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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:14:55 UTC

Update Date

2022-03-07 02:56:41 UTC

HMDB ID

HMDB0040676

Secondary Accession Numbers

HMDB40676

Metabolite Identification

Common Name

(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan

Description

(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8'' (2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan has been detected, but not quantified in, a few different foods, such as alcoholic beverages, fruits, and herbs and spices. This could make (2S,2'r,3S,3'r,4S)-3,4',5,7-tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 05061312022D          

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M  END

HMDB0040676
     RDKit          3D
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahy...
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M  END


  Mrv0541 05061312022D          

 41 47  0  0  0  0            999 V2000
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    1.0109    0.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    1.0098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0341    3.8215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0345    1.6131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 31  2  0  0  0  0
  2  3  2  0  0  0  0
  2 26  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 30  2  0  0  0  0
  5 13  1  0  0  0  0
  6  7  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 28  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  1  0  0  0  0
 15 34  1  0  0  0  0
 15 38  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 41  1  0  0  0  0
 18 19  1  0  0  0  0
 18 39  1  0  0  0  0
 19 20  2  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 40  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 37  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040676

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1CC2=C(OC1C1=CC(O)=CC(O)=C1)C1=C(OC3(OC4=C(C1C3O)C(O)=CC(O)=C4)C1=CC=C(O)C=C1)C=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C30H24O11/c31-14-3-1-13(2-4-14)30-29(38)26(24-20(36)8-17(34)9-22(24)40-30)25-23(41-30)11-19(35)18-10-21(37)27(39-28(18)25)12-5-15(32)7-16(33)6-12/h1-9,11,21,26-27,29,31-38H,10H2

> <INCHI_KEY>
FCJSPNBYCRWDHZ-UHFFFAOYSA-N

> <FORMULA>
C30H24O11

> <MOLECULAR_WEIGHT>
560.505

> <EXACT_MASS>
560.13186161

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
55.61377444735812

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-(3,5-dihydroxyphenyl)-13-(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2(11),3(8),9,15(20),16,18-hexaene-6,9,17,19,21-pentol

> <ALOGPS_LOGP>
2.59

> <JCHEM_LOGP>
3.8940974183333332

> <ALOGPS_LOGS>
-3.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.146725673009716

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.701489346631197

> <JCHEM_PKA_STRONGEST_BASIC>
-3.307130667303027

> <JCHEM_POLAR_SURFACE_AREA>
189.52999999999997

> <JCHEM_REFRACTIVITY>
142.21540000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.76e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(3,5-dihydroxyphenyl)-13-(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2(11),3(8),9,15(20),16,18-hexaene-6,9,17,19,21-pentol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040676
     RDKit          3D
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahy...
 65 71  0  0  0  0  0  0  0  0999 V2000
   -7.0712   -4.2490   -0.4400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0350   -3.3112   -0.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1976   -2.2568    0.6313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1532   -1.3343    0.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9623   -1.4412    0.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8419   -0.5258    0.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1431    0.4652    1.3052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3312    1.6100    1.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6164    2.4725    2.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8840    3.6102    2.6139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1454    4.5025    3.6907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8925    3.8922    1.7177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6244    3.0210    0.6515 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3949    3.4435   -0.1817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3412    1.8537    0.4657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0949    0.9151   -0.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1648   -0.2090   -0.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5462   -1.3208    0.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2525   -2.4298    0.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4772   -2.5027   -0.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2899   -3.6170   -0.0442 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8891   -1.4537   -0.9112 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0810   -0.3211   -1.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5312    0.7176   -1.8131 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9517    0.8547   -2.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6882    0.9305   -0.7484 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0684    1.3091    0.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7391    1.4335    1.6516 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0181    1.8170    2.7787 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0921    1.1730    1.6723 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7339    0.8037    0.5266 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0940    0.5376    0.5188 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0241    0.6878   -0.6665 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3021   -0.5089   -2.6687 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5516   -0.4798   -3.2233 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2288   -1.5683   -1.5983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7630   -1.2454    0.9295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4640    0.2008   -0.9312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2389   -0.5618   -2.0408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8321   -2.5231   -0.7214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8455   -3.4249   -0.9088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9139   -4.1129    0.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1239   -2.1517    1.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3359   -0.5350    1.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4165    2.2272    3.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8384    5.2248    3.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3248    4.8004    1.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7033    2.9888   -0.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9057    1.4552   -1.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0405   -3.2888    1.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1101   -4.3609    0.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1996    1.6127   -2.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0083    1.4793    0.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5980    1.0841    3.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6257    1.2741    2.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7857    1.2652    0.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6139    0.3961   -1.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5457   -0.7237   -3.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7312    0.3633   -3.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0576   -1.5533   -0.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1958   -2.5549   -2.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1530    1.0532   -1.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6964    0.0025   -2.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9250   -2.6513   -1.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7198   -4.2607   -1.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 25 34  1  0
 34 35  1  0
 34 36  1  0
 18 37  1  0
 16 38  1  0
 38 39  1  0
  5 40  1  0
 40 41  2  0
 41  2  1  0
 37  6  1  0
 38  6  1  0
 15  8  1  0
 23 17  1  0
 33 26  1  0
 36 22  1  0
  1 42  1  0
  3 43  1  0
  4 44  1  0
  9 45  1  0
 11 46  1  0
 12 47  1  0
 14 48  1  0
 16 49  1  0
 19 50  1  0
 21 51  1  0
 25 52  1  0
 27 53  1  0
 29 54  1  0
 30 55  1  0
 32 56  1  0
 33 57  1  0
 34 58  1  0
 35 59  1  0
 36 60  1  0
 36 61  1  0
 38 62  1  0
 39 63  1  0
 40 64  1  0
 41 65  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -3.893   3.135   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.125   2.212   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.942   0.683   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.526   0.077   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -3.372  -1.456   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -2.115  -5.044   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.870  -6.386   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.410  -6.404   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -5.164  -7.746   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -5.195  -5.079   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.440  -3.737   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.900  -3.719   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.146  -2.376   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.612  -2.990   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       3.284  -0.296   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.543   0.591   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.405   2.124   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.008   2.772   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.869   4.305   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.472   4.953   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334   6.486   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.593   7.373   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.129   5.192   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.990   6.726   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.249   7.612   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -6.541   2.818   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -0.459  -1.456   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -1.839  -0.843   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.766   0.385   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.294   1.001   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.477   2.530   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -1.245   3.453   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       4.820  -2.477   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       3.423  -1.830   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.163  -2.716   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.766  -2.069   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.628  -0.535   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.887   0.351   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       1.749   1.885   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -0.064   7.133   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       5.664   3.011   0.000  0.00  0.00           O+0
CONECT    1    2   31                                                       
CONECT    2    1    3   26                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   30                                                  
CONECT    5    4   13                                                       
CONECT    6    7   12                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12    6   11   13                                                  
CONECT   13    5   12   14   28                                             
CONECT   14   13   36                                                       
CONECT   15   16   34   38                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   41                                                  
CONECT   18   17   19   39                                                  
CONECT   19   18   20   23                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   40                                                  
CONECT   22   21   24                                                       
CONECT   23   19   24                                                       
CONECT   24   22   23   25                                                  
CONECT   25   24                                                            
CONECT   26    2                                                            
CONECT   27   28                                                            
CONECT   28   13   27   29                                                  
CONECT   29   28   30   37                                                  
CONECT   30    4   29   31                                                  
CONECT   31    1   30   32                                                  
CONECT   32   31                                                            
CONECT   33   34                                                            
CONECT   34   15   33   35                                                  
CONECT   35   34   36                                                       
CONECT   36   14   35   37                                                  
CONECT   37   29   36   38                                                  
CONECT   38   15   37   39                                                  
CONECT   39   18   38                                                       
CONECT   40   21                                                            
CONECT   41   17                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   94    0
END

COMPND    HMDB0040676
HETATM    1  O1  UNL     1      -7.071  -4.249  -0.440  1.00  0.00           O  
HETATM    2  C1  UNL     1      -6.035  -3.311  -0.242  1.00  0.00           C  
HETATM    3  C2  UNL     1      -6.198  -2.257   0.631  1.00  0.00           C  
HETATM    4  C3  UNL     1      -5.153  -1.334   0.820  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.962  -1.441   0.159  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.842  -0.526   0.310  1.00  0.00           C  
HETATM    7  O2  UNL     1      -3.143   0.465   1.305  1.00  0.00           O  
HETATM    8  C6  UNL     1      -2.331   1.610   1.389  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.616   2.472   2.468  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.884   3.610   2.614  1.00  0.00           C  
HETATM   11  O3  UNL     1      -2.145   4.502   3.691  1.00  0.00           O  
HETATM   12  C9  UNL     1      -0.893   3.892   1.718  1.00  0.00           C  
HETATM   13  C10 UNL     1      -0.624   3.021   0.652  1.00  0.00           C  
HETATM   14  O4  UNL     1       0.395   3.443  -0.182  1.00  0.00           O  
HETATM   15  C11 UNL     1      -1.341   1.854   0.466  1.00  0.00           C  
HETATM   16  C12 UNL     1      -1.095   0.915  -0.625  1.00  0.00           C  
HETATM   17  C13 UNL     1      -0.165  -0.209  -0.442  1.00  0.00           C  
HETATM   18  C14 UNL     1      -0.546  -1.321   0.328  1.00  0.00           C  
HETATM   19  C15 UNL     1       0.252  -2.430   0.466  1.00  0.00           C  
HETATM   20  C16 UNL     1       1.477  -2.503  -0.157  1.00  0.00           C  
HETATM   21  O5  UNL     1       2.290  -3.617  -0.044  1.00  0.00           O  
HETATM   22  C17 UNL     1       1.889  -1.454  -0.911  1.00  0.00           C  
HETATM   23  C18 UNL     1       1.081  -0.321  -1.051  1.00  0.00           C  
HETATM   24  O6  UNL     1       1.531   0.718  -1.813  1.00  0.00           O  
HETATM   25  C19 UNL     1       2.952   0.855  -2.025  1.00  0.00           C  
HETATM   26  C20 UNL     1       3.688   0.931  -0.748  1.00  0.00           C  
HETATM   27  C21 UNL     1       3.068   1.309   0.457  1.00  0.00           C  
HETATM   28  C22 UNL     1       3.739   1.433   1.652  1.00  0.00           C  
HETATM   29  O7  UNL     1       3.018   1.817   2.779  1.00  0.00           O  
HETATM   30  C23 UNL     1       5.092   1.173   1.672  1.00  0.00           C  
HETATM   31  C24 UNL     1       5.734   0.804   0.527  1.00  0.00           C  
HETATM   32  O8  UNL     1       7.094   0.538   0.519  1.00  0.00           O  
HETATM   33  C25 UNL     1       5.024   0.688  -0.666  1.00  0.00           C  
HETATM   34  C26 UNL     1       3.302  -0.509  -2.669  1.00  0.00           C  
HETATM   35  O9  UNL     1       4.552  -0.480  -3.223  1.00  0.00           O  
HETATM   36  C27 UNL     1       3.229  -1.568  -1.598  1.00  0.00           C  
HETATM   37  O10 UNL     1      -1.763  -1.245   0.930  1.00  0.00           O  
HETATM   38  C28 UNL     1      -2.464   0.201  -0.931  1.00  0.00           C  
HETATM   39  O11 UNL     1      -2.239  -0.562  -2.041  1.00  0.00           O  
HETATM   40  C29 UNL     1      -3.832  -2.523  -0.721  1.00  0.00           C  
HETATM   41  C30 UNL     1      -4.846  -3.425  -0.909  1.00  0.00           C  
HETATM   42  H1  UNL     1      -7.914  -4.113   0.068  1.00  0.00           H  
HETATM   43  H2  UNL     1      -7.124  -2.152   1.159  1.00  0.00           H  
HETATM   44  H3  UNL     1      -5.336  -0.535   1.514  1.00  0.00           H  
HETATM   45  H4  UNL     1      -3.416   2.227   3.171  1.00  0.00           H  
HETATM   46  H5  UNL     1      -2.838   5.225   3.439  1.00  0.00           H  
HETATM   47  H6  UNL     1      -0.325   4.800   1.856  1.00  0.00           H  
HETATM   48  H7  UNL     1       0.703   2.989  -0.990  1.00  0.00           H  
HETATM   49  H8  UNL     1      -0.906   1.455  -1.604  1.00  0.00           H  
HETATM   50  H9  UNL     1      -0.041  -3.289   1.062  1.00  0.00           H  
HETATM   51  H10 UNL     1       2.110  -4.361   0.634  1.00  0.00           H  
HETATM   52  H11 UNL     1       3.200   1.613  -2.753  1.00  0.00           H  
HETATM   53  H12 UNL     1       2.008   1.479   0.364  1.00  0.00           H  
HETATM   54  H13 UNL     1       2.598   1.084   3.366  1.00  0.00           H  
HETATM   55  H14 UNL     1       5.626   1.274   2.626  1.00  0.00           H  
HETATM   56  H15 UNL     1       7.786   1.265   0.337  1.00  0.00           H  
HETATM   57  H16 UNL     1       5.614   0.396  -1.524  1.00  0.00           H  
HETATM   58  H17 UNL     1       2.546  -0.724  -3.465  1.00  0.00           H  
HETATM   59  H18 UNL     1       4.731   0.363  -3.745  1.00  0.00           H  
HETATM   60  H19 UNL     1       4.058  -1.553  -0.893  1.00  0.00           H  
HETATM   61  H20 UNL     1       3.196  -2.555  -2.135  1.00  0.00           H  
HETATM   62  H21 UNL     1      -3.153   1.053  -1.063  1.00  0.00           H  
HETATM   63  H22 UNL     1      -1.696   0.002  -2.679  1.00  0.00           H  
HETATM   64  H23 UNL     1      -2.925  -2.651  -1.254  1.00  0.00           H  
HETATM   65  H24 UNL     1      -4.720  -4.261  -1.602  1.00  0.00           H  
CONECT    1    2   42
CONECT    2    3    3   41
CONECT    3    4   43
CONECT    4    5    5   44
CONECT    5    6   40
CONECT    6    7   37   38
CONECT    7    8
CONECT    8    9    9   15
CONECT    9   10   45
CONECT   10   11   12   12
CONECT   11   46
CONECT   12   13   47
CONECT   13   14   15   15
CONECT   14   48
CONECT   15   16
CONECT   16   17   38   49
CONECT   17   18   18   23
CONECT   18   19   37
CONECT   19   20   20   50
CONECT   20   21   22
CONECT   21   51
CONECT   22   23   23   36
CONECT   23   24
CONECT   24   25
CONECT   25   26   34   52
CONECT   26   27   27   33
CONECT   27   28   53
CONECT   28   29   30   30
CONECT   29   54
CONECT   30   31   55
CONECT   31   32   33   33
CONECT   32   56
CONECT   33   57
CONECT   34   35   36   58
CONECT   35   59
CONECT   36   60   61
CONECT   38   39   62
CONECT   39   63
CONECT   40   41   41   64
CONECT   41   65
END

HMDB0040676
     RDKit          3D
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahy...
 65 71  0  0  0  0  0  0  0  0999 V2000
   -7.0712   -4.2490   -0.4400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0350   -3.3112   -0.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1976   -2.2568    0.6313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1532   -1.3343    0.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9623   -1.4412    0.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8419   -0.5258    0.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1431    0.4652    1.3052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3312    1.6100    1.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6164    2.4725    2.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8840    3.6102    2.6139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1454    4.5025    3.6907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8925    3.8922    1.7177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6244    3.0210    0.6515 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3949    3.4435   -0.1817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3412    1.8537    0.4657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0949    0.9151   -0.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1648   -0.2090   -0.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5462   -1.3208    0.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2525   -2.4298    0.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4772   -2.5027   -0.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2899   -3.6170   -0.0442 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8891   -1.4537   -0.9112 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0810   -0.3211   -1.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5312    0.7176   -1.8131 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9517    0.8547   -2.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6882    0.9305   -0.7484 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0684    1.3091    0.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7391    1.4335    1.6516 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0181    1.8170    2.7787 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0921    1.1730    1.6723 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7339    0.8037    0.5266 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0940    0.5376    0.5188 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0241    0.6878   -0.6665 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3021   -0.5089   -2.6687 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5516   -0.4798   -3.2233 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2288   -1.5683   -1.5983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7630   -1.2454    0.9295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4640    0.2008   -0.9312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2389   -0.5618   -2.0408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8321   -2.5231   -0.7214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8455   -3.4249   -0.9088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9139   -4.1129    0.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1239   -2.1517    1.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3359   -0.5350    1.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4165    2.2272    3.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8384    5.2248    3.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3248    4.8004    1.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7033    2.9888   -0.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9057    1.4552   -1.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0405   -3.2888    1.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1101   -4.3609    0.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1996    1.6127   -2.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0083    1.4793    0.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5980    1.0841    3.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6257    1.2741    2.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7857    1.2652    0.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6139    0.3961   -1.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5457   -0.7237   -3.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7312    0.3633   -3.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0576   -1.5533   -0.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1958   -2.5549   -2.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1530    1.0532   -1.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6964    0.0025   -2.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9250   -2.6513   -1.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7198   -4.2607   -1.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 25 34  1  0
 34 35  1  0
 34 36  1  0
 18 37  1  0
 16 38  1  0
 38 39  1  0
  5 40  1  0
 40 41  2  0
 41  2  1  0
 37  6  1  0
 38  6  1  0
 15  8  1  0
 23 17  1  0
 33 26  1  0
 36 22  1  0
  1 42  1  0
  3 43  1  0
  4 44  1  0
  9 45  1  0
 11 46  1  0
 12 47  1  0
 14 48  1  0
 16 49  1  0
 19 50  1  0
 21 51  1  0
 25 52  1  0
 27 53  1  0
 29 54  1  0
 30 55  1  0
 32 56  1  0
 33 57  1  0
 34 58  1  0
 35 59  1  0
 36 60  1  0
 36 61  1  0
 38 62  1  0
 39 63  1  0
 40 64  1  0
 41 65  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₀H₂₄O₁₁

Average Molecular Weight

560.505

Monoisotopic Molecular Weight

560.13186161

IUPAC Name

5-(3,5-dihydroxyphenyl)-13-(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2(11),3(8),9,15(20),16,18-hexaene-6,9,17,19,21-pentol

Traditional Name

5-(3,5-dihydroxyphenyl)-13-(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2(11),3(8),9,15(20),16,18-hexaene-6,9,17,19,21-pentol

CAS Registry Number

148843-32-7

SMILES

OC1CC2=C(OC1C1=CC(O)=CC(O)=C1)C1=C(OC3(OC4=C(C1C3O)C(O)=CC(O)=C4)C1=CC=C(O)C=C1)C=C2O

InChI Identifier

InChI=1S/C30H24O11/c31-14-3-1-13(2-4-14)30-29(38)26(24-20(36)8-17(34)9-22(24)40-30)25-23(41-30)11-19(35)18-10-21(37)27(39-28(18)25)12-5-15(32)7-16(33)6-12/h1-9,11,21,26-27,29,31-38H,10H2

InChI Key

FCJSPNBYCRWDHZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Biflavonoids and polyflavonoids

Direct Parent

Biflavonoids and polyflavonoids

Alternative Parents

Substituents

A-type proanthocyanidin
Bi- and polyflavonoid skeleton
Pyranoflavonoid
Flavan-3-ol
Hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
3-hydroxyflavonoid
3'-hydroxyflavonoid
Flavan
Pyranochromene
1-benzopyran
Chromane
Benzopyran
Resorcinol
1-hydroxy-2-unsubstituted benzenoid
Phenol
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Ketal
Monocyclic benzene moiety
Benzenoid
Secondary alcohol
Ether
Polyol
Organoheterocyclic compound
Oxacycle
Acetal
Organic oxygen compound
Alcohol
Organooxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0040676)
Cell membrane (HMDB: HMDB0040676)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040676)

Source

Exogenous

Exogenous (HMDB: HMDB0040676)

Food

Food (HMDB: HMDB0040676)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Fruit

Fruits (FooDB: FOOD00871)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Endogenous

Plant

Plant (HMDB: HMDB0040676)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0040676)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.098 g/L	ALOGPS
logP	2.59	ALOGPS
logP	3.89	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	8.7	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	189.53 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	142.22 m³·mol⁻¹	ChemAxon
Polarizability	55.61 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	225.095	31661259
DarkChem	[M-H]-	217.097	31661259
DeepCCS	[M+H]+	215.562	30932474
DeepCCS	[M-H]-	213.488	30932474
DeepCCS	[M-2H]-	246.729	30932474
DeepCCS	[M+Na]+	221.453	30932474
AllCCS	[M+H]+	233.6	32859911
AllCCS	[M+H-H2O]+	231.9	32859911
AllCCS	[M+NH4]+	235.2	32859911
AllCCS	[M+Na]+	235.7	32859911
AllCCS	[M-H]-	227.3	32859911
AllCCS	[M+Na-2H]-	228.5	32859911
AllCCS	[M+HCOO]-	229.9	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	4.35 minutes	32390414
Predicted by Siyang on May 30, 2022	10.9764 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.41 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	94.7 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1642.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	160.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	125.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	142.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	91.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	572.0 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	374.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	665.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	695.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	403.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1324.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	267.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	288.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	389.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	470.6 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	269.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan	OC1CC2=C(OC1C1=CC(O)=CC(O)=C1)C1=C(OC3(OC4=C(C1C3O)C(O)=CC(O)=C4)C1=CC=C(O)C=C1)C=C2O	7003.8	Standard polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan	OC1CC2=C(OC1C1=CC(O)=CC(O)=C1)C1=C(OC3(OC4=C(C1C3O)C(O)=CC(O)=C4)C1=CC=C(O)C=C1)C=C2O	5043.4	Standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan	OC1CC2=C(OC1C1=CC(O)=CC(O)=C1)C1=C(OC3(OC4=C(C1C3O)C(O)=CC(O)=C4)C1=CC=C(O)C=C1)C=C2O	5901.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,1TMS,isomer #1	C[Si](C)(C)OC1CC2=C(O)C=C3OC4(C5=CC=C(O)C=C5)OC5=CC(O)=CC(O)=C5C(C3=C2OC1C1=CC(O)=CC(O)=C1)C4O	5410.3	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,1TMS,isomer #2	C[Si](C)(C)OC1=CC(O)=CC(C2OC3=C(CC2O)C(O)=CC2=C3C3C4=C(O)C=C(O)C=C4OC(C4=CC=C(O)C=C4)(O2)C3O)=C1	5472.9	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,1TMS,isomer #3	C[Si](C)(C)OC1C2C3=C(O)C=C(O)C=C3OC1(C1=CC=C(O)C=C1)OC1=CC(O)=C3CC(O)C(C4=CC(O)=CC(O)=C4)OC3=C12	5414.3	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,1TMS,isomer #4	C[Si](C)(C)OC1=CC(O)=CC2=C1C1C3=C(C=C(O)C4=C3OC(C3=CC(O)=CC(O)=C3)C(O)C4)OC(C3=CC=C(O)C=C3)(O2)C1O	5450.0	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,1TMS,isomer #5	C[Si](C)(C)OC1=CC(O)=C2C(=C1)OC1(C3=CC=C(O)C=C3)OC3=CC(O)=C4CC(O)C(C5=CC(O)=CC(O)=C5)OC4=C3C2C1O	5495.1	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,1TMS,isomer #6	C[Si](C)(C)OC1=CC=C(C23OC4=CC(O)=CC(O)=C4C(C4=C(C=C(O)C5=C4OC(C4=CC(O)=CC(O)=C4)C(O)C5)O2)C3O)C=C1	5504.0	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,1TMS,isomer #7	C[Si](C)(C)OC1=CC2=C(C3=C1CC(O)C(C1=CC(O)=CC(O)=C1)O3)C1C3=C(O)C=C(O)C=C3OC(C3=CC=C(O)C=C3)(O2)C1O	5444.0	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,2TMS,isomer #1	C[Si](C)(C)OC1=CC2=C(C3=C1CC(O[Si](C)(C)C)C(C1=CC(O)=CC(O)=C1)O3)C1C3=C(O)C=C(O)C=C3OC(C3=CC=C(O)C=C3)(O2)C1O	5384.5	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,2TMS,isomer #10	C[Si](C)(C)OC1=CC(O)=CC(C2OC3=C(CC2O)C(O)=CC2=C3C3C4=C(O)C=C(O[Si](C)(C)C)C=C4OC(C4=CC=C(O)C=C4)(O2)C3O)=C1	5426.1	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,2TMS,isomer #11	C[Si](C)(C)OC1=CC=C(C23OC4=CC(O)=CC(O)=C4C(C4=C(C=C(O)C5=C4OC(C4=CC(O)=CC(O[Si](C)(C)C)=C4)C(O)C5)O2)C3O)C=C1	5428.2	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,2TMS,isomer #12	C[Si](C)(C)OC1=CC(O)=CC(C2OC3=C(CC2O)C(O)=CC2=C3C3C4=C(O)C=C(O)C=C4OC(C4=CC=C(O)C=C4)(O2)C3O[Si](C)(C)C)=C1	5347.4	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,2TMS,isomer #13	C[Si](C)(C)OC1=CC(O)=CC2=C1C1C3=C(C=C(O)C4=C3OC(C3=CC(O)=CC(O)=C3)C(O)C4)OC(C3=CC=C(O)C=C3)(O2)C1O[Si](C)(C)C	5364.0	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,2TMS,isomer #14	C[Si](C)(C)OC1=CC(O)=C2C(=C1)OC1(C3=CC=C(O)C=C3)OC3=CC(O)=C4CC(O)C(C5=CC(O)=CC(O)=C5)OC4=C3C2C1O[Si](C)(C)C	5397.7	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,2TMS,isomer #15	C[Si](C)(C)OC1=CC=C(C23OC4=CC(O)=CC(O)=C4C(C4=C(C=C(O)C5=C4OC(C4=CC(O)=CC(O)=C4)C(O)C5)O2)C3O[Si](C)(C)C)C=C1	5396.9	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,2TMS,isomer #16	C[Si](C)(C)OC1=CC2=C(C3=C1CC(O)C(C1=CC(O)=CC(O)=C1)O3)C1C3=C(O)C=C(O)C=C3OC(C3=CC=C(O)C=C3)(O2)C1O[Si](C)(C)C	5350.6	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,2TMS,isomer #17	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1)C1C3=C(C=C(O)C4=C3OC(C3=CC(O)=CC(O)=C3)C(O)C4)OC(C3=CC=C(O)C=C3)(O2)C1O	5398.3	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,2TMS,isomer #18	C[Si](C)(C)OC1=CC2=C(C3=C1CC(O)C(C1=CC(O)=CC(O)=C1)O3)C1C3=C(C=C(O)C=C3O[Si](C)(C)C)OC(C3=CC=C(O)C=C3)(O2)C1O	5374.1	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,2TMS,isomer #19	C[Si](C)(C)OC1=CC=C(C23OC4=CC(O)=CC(O[Si](C)(C)C)=C4C(C4=C(C=C(O)C5=C4OC(C4=CC(O)=CC(O)=C4)C(O)C5)O2)C3O)C=C1	5410.2	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,2TMS,isomer #2	C[Si](C)(C)OC1=CC(O)=CC(C2OC3=C(CC2O[Si](C)(C)C)C(O)=CC2=C3C3C4=C(O)C=C(O)C=C4OC(C4=CC=C(O)C=C4)(O2)C3O)=C1	5388.3	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,2TMS,isomer #20	C[Si](C)(C)OC1=CC=C(C23OC4=CC(O[Si](C)(C)C)=CC(O)=C4C(C4=C(C=C(O)C5=C4OC(C4=CC(O)=CC(O)=C4)C(O)C5)O2)C3O)C=C1	5459.3	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,2TMS,isomer #21	C[Si](C)(C)OC1=CC(O)=C2C(=C1)OC1(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C)=C4CC(O)C(C5=CC(O)=CC(O)=C5)OC4=C3C2C1O	5425.0	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,2TMS,isomer #22	C[Si](C)(C)OC1=CC=C(C23OC4=CC(O)=CC(O)=C4C(C4=C(C=C(O[Si](C)(C)C)C5=C4OC(C4=CC(O)=CC(O)=C4)C(O)C5)O2)C3O)C=C1	5417.7	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,2TMS,isomer #3	C[Si](C)(C)OC1=CC(O)=CC2=C1C1C3=C(C=C(O)C4=C3OC(C3=CC(O)=CC(O)=C3)C(O[Si](C)(C)C)C4)OC(C3=CC=C(O)C=C3)(O2)C1O	5375.8	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,2TMS,isomer #4	C[Si](C)(C)OC1=CC(O)=C2C(=C1)OC1(C3=CC=C(O)C=C3)OC3=CC(O)=C4CC(O[Si](C)(C)C)C(C5=CC(O)=CC(O)=C5)OC4=C3C2C1O	5419.9	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,2TMS,isomer #5	C[Si](C)(C)OC1=CC=C(C23OC4=CC(O)=CC(O)=C4C(C4=C(C=C(O)C5=C4OC(C4=CC(O)=CC(O)=C4)C(O[Si](C)(C)C)C5)O2)C3O)C=C1	5412.4	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,2TMS,isomer #6	C[Si](C)(C)OC1CC2=C(O)C=C3OC4(C5=CC=C(O)C=C5)OC5=CC(O)=CC(O)=C5C(C3=C2OC1C1=CC(O)=CC(O)=C1)C4O[Si](C)(C)C	5346.2	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,2TMS,isomer #7	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=CC(C2OC3=C(CC2O)C(O)=CC2=C3C3C4=C(O)C=C(O)C=C4OC(C4=CC=C(O)C=C4)(O2)C3O)=C1	5403.2	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,2TMS,isomer #8	C[Si](C)(C)OC1=CC(O)=CC(C2OC3=C(CC2O)C(O[Si](C)(C)C)=CC2=C3C3C4=C(O)C=C(O)C=C4OC(C4=CC=C(O)C=C4)(O2)C3O)=C1	5389.1	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,2TMS,isomer #9	C[Si](C)(C)OC1=CC(O)=CC(C2OC3=C(CC2O)C(O)=CC2=C3C3C4=C(C=C(O)C=C4O[Si](C)(C)C)OC(C4=CC=C(O)C=C4)(O2)C3O)=C1	5370.1	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,3TMS,isomer #1	C[Si](C)(C)OC1=CC(O)=CC(C2OC3=C(CC2O[Si](C)(C)C)C(O[Si](C)(C)C)=CC2=C3C3C4=C(O)C=C(O)C=C4OC(C4=CC=C(O)C=C4)(O2)C3O)=C1	5334.0	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,3TMS,isomer #10	C[Si](C)(C)OC1=CC(O)=CC(C2OC3=C(CC2O[Si](C)(C)C)C(O)=CC2=C3C3C4=C(O)C=C(O)C=C4OC(C4=CC=C(O)C=C4)(O2)C3O[Si](C)(C)C)=C1	5265.2	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,3TMS,isomer #11	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1)C1C3=C(C=C(O)C4=C3OC(C3=CC(O)=CC(O)=C3)C(O[Si](C)(C)C)C4)OC(C3=CC=C(O)C=C3)(O2)C1O	5334.9	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,3TMS,isomer #12	C[Si](C)(C)OC1=CC=C(C23OC4=CC(O)=CC(O[Si](C)(C)C)=C4C(C4=C(C=C(O)C5=C4OC(C4=CC(O)=CC(O)=C4)C(O[Si](C)(C)C)C5)O2)C3O)C=C1	5338.6	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,3TMS,isomer #13	C[Si](C)(C)OC1=CC(O)=CC2=C1C1C3=C(C=C(O)C4=C3OC(C3=CC(O)=CC(O)=C3)C(O[Si](C)(C)C)C4)OC(C3=CC=C(O)C=C3)(O2)C1O[Si](C)(C)C	5289.0	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,3TMS,isomer #14	C[Si](C)(C)OC1=CC=C(C23OC4=CC(O[Si](C)(C)C)=CC(O)=C4C(C4=C(C=C(O)C5=C4OC(C4=CC(O)=CC(O)=C4)C(O[Si](C)(C)C)C5)O2)C3O)C=C1	5383.3	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,3TMS,isomer #15	C[Si](C)(C)OC1=CC(O)=C2C(=C1)OC1(C3=CC=C(O)C=C3)OC3=CC(O)=C4CC(O[Si](C)(C)C)C(C5=CC(O)=CC(O)=C5)OC4=C3C2C1O[Si](C)(C)C	5302.3	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,3TMS,isomer #16	C[Si](C)(C)OC1=CC=C(C23OC4=CC(O)=CC(O)=C4C(C4=C(C=C(O)C5=C4OC(C4=CC(O)=CC(O)=C4)C(O[Si](C)(C)C)C5)O2)C3O[Si](C)(C)C)C=C1	5293.4	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,3TMS,isomer #17	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=CC(C2OC3=C(CC2O)C(O[Si](C)(C)C)=CC2=C3C3C4=C(O)C=C(O)C=C4OC(C4=CC=C(O)C=C4)(O2)C3O)=C1	5283.8	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,3TMS,isomer #18	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=CC(C2OC3=C(CC2O)C(O)=CC2=C3C3C4=C(C=C(O)C=C4O[Si](C)(C)C)OC(C4=CC=C(O)C=C4)(O2)C3O)=C1	5242.3	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,3TMS,isomer #19	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=CC(C2OC3=C(CC2O)C(O)=CC2=C3C3C4=C(O)C=C(O[Si](C)(C)C)C=C4OC(C4=CC=C(O)C=C4)(O2)C3O)=C1	5292.2	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,3TMS,isomer #2	C[Si](C)(C)OC1=CC2=C(C3=C1CC(O[Si](C)(C)C)C(C1=CC(O)=CC(O)=C1)O3)C1C3=C(C=C(O)C=C3O[Si](C)(C)C)OC(C3=CC=C(O)C=C3)(O2)C1O	5325.5	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,3TMS,isomer #20	C[Si](C)(C)OC1=CC=C(C23OC4=CC(O)=CC(O)=C4C(C4=C(C=C(O)C5=C4OC(C4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4)C(O)C5)O2)C3O)C=C1	5306.2	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,3TMS,isomer #21	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=CC(C2OC3=C(CC2O)C(O)=CC2=C3C3C4=C(O)C=C(O)C=C4OC(C4=CC=C(O)C=C4)(O2)C3O[Si](C)(C)C)=C1	5246.6	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,3TMS,isomer #22	C[Si](C)(C)OC1=CC(O)=CC(C2OC3=C(CC2O)C(O[Si](C)(C)C)=CC2=C3C3C4=C(C=C(O)C=C4O[Si](C)(C)C)OC(C4=CC=C(O)C=C4)(O2)C3O)=C1	5260.5	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,3TMS,isomer #23	C[Si](C)(C)OC1=CC(O)=CC(C2OC3=C(CC2O)C(O[Si](C)(C)C)=CC2=C3C3C4=C(O)C=C(O[Si](C)(C)C)C=C4OC(C4=CC=C(O)C=C4)(O2)C3O)=C1	5308.3	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,3TMS,isomer #24	C[Si](C)(C)OC1=CC=C(C23OC4=CC(O)=CC(O)=C4C(C4=C(C=C(O[Si](C)(C)C)C5=C4OC(C4=CC(O)=CC(O[Si](C)(C)C)=C4)C(O)C5)O2)C3O)C=C1	5314.4	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,3TMS,isomer #25	C[Si](C)(C)OC1=CC(O)=CC(C2OC3=C(CC2O)C(O[Si](C)(C)C)=CC2=C3C3C4=C(O)C=C(O)C=C4OC(C4=CC=C(O)C=C4)(O2)C3O[Si](C)(C)C)=C1	5260.9	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,3TMS,isomer #26	C[Si](C)(C)OC1=CC(O)=CC(C2OC3=C(CC2O)C(O)=CC2=C3C3C4=C(C=C(O[Si](C)(C)C)C=C4O[Si](C)(C)C)OC(C4=CC=C(O)C=C4)(O2)C3O)=C1	5255.6	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,3TMS,isomer #27	C[Si](C)(C)OC1=CC=C(C23OC4=CC(O)=CC(O[Si](C)(C)C)=C4C(C4=C(C=C(O)C5=C4OC(C4=CC(O)=CC(O[Si](C)(C)C)=C4)C(O)C5)O2)C3O)C=C1	5287.5	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,3TMS,isomer #28	C[Si](C)(C)OC1=CC(O)=CC(C2OC3=C(CC2O)C(O)=CC2=C3C3C4=C(C=C(O)C=C4O[Si](C)(C)C)OC(C4=CC=C(O)C=C4)(O2)C3O[Si](C)(C)C)=C1	5265.0	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,3TMS,isomer #29	C[Si](C)(C)OC1=CC=C(C23OC4=CC(O[Si](C)(C)C)=CC(O)=C4C(C4=C(C=C(O)C5=C4OC(C4=CC(O)=CC(O[Si](C)(C)C)=C4)C(O)C5)O2)C3O)C=C1	5330.0	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,3TMS,isomer #3	C[Si](C)(C)OC1=CC(O)=C2C(=C1)OC1(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C)=C4CC(O[Si](C)(C)C)C(C5=CC(O)=CC(O)=C5)OC4=C3C2C1O	5363.0	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,3TMS,isomer #30	C[Si](C)(C)OC1=CC(O)=CC(C2OC3=C(CC2O)C(O)=CC2=C3C3C4=C(O)C=C(O[Si](C)(C)C)C=C4OC(C4=CC=C(O)C=C4)(O2)C3O[Si](C)(C)C)=C1	5273.7	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,3TMS,isomer #31	C[Si](C)(C)OC1=CC=C(C23OC4=CC(O)=CC(O)=C4C(C4=C(C=C(O)C5=C4OC(C4=CC(O)=CC(O[Si](C)(C)C)=C4)C(O)C5)O2)C3O[Si](C)(C)C)C=C1	5292.0	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,3TMS,isomer #32	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1)C1C3=C(C=C(O)C4=C3OC(C3=CC(O)=CC(O)=C3)C(O)C4)OC(C3=CC=C(O)C=C3)(O2)C1O[Si](C)(C)C	5301.1	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,3TMS,isomer #33	C[Si](C)(C)OC1=CC2=C(C3=C1CC(O)C(C1=CC(O)=CC(O)=C1)O3)C1C3=C(C=C(O)C=C3O[Si](C)(C)C)OC(C3=CC=C(O)C=C3)(O2)C1O[Si](C)(C)C	5287.6	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,3TMS,isomer #34	C[Si](C)(C)OC1=CC=C(C23OC4=CC(O)=CC(O[Si](C)(C)C)=C4C(C4=C(C=C(O)C5=C4OC(C4=CC(O)=CC(O)=C4)C(O)C5)O2)C3O[Si](C)(C)C)C=C1	5314.3	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,3TMS,isomer #35	C[Si](C)(C)OC1=CC=C(C23OC4=CC(O[Si](C)(C)C)=CC(O)=C4C(C4=C(C=C(O)C5=C4OC(C4=CC(O)=CC(O)=C4)C(O)C5)O2)C3O[Si](C)(C)C)C=C1	5331.3	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,3TMS,isomer #36	C[Si](C)(C)OC1=CC(O)=C2C(=C1)OC1(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C)=C4CC(O)C(C5=CC(O)=CC(O)=C5)OC4=C3C2C1O[Si](C)(C)C	5299.9	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,3TMS,isomer #37	C[Si](C)(C)OC1=CC=C(C23OC4=CC(O)=CC(O)=C4C(C4=C(C=C(O[Si](C)(C)C)C5=C4OC(C4=CC(O)=CC(O)=C4)C(O)C5)O2)C3O[Si](C)(C)C)C=C1	5309.4	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,3TMS,isomer #38	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1)C1C3=C(C=C(O[Si](C)(C)C)C4=C3OC(C3=CC(O)=CC(O)=C3)C(O)C4)OC(C3=CC=C(O)C=C3)(O2)C1O	5298.5	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,3TMS,isomer #39	C[Si](C)(C)OC1=CC=C(C23OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4C(C4=C(C=C(O)C5=C4OC(C4=CC(O)=CC(O)=C4)C(O)C5)O2)C3O)C=C1	5329.3	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,3TMS,isomer #4	C[Si](C)(C)OC1=CC=C(C23OC4=CC(O)=CC(O)=C4C(C4=C(C=C(O[Si](C)(C)C)C5=C4OC(C4=CC(O)=CC(O)=C4)C(O[Si](C)(C)C)C5)O2)C3O)C=C1	5361.4	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,3TMS,isomer #40	C[Si](C)(C)OC1=CC=C(C23OC4=CC(O)=CC(O[Si](C)(C)C)=C4C(C4=C(C=C(O[Si](C)(C)C)C5=C4OC(C4=CC(O)=CC(O)=C4)C(O)C5)O2)C3O)C=C1	5319.9	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,3TMS,isomer #41	C[Si](C)(C)OC1=CC=C(C23OC4=CC(O[Si](C)(C)C)=CC(O)=C4C(C4=C(C=C(O[Si](C)(C)C)C5=C4OC(C4=CC(O)=CC(O)=C4)C(O)C5)O2)C3O)C=C1	5357.6	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,3TMS,isomer #5	C[Si](C)(C)OC1=CC2=C(C3=C1CC(O[Si](C)(C)C)C(C1=CC(O)=CC(O)=C1)O3)C1C3=C(O)C=C(O)C=C3OC(C3=CC=C(O)C=C3)(O2)C1O[Si](C)(C)C	5284.1	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,3TMS,isomer #6	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=CC(C2OC3=C(CC2O[Si](C)(C)C)C(O)=CC2=C3C3C4=C(O)C=C(O)C=C4OC(C4=CC=C(O)C=C4)(O2)C3O)=C1	5328.3	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,3TMS,isomer #7	C[Si](C)(C)OC1=CC(O)=CC(C2OC3=C(CC2O[Si](C)(C)C)C(O)=CC2=C3C3C4=C(C=C(O)C=C4O[Si](C)(C)C)OC(C4=CC=C(O)C=C4)(O2)C3O)=C1	5301.7	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,3TMS,isomer #8	C[Si](C)(C)OC1=CC(O)=CC(C2OC3=C(CC2O[Si](C)(C)C)C(O)=CC2=C3C3C4=C(O)C=C(O[Si](C)(C)C)C=C4OC(C4=CC=C(O)C=C4)(O2)C3O)=C1	5349.2	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,3TMS,isomer #9	C[Si](C)(C)OC1=CC=C(C23OC4=CC(O)=CC(O)=C4C(C4=C(C=C(O)C5=C4OC(C4=CC(O)=CC(O[Si](C)(C)C)=C4)C(O[Si](C)(C)C)C5)O2)C3O)C=C1	5351.0	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,4TMS,isomer #1	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=CC(C2OC3=C(CC2O[Si](C)(C)C)C(O[Si](C)(C)C)=CC2=C3C3C4=C(O)C=C(O)C=C4OC(C4=CC=C(O)C=C4)(O2)C3O)=C1	5197.9	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,4TMS,isomer #10	C[Si](C)(C)OC1=CC(O)=C2C(=C1)OC1(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C)=C4CC(O[Si](C)(C)C)C(C5=CC(O)=CC(O)=C5)OC4=C3C2C1O[Si](C)(C)C	5223.5	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,4TMS,isomer #11	C[Si](C)(C)OC1=CC=C(C23OC4=CC(O)=CC(O)=C4C(C4=C(C=C(O[Si](C)(C)C)C5=C4OC(C4=CC(O)=CC(O)=C4)C(O[Si](C)(C)C)C5)O2)C3O[Si](C)(C)C)C=C1	5239.8	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,4TMS,isomer #12	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=CC(C2OC3=C(CC2O[Si](C)(C)C)C(O)=CC2=C3C3C4=C(C=C(O)C=C4O[Si](C)(C)C)OC(C4=CC=C(O)C=C4)(O2)C3O)=C1	5144.0	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,4TMS,isomer #13	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=CC(C2OC3=C(CC2O[Si](C)(C)C)C(O)=CC2=C3C3C4=C(O)C=C(O[Si](C)(C)C)C=C4OC(C4=CC=C(O)C=C4)(O2)C3O)=C1	5194.6	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,4TMS,isomer #14	C[Si](C)(C)OC1=CC=C(C23OC4=CC(O)=CC(O)=C4C(C4=C(C=C(O)C5=C4OC(C4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4)C(O[Si](C)(C)C)C5)O2)C3O)C=C1	5225.9	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,4TMS,isomer #15	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=CC(C2OC3=C(CC2O[Si](C)(C)C)C(O)=CC2=C3C3C4=C(O)C=C(O)C=C4OC(C4=CC=C(O)C=C4)(O2)C3O[Si](C)(C)C)=C1	5170.3	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,4TMS,isomer #16	C[Si](C)(C)OC1=CC(O)=CC(C2OC3=C(CC2O[Si](C)(C)C)C(O)=CC2=C3C3C4=C(C=C(O[Si](C)(C)C)C=C4O[Si](C)(C)C)OC(C4=CC=C(O)C=C4)(O2)C3O)=C1	5156.4	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,4TMS,isomer #17	C[Si](C)(C)OC1=CC=C(C23OC4=CC(O)=CC(O[Si](C)(C)C)=C4C(C4=C(C=C(O)C5=C4OC(C4=CC(O)=CC(O[Si](C)(C)C)=C4)C(O[Si](C)(C)C)C5)O2)C3O)C=C1	5192.6	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,4TMS,isomer #18	C[Si](C)(C)OC1=CC(O)=CC(C2OC3=C(CC2O[Si](C)(C)C)C(O)=CC2=C3C3C4=C(C=C(O)C=C4O[Si](C)(C)C)OC(C4=CC=C(O)C=C4)(O2)C3O[Si](C)(C)C)=C1	5188.7	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,4TMS,isomer #19	C[Si](C)(C)OC1=CC=C(C23OC4=CC(O[Si](C)(C)C)=CC(O)=C4C(C4=C(C=C(O)C5=C4OC(C4=CC(O)=CC(O[Si](C)(C)C)=C4)C(O[Si](C)(C)C)C5)O2)C3O)C=C1	5238.8	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,4TMS,isomer #2	C[Si](C)(C)OC1=CC(O)=CC(C2OC3=C(CC2O[Si](C)(C)C)C(O[Si](C)(C)C)=CC2=C3C3C4=C(C=C(O)C=C4O[Si](C)(C)C)OC(C4=CC=C(O)C=C4)(O2)C3O)=C1	5169.2	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,4TMS,isomer #20	C[Si](C)(C)OC1=CC(O)=CC(C2OC3=C(CC2O[Si](C)(C)C)C(O)=CC2=C3C3C4=C(O)C=C(O[Si](C)(C)C)C=C4OC(C4=CC=C(O)C=C4)(O2)C3O[Si](C)(C)C)=C1	5186.6	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,4TMS,isomer #21	C[Si](C)(C)OC1=CC=C(C23OC4=CC(O)=CC(O)=C4C(C4=C(C=C(O)C5=C4OC(C4=CC(O)=CC(O[Si](C)(C)C)=C4)C(O[Si](C)(C)C)C5)O2)C3O[Si](C)(C)C)C=C1	5218.1	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,4TMS,isomer #22	C[Si](C)(C)OC1=CC=C(C23OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4C(C4=C(C=C(O)C5=C4OC(C4=CC(O)=CC(O)=C4)C(O[Si](C)(C)C)C5)O2)C3O)C=C1	5226.3	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,4TMS,isomer #23	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1)C1C3=C(C=C(O)C4=C3OC(C3=CC(O)=CC(O)=C3)C(O[Si](C)(C)C)C4)OC(C3=CC=C(O)C=C3)(O2)C1O[Si](C)(C)C	5225.2	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,4TMS,isomer #24	C[Si](C)(C)OC1=CC=C(C23OC4=CC(O)=CC(O[Si](C)(C)C)=C4C(C4=C(C=C(O)C5=C4OC(C4=CC(O)=CC(O)=C4)C(O[Si](C)(C)C)C5)O2)C3O[Si](C)(C)C)C=C1	5242.2	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,4TMS,isomer #25	C[Si](C)(C)OC1=CC=C(C23OC4=CC(O[Si](C)(C)C)=CC(O)=C4C(C4=C(C=C(O)C5=C4OC(C4=CC(O)=CC(O)=C4)C(O[Si](C)(C)C)C5)O2)C3O[Si](C)(C)C)C=C1	5247.1	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,4TMS,isomer #26	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=CC(C2OC3=C(CC2O)C(O[Si](C)(C)C)=CC2=C3C3C4=C(C=C(O)C=C4O[Si](C)(C)C)OC(C4=CC=C(O)C=C4)(O2)C3O)=C1	5060.4	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,4TMS,isomer #27	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=CC(C2OC3=C(CC2O)C(O[Si](C)(C)C)=CC2=C3C3C4=C(O)C=C(O[Si](C)(C)C)C=C4OC(C4=CC=C(O)C=C4)(O2)C3O)=C1	5106.9	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,4TMS,isomer #28	C[Si](C)(C)OC1=CC=C(C23OC4=CC(O)=CC(O)=C4C(C4=C(C=C(O[Si](C)(C)C)C5=C4OC(C4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4)C(O)C5)O2)C3O)C=C1	5138.3	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,4TMS,isomer #29	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=CC(C2OC3=C(CC2O)C(O[Si](C)(C)C)=CC2=C3C3C4=C(O)C=C(O)C=C4OC(C4=CC=C(O)C=C4)(O2)C3O[Si](C)(C)C)=C1	5089.9	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,4TMS,isomer #3	C[Si](C)(C)OC1=CC(O)=CC(C2OC3=C(CC2O[Si](C)(C)C)C(O[Si](C)(C)C)=CC2=C3C3C4=C(O)C=C(O[Si](C)(C)C)C=C4OC(C4=CC=C(O)C=C4)(O2)C3O)=C1	5211.8	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,4TMS,isomer #30	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=CC(C2OC3=C(CC2O)C(O)=CC2=C3C3C4=C(C=C(O[Si](C)(C)C)C=C4O[Si](C)(C)C)OC(C4=CC=C(O)C=C4)(O2)C3O)=C1	5050.9	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,4TMS,isomer #31	C[Si](C)(C)OC1=CC=C(C23OC4=CC(O)=CC(O[Si](C)(C)C)=C4C(C4=C(C=C(O)C5=C4OC(C4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4)C(O)C5)O2)C3O)C=C1	5089.3	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,4TMS,isomer #32	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=CC(C2OC3=C(CC2O)C(O)=CC2=C3C3C4=C(C=C(O)C=C4O[Si](C)(C)C)OC(C4=CC=C(O)C=C4)(O2)C3O[Si](C)(C)C)=C1	5099.5	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,4TMS,isomer #33	C[Si](C)(C)OC1=CC=C(C23OC4=CC(O[Si](C)(C)C)=CC(O)=C4C(C4=C(C=C(O)C5=C4OC(C4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4)C(O)C5)O2)C3O)C=C1	5139.7	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,4TMS,isomer #34	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=CC(C2OC3=C(CC2O)C(O)=CC2=C3C3C4=C(O)C=C(O[Si](C)(C)C)C=C4OC(C4=CC=C(O)C=C4)(O2)C3O[Si](C)(C)C)=C1	5094.2	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,4TMS,isomer #35	C[Si](C)(C)OC1=CC=C(C23OC4=CC(O)=CC(O)=C4C(C4=C(C=C(O)C5=C4OC(C4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4)C(O)C5)O2)C3O[Si](C)(C)C)C=C1	5136.3	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,4TMS,isomer #36	C[Si](C)(C)OC1=CC(O)=CC(C2OC3=C(CC2O)C(O[Si](C)(C)C)=CC2=C3C3C4=C(C=C(O[Si](C)(C)C)C=C4O[Si](C)(C)C)OC(C4=CC=C(O)C=C4)(O2)C3O)=C1	5073.7	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,4TMS,isomer #37	C[Si](C)(C)OC1=CC=C(C23OC4=CC(O)=CC(O[Si](C)(C)C)=C4C(C4=C(C=C(O[Si](C)(C)C)C5=C4OC(C4=CC(O)=CC(O[Si](C)(C)C)=C4)C(O)C5)O2)C3O)C=C1	5113.8	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,4TMS,isomer #38	C[Si](C)(C)OC1=CC(O)=CC(C2OC3=C(CC2O)C(O[Si](C)(C)C)=CC2=C3C3C4=C(C=C(O)C=C4O[Si](C)(C)C)OC(C4=CC=C(O)C=C4)(O2)C3O[Si](C)(C)C)=C1	5118.3	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,4TMS,isomer #39	C[Si](C)(C)OC1=CC=C(C23OC4=CC(O[Si](C)(C)C)=CC(O)=C4C(C4=C(C=C(O[Si](C)(C)C)C5=C4OC(C4=CC(O)=CC(O[Si](C)(C)C)=C4)C(O)C5)O2)C3O)C=C1	5155.7	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,4TMS,isomer #4	C[Si](C)(C)OC1=CC=C(C23OC4=CC(O)=CC(O)=C4C(C4=C(C=C(O[Si](C)(C)C)C5=C4OC(C4=CC(O)=CC(O[Si](C)(C)C)=C4)C(O[Si](C)(C)C)C5)O2)C3O)C=C1	5230.5	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,4TMS,isomer #40	C[Si](C)(C)OC1=CC(O)=CC(C2OC3=C(CC2O)C(O[Si](C)(C)C)=CC2=C3C3C4=C(O)C=C(O[Si](C)(C)C)C=C4OC(C4=CC=C(O)C=C4)(O2)C3O[Si](C)(C)C)=C1	5109.5	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,4TMS,isomer #41	C[Si](C)(C)OC1=CC=C(C23OC4=CC(O)=CC(O)=C4C(C4=C(C=C(O[Si](C)(C)C)C5=C4OC(C4=CC(O)=CC(O[Si](C)(C)C)=C4)C(O)C5)O2)C3O[Si](C)(C)C)C=C1	5143.9	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,4TMS,isomer #42	C[Si](C)(C)OC1=CC=C(C23OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4C(C4=C(C=C(O)C5=C4OC(C4=CC(O)=CC(O[Si](C)(C)C)=C4)C(O)C5)O2)C3O)C=C1	5103.7	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,4TMS,isomer #43	C[Si](C)(C)OC1=CC(O)=CC(C2OC3=C(CC2O)C(O)=CC2=C3C3C4=C(C=C(O[Si](C)(C)C)C=C4O[Si](C)(C)C)OC(C4=CC=C(O)C=C4)(O2)C3O[Si](C)(C)C)=C1	5114.3	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,4TMS,isomer #44	C[Si](C)(C)OC1=CC=C(C23OC4=CC(O)=CC(O[Si](C)(C)C)=C4C(C4=C(C=C(O)C5=C4OC(C4=CC(O)=CC(O[Si](C)(C)C)=C4)C(O)C5)O2)C3O[Si](C)(C)C)C=C1	5156.9	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,4TMS,isomer #45	C[Si](C)(C)OC1=CC=C(C23OC4=CC(O[Si](C)(C)C)=CC(O)=C4C(C4=C(C=C(O)C5=C4OC(C4=CC(O)=CC(O[Si](C)(C)C)=C4)C(O)C5)O2)C3O[Si](C)(C)C)C=C1	5153.2	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,4TMS,isomer #46	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1)C1C3=C(C=C(O[Si](C)(C)C)C4=C3OC(C3=CC(O)=CC(O)=C3)C(O)C4)OC(C3=CC=C(O)C=C3)(O2)C1O[Si](C)(C)C	5158.4	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,4TMS,isomer #47	C[Si](C)(C)OC1=CC=C(C23OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4C(C4=C(C=C(O)C5=C4OC(C4=CC(O)=CC(O)=C4)C(O)C5)O2)C3O[Si](C)(C)C)C=C1	5203.9	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,4TMS,isomer #48	C[Si](C)(C)OC1=CC=C(C23OC4=CC(O)=CC(O[Si](C)(C)C)=C4C(C4=C(C=C(O[Si](C)(C)C)C5=C4OC(C4=CC(O)=CC(O)=C4)C(O)C5)O2)C3O[Si](C)(C)C)C=C1	5197.9	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,4TMS,isomer #49	C[Si](C)(C)OC1=CC=C(C23OC4=CC(O[Si](C)(C)C)=CC(O)=C4C(C4=C(C=C(O[Si](C)(C)C)C5=C4OC(C4=CC(O)=CC(O)=C4)C(O)C5)O2)C3O[Si](C)(C)C)C=C1	5188.4	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,4TMS,isomer #5	C[Si](C)(C)OC1=CC(O)=CC(C2OC3=C(CC2O[Si](C)(C)C)C(O[Si](C)(C)C)=CC2=C3C3C4=C(O)C=C(O)C=C4OC(C4=CC=C(O)C=C4)(O2)C3O[Si](C)(C)C)=C1	5187.6	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,4TMS,isomer #50	C[Si](C)(C)OC1=CC=C(C23OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4C(C4=C(C=C(O[Si](C)(C)C)C5=C4OC(C4=CC(O)=CC(O)=C4)C(O)C5)O2)C3O)C=C1	5145.4	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,4TMS,isomer #6	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1)C1C3=C(C=C(O[Si](C)(C)C)C4=C3OC(C3=CC(O)=CC(O)=C3)C(O[Si](C)(C)C)C4)OC(C3=CC=C(O)C=C3)(O2)C1O	5205.8	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,4TMS,isomer #7	C[Si](C)(C)OC1=CC=C(C23OC4=CC(O)=CC(O[Si](C)(C)C)=C4C(C4=C(C=C(O[Si](C)(C)C)C5=C4OC(C4=CC(O)=CC(O)=C4)C(O[Si](C)(C)C)C5)O2)C3O)C=C1	5232.5	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,4TMS,isomer #8	C[Si](C)(C)OC1=CC2=C(C3=C1CC(O[Si](C)(C)C)C(C1=CC(O)=CC(O)=C1)O3)C1C3=C(C=C(O)C=C3O[Si](C)(C)C)OC(C3=CC=C(O)C=C3)(O2)C1O[Si](C)(C)C	5226.0	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,4TMS,isomer #9	C[Si](C)(C)OC1=CC=C(C23OC4=CC(O[Si](C)(C)C)=CC(O)=C4C(C4=C(C=C(O[Si](C)(C)C)C5=C4OC(C4=CC(O)=CC(O)=C4)C(O[Si](C)(C)C)C5)O2)C3O)C=C1	5267.1	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1CC2=C(O)C=C3OC4(C5=CC=C(O)C=C5)OC5=CC(O)=CC(O)=C5C(C3=C2OC1C1=CC(O)=CC(O)=C1)C4O	5689.4	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(C2OC3=C(CC2O)C(O)=CC2=C3C3C4=C(O)C=C(O)C=C4OC(C4=CC=C(O)C=C4)(O2)C3O)=C1	5699.8	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C2C3=C(O)C=C(O)C=C3OC1(C1=CC=C(O)C=C1)OC1=CC(O)=C3CC(O)C(C4=CC(O)=CC(O)=C4)OC3=C12	5671.8	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C1C3=C(C=C(O)C4=C3OC(C3=CC(O)=CC(O)=C3)C(O)C4)OC(C3=CC=C(O)C=C3)(O2)C1O	5697.8	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=C1)OC1(C3=CC=C(O)C=C3)OC3=CC(O)=C4CC(O)C(C5=CC(O)=CC(O)=C5)OC4=C3C2C1O	5722.1	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=C(C23OC4=CC(O)=CC(O)=C4C(C4=C(C=C(O)C5=C4OC(C4=CC(O)=CC(O)=C4)C(O)C5)O2)C3O)C=C1	5728.2	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC2=C(C3=C1CC(O)C(C1=CC(O)=CC(O)=C1)O3)C1C3=C(O)C=C(O)C=C3OC(C3=CC=C(O)C=C3)(O2)C1O	5693.2	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC2=C(C3=C1CC(O[Si](C)(C)C(C)(C)C)C(C1=CC(O)=CC(O)=C1)O3)C1C3=C(O)C=C(O)C=C3OC(C3=CC=C(O)C=C3)(O2)C1O	5909.2	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(C2OC3=C(CC2O)C(O)=CC2=C3C3C4=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C4OC(C4=CC=C(O)C=C4)(O2)C3O)=C1	5929.4	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC=C(C23OC4=CC(O)=CC(O)=C4C(C4=C(C=C(O)C5=C4OC(C4=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C4)C(O)C5)O2)C3O)C=C1	5939.6	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(C2OC3=C(CC2O)C(O)=CC2=C3C3C4=C(O)C=C(O)C=C4OC(C4=CC=C(O)C=C4)(O2)C3O[Si](C)(C)C(C)(C)C)=C1	5846.3	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C1C3=C(C=C(O)C4=C3OC(C3=CC(O)=CC(O)=C3)C(O)C4)OC(C3=CC=C(O)C=C3)(O2)C1O[Si](C)(C)C(C)(C)C	5861.4	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=C1)OC1(C3=CC=C(O)C=C3)OC3=CC(O)=C4CC(O)C(C5=CC(O)=CC(O)=C5)OC4=C3C2C1O[Si](C)(C)C(C)(C)C	5890.7	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC=C(C23OC4=CC(O)=CC(O)=C4C(C4=C(C=C(O)C5=C4OC(C4=CC(O)=CC(O)=C4)C(O)C5)O2)C3O[Si](C)(C)C(C)(C)C)C=C1	5896.7	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC2=C(C3=C1CC(O)C(C1=CC(O)=CC(O)=C1)O3)C1C3=C(O)C=C(O)C=C3OC(C3=CC=C(O)C=C3)(O2)C1O[Si](C)(C)C(C)(C)C	5863.5	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C(C)(C)C)=C1)C1C3=C(C=C(O)C4=C3OC(C3=CC(O)=CC(O)=C3)C(O)C4)OC(C3=CC=C(O)C=C3)(O2)C1O	5912.4	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC2=C(C3=C1CC(O)C(C1=CC(O)=CC(O)=C1)O3)C1C3=C(C=C(O)C=C3O[Si](C)(C)C(C)(C)C)OC(C3=CC=C(O)C=C3)(O2)C1O	5899.5	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC=C(C23OC4=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C4C(C4=C(C=C(O)C5=C4OC(C4=CC(O)=CC(O)=C4)C(O)C5)O2)C3O)C=C1	5934.6	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(C2OC3=C(CC2O[Si](C)(C)C(C)(C)C)C(O)=CC2=C3C3C4=C(O)C=C(O)C=C4OC(C4=CC=C(O)C=C4)(O2)C3O)=C1	5898.5	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC=C(C23OC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C4C(C4=C(C=C(O)C5=C4OC(C4=CC(O)=CC(O)=C4)C(O)C5)O2)C3O)C=C1	5972.0	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=C1)OC1(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=C4CC(O)C(C5=CC(O)=CC(O)=C5)OC4=C3C2C1O	5940.8	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,2TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1=CC=C(C23OC4=CC(O)=CC(O)=C4C(C4=C(C=C(O[Si](C)(C)C(C)(C)C)C5=C4OC(C4=CC(O)=CC(O)=C4)C(O)C5)O2)C3O)C=C1	5944.7	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C1C3=C(C=C(O)C4=C3OC(C3=CC(O)=CC(O)=C3)C(O[Si](C)(C)C(C)(C)C)C4)OC(C3=CC=C(O)C=C3)(O2)C1O	5882.5	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=C1)OC1(C3=CC=C(O)C=C3)OC3=CC(O)=C4CC(O[Si](C)(C)C(C)(C)C)C(C5=CC(O)=CC(O)=C5)OC4=C3C2C1O	5922.5	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(C23OC4=CC(O)=CC(O)=C4C(C4=C(C=C(O)C5=C4OC(C4=CC(O)=CC(O)=C4)C(O[Si](C)(C)C(C)(C)C)C5)O2)C3O)C=C1	5923.3	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1CC2=C(O)C=C3OC4(C5=CC=C(O)C=C5)OC5=CC(O)=CC(O)=C5C(C3=C2OC1C1=CC(O)=CC(O)=C1)C4O[Si](C)(C)C(C)(C)C	5850.2	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C2OC3=C(CC2O)C(O)=CC2=C3C3C4=C(O)C=C(O)C=C4OC(C4=CC=C(O)C=C4)(O2)C3O)=C1	5902.8	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(C2OC3=C(CC2O)C(O[Si](C)(C)C(C)(C)C)=CC2=C3C3C4=C(O)C=C(O)C=C4OC(C4=CC=C(O)C=C4)(O2)C3O)=C1	5905.4	Semi standard non polar	33892256
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(C2OC3=C(CC2O)C(O)=CC2=C3C3C4=C(C=C(O)C=C4O[Si](C)(C)C(C)(C)C)OC(C4=CC=C(O)C=C4)(O2)C3O)=C1	5881.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan GC-MS (Non-derivatized) - 70eV, Positive	splash10-006x-2240490000-4ecd915828f4e1e9e618	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan GC-MS (1 TMS) - 70eV, Positive	splash10-010c-9010033000-8a9a02c67f1326b2846a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan GC-MS ("(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan 10V, Positive-QTOF	splash10-03dl-1003390000-99e82306cc5471d6901c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan 20V, Positive-QTOF	splash10-0a4l-1405950000-12e527f09c325da0cf62	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan 40V, Positive-QTOF	splash10-006t-9503010000-887d940989fd77b48ee9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan 10V, Negative-QTOF	splash10-0a4i-0010090000-6a8308184fbc1ace4df4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan 20V, Negative-QTOF	splash10-0pbc-1921380000-a7401730181a60200f6b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan 40V, Negative-QTOF	splash10-00b9-0920010000-08ab1072d54acbc5746b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan 10V, Negative-QTOF	splash10-0a4i-0000090000-f1af39007edb9d799840	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan 20V, Negative-QTOF	splash10-0a4i-0010190000-f5af59e942ea90102c74	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan 40V, Negative-QTOF	splash10-05bf-2951450000-aa657e9744c57607cc38	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan 10V, Positive-QTOF	splash10-03di-0000090000-c2788c3db2770ec3fb75	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan 20V, Positive-QTOF	splash10-03di-0120290000-5939fa33d1845316bfdb	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan 40V, Positive-QTOF	splash10-00xr-0410960000-cfb274685e1b963d26bb	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB020473

KNApSAcK ID

Not Available

Chemspider ID

35014997

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752901

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for (2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan (HMDB0040676)

MOL for HMDB0040676 ((2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan)

3D MOL for HMDB0040676 ((2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan)

3D SDF for HMDB0040676 ((2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan)

3D-SDF for HMDB0040676 ((2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan)

PDB for HMDB0040676 ((2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan)

3D PDB for HMDB0040676 ((2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan)

SMILES for HMDB0040676 ((2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan)

INCHI for HMDB0040676 ((2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan)

Structure for HMDB0040676 ((2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan)

3D Structure for HMDB0040676 ((2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra