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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 06:29:36 UTC

Update Date

2021-09-23 06:29:37 UTC

HMDB ID

HMDB0302091

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(2S)-Naringenin 8-C-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside

Description

(2s)-naringenin 8-c-alpha-l-rhamnopyranosyl-(1->2)-beta-d-glucopyranoside is a member of the class of compounds known as flavonoid 8-c-glycosides. Flavonoid 8-c-glycosides are compounds containing a carbohydrate moiety which is C-glycosidically linked to 8-position of a 2-phenylchromen-4-one flavonoid backbone (2s)-naringenin 8-c-alpha-l-rhamnopyranosyl-(1->2)-beta-d-glucopyranoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). (2s)-naringenin 8-c-alpha-l-rhamnopyranosyl-(1->2)-beta-d-glucopyranoside can be found in loquat, which makes (2s)-naringenin 8-c-alpha-l-rhamnopyranosyl-(1->2)-beta-d-glucopyranoside a potential biomarker for the consumption of this food product.

Structure

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


  Mrv0541 02241212132D          

 42 46  0  0  0  0            999 V2000
   -4.0661    1.6795    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7805    1.2670    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7805    0.4420    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0661    0.0294    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3516    0.4420    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3516    1.2670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0661    2.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4950    1.6795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4950    0.0295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0661   -0.7956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9227    0.4420    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2082    1.6795    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9227    1.2670    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2082    0.0295    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4937    0.4420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4937    1.2670    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6518    0.8839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6371    1.6795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2082    2.5045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2207    1.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9352    1.2670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2082   -0.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9227   -1.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9227   -2.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2082   -2.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4937   -2.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4937   -1.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2207   -0.7955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2207   -2.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9352   -2.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9352   -1.2081    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6371   -0.7956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2082   -3.2706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2207   -3.2706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6497    0.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641   -1.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0786   -0.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0786    0.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7931    0.4420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6371    0.0295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  7  1  6  0  0  0
  2  8  1  1  0  0  0
  3  9  1  6  0  0  0
  4 10  1  6  0  0  0
 13 11  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 14 15  1  0  0  0  0
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  5 17  1  6  0  0  0
 13 18  1  1  0  0  0
 12 19  1  6  0  0  0
 16 20  1  1  0  0  0
 20 21  1  0  0  0  0
 14 22  1  1  0  0  0
 22 23  2  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 23 32  1  0  0  0  0
 25 33  1  0  0  0  0
 29 34  2  0  0  0  0
 31 35  1  6  0  0  0
 37 35  2  0  0  0  0
 35 38  1  0  0  0  0
 36 37  1  0  0  0  0
 36 40  2  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
  5 42  1  0  0  0  0
 11 42  1  6  0  0  0
M  END

HMDB0302091
     RDKit          3D
(2S)-Naringenin 8-C-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside
 73 77  0  0  0  0  0  0  0  0999 V2000
   -4.4581   -0.3173   -1.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8804    1.0474   -1.2591 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4817    1.0537   -1.0778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2403    0.7914    0.3054 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9128    0.4588    0.4698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7267   -0.8498    0.6153 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1077   -1.5634   -0.3965 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3138   -0.9580   -1.6799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1537   -1.4958   -2.8736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9771   -2.5975   -2.8809 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1854   -0.9323   -4.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0169    0.2080   -4.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2915    0.6886   -5.4350 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837    0.7365   -2.9835 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1390    0.1648   -1.7832 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7123    0.7994   -0.6505 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1162    1.1796   -0.8796 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8401    1.3595    0.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4157    2.1592    1.3939 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1843    2.2998    2.5495 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3955    1.6396    2.7038 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1300    1.8002    3.8810 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8351    0.8374    1.6776 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0699    0.7099    0.5401 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9726    2.4157   -1.7555 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3504    1.9137   -3.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6270    2.5531   -4.0934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0147   -2.9220   -0.3367 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -3.3719    0.9600 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6746   -4.8233    0.9279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4115   -5.6053    0.5477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6079   -2.8891    1.9625 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4337   -3.3169    3.2479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4189   -1.3371    2.0108 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2615   -0.7914    2.9262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6358    1.9500    1.1382 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3698    1.5544    2.2539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5548    2.8860    0.3403 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1713    3.7988    1.1972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5935    1.9882   -0.3147 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3910    2.8413   -1.0877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8284   -0.4400    0.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7340   -1.1546   -1.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3316   -0.4576   -1.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0787    1.3492   -2.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8514   -0.1374    0.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7952   -1.3587    0.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3608   -3.0363   -3.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1696   -1.3262   -5.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0133    1.3054    3.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7681    0.3281    1.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3991    0.0718   -0.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1732    3.0480   -1.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9026    2.9480   -1.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4010   -2.7962    1.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9736   -5.1323    1.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5025   -5.0223    0.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0913   -6.4954    0.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6189   -3.0366    1.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
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 40  2  1  0
 34  6  1  0
 15  8  1  0
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 31 63  1  0
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 33 65  1  0
 34 66  1  1
 35 67  1  0
 36 68  1  1
 37 69  1  0
 38 70  1  6
 39 71  1  0
 40 72  1  1
 41 73  1  0
M  END


  Mrv0541 02241212132D          

 42 46  0  0  0  0            999 V2000
   -4.0661    1.6795    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7805    1.2670    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7805    0.4420    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0661    0.0294    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3516    0.4420    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3516    1.2670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0661    2.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4950    1.6795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0661   -0.7956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9227    0.4420    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2082    1.6795    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.9352   -1.2081    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6371   -0.7956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2082   -3.2706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2207   -3.2706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6497   -0.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6497    0.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641   -1.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0786   -0.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0786    0.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7931    0.4420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6371    0.0295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  7  1  6  0  0  0
  2  8  1  1  0  0  0
  3  9  1  6  0  0  0
  4 10  1  6  0  0  0
 13 11  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  5 17  1  6  0  0  0
 13 18  1  1  0  0  0
 12 19  1  6  0  0  0
 16 20  1  1  0  0  0
 20 21  1  0  0  0  0
 14 22  1  1  0  0  0
 22 23  2  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 28 27  1  0  0  0  0
 26 27  2  0  0  0  0
 26 29  1  0  0  0  0
 28 31  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 23 32  1  0  0  0  0
 25 33  1  0  0  0  0
 29 34  2  0  0  0  0
 31 35  1  6  0  0  0
 37 35  2  0  0  0  0
 35 38  1  0  0  0  0
 36 37  1  0  0  0  0
 36 40  2  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
  5 42  1  0  0  0  0
 11 42  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0302091

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]1(O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2C2=C(O)C=C(O)C3=C2O[C@@H](CC3=O)C2=CC=C(O)C=C2)O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H32O14/c1-9-19(33)21(35)23(37)27(38-9)41-26-22(36)20(34)16(8-28)40-25(26)18-13(31)6-12(30)17-14(32)7-15(39-24(17)18)10-2-4-11(29)5-3-10/h2-6,9,15-16,19-23,25-31,33-37H,7-8H2,1H3/t9-,15-,16+,19-,20+,21+,22-,23+,25-,26+,27-/m0/s1

> <INCHI_KEY>
LCTOQECBRZFOCD-SSAHSMSHSA-N

> <FORMULA>
C27H32O14

> <MOLECULAR_WEIGHT>
580.5346

> <EXACT_MASS>
580.179205732

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
55.54132173716252

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-8-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
-0.45

> <JCHEM_LOGP>
-0.6461385336666662

> <ALOGPS_LOGS>
-1.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.443709093669302

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.480839383503556

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121826114733837

> <JCHEM_POLAR_SURFACE_AREA>
236.05999999999995

> <JCHEM_REFRACTIVITY>
135.27769999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.95e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-8-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzopyran-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302091
     RDKit          3D
(2S)-Naringenin 8-C-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside
 73 77  0  0  0  0  0  0  0  0999 V2000
   -4.4581   -0.3173   -1.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8804    1.0474   -1.2591 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4817    1.0537   -1.0778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2403    0.7914    0.3054 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9128    0.4588    0.4698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7267   -0.8498    0.6153 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1077   -1.5634   -0.3965 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3138   -0.9580   -1.6799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1537   -1.4958   -2.8736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9771   -2.5975   -2.8809 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1854   -0.9323   -4.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0169    0.2080   -4.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2915    0.6886   -5.4350 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837    0.7365   -2.9835 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1390    0.1648   -1.7832 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7123    0.7994   -0.6505 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1162    1.1796   -0.8796 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8401    1.3595    0.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4157    2.1592    1.3939 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1843    2.2998    2.5495 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3955    1.6396    2.7038 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1300    1.8002    3.8810 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8351    0.8374    1.6776 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0699    0.7099    0.5401 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9726    2.4157   -1.7555 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3504    1.9137   -3.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6270    2.5531   -4.0934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0147   -2.9220   -0.3367 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -3.3719    0.9600 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6746   -4.8233    0.9279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4115   -5.6053    0.5477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6079   -2.8891    1.9625 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4337   -3.3169    3.2479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4189   -1.3371    2.0108 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2615   -0.7914    2.9262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6358    1.9500    1.1382 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3698    1.5544    2.2539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5548    2.8860    0.3403 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1713    3.7988    1.1972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5935    1.9882   -0.3147 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3910    2.8413   -1.0877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8284   -0.4400    0.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7340   -1.1546   -1.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3316   -0.4576   -1.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0787    1.3492   -2.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8514   -0.1374    0.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7952   -1.3587    0.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2001   -1.4351    0.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3608   -3.0363   -3.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1696   -1.3262   -5.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8273    1.4497   -5.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6114    0.4306   -1.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4573    2.6766    1.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8484    2.9316    3.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0133    1.3054    3.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7681    0.3281    1.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3991    0.0718   -0.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1732    3.0480   -1.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9026    2.9480   -1.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4010   -2.7962    1.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9736   -5.1323    1.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5025   -5.0223    0.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0913   -6.4954    0.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6189   -3.0366    1.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1852   -3.9802    3.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6304   -1.1399    2.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9182   -1.4581    3.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7938    2.5809    1.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7046    0.6465    2.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9528    3.3463   -0.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4414    4.5743    0.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2501    1.4769    0.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1812    3.1792   -0.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 17 25  1  0
 25 26  1  0
 26 27  2  0
  7 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 29 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
  4 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40  2  1  0
 34  6  1  0
 15  8  1  0
 24 18  1  0
 26 14  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  6
  4 46  1  1
  6 47  1  6
  7 48  1  1
 10 49  1  0
 11 50  1  0
 13 51  1  0
 17 52  1  6
 19 53  1  0
 20 54  1  0
 22 55  1  0
 23 56  1  0
 24 57  1  0
 25 58  1  0
 25 59  1  0
 29 60  1  1
 30 61  1  0
 30 62  1  0
 31 63  1  0
 32 64  1  6
 33 65  1  0
 34 66  1  1
 35 67  1  0
 36 68  1  1
 37 69  1  0
 38 70  1  6
 39 71  1  0
 40 72  1  1
 41 73  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -7.590   3.135   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.924   2.365   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.924   0.825   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.590   0.055   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.256   0.825   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -6.256   2.365   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -7.590   4.675   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0     -10.257   3.135   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0     -10.257   0.055   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -7.590  -1.485   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -3.589   0.825   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.255   3.135   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.589   2.365   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.255   0.055   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.922   0.825   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.922   2.365   0.000  0.00  0.00           C+0
HETATM   17  H   UNK     0      -4.950   1.650   0.000  0.00  0.00           H+0
HETATM   18  O   UNK     0      -4.923   3.135   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -2.255   4.675   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       0.412   3.135   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.746   2.365   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.255  -1.485   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.589  -2.255   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.589  -3.795   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.255  -4.565   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.922  -3.795   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.922  -2.255   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.412  -1.485   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.412  -4.565   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.746  -3.795   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.746  -2.255   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -4.923  -1.485   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -2.255  -6.105   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       0.412  -6.105   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       3.079  -1.485   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.413   0.825   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.079   0.055   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.413  -2.255   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.747  -1.485   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.747   0.055   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       7.080   0.825   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -4.923   0.055   0.000  0.00  0.00           O+0
CONECT    1    2    6    7                                                  
CONECT    2    1    3    8                                                  
CONECT    3    2    4    9                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4    6   17   42                                             
CONECT    6    1    5                                                       
CONECT    7    1                                                            
CONECT    8    2                                                            
CONECT    9    3                                                            
CONECT   10    4                                                            
CONECT   11   13   14   42                                                  
CONECT   12   13   16   19                                                  
CONECT   13   11   12   18                                                  
CONECT   14   11   15   22                                                  
CONECT   15   14   16                                                       
CONECT   16   12   15   20                                                  
CONECT   17    5                                                            
CONECT   18   13                                                            
CONECT   19   12                                                            
CONECT   20   16   21                                                       
CONECT   21   20                                                            
CONECT   22   14   23   27                                                  
CONECT   23   22   24   32                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   33                                                  
CONECT   26   25   27   29                                                  
CONECT   27   22   28   26                                                  
CONECT   28   27   31                                                       
CONECT   29   26   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   28   30   35                                                  
CONECT   32   23                                                            
CONECT   33   25                                                            
CONECT   34   29                                                            
CONECT   35   31   37   38                                                  
CONECT   36   37   40                                                       
CONECT   37   35   36                                                       
CONECT   38   35   39                                                       
CONECT   39   38   40                                                       
CONECT   40   36   39   41                                                  
CONECT   41   40                                                            
CONECT   42    5   11                                                       
MASTER        0    0    0    0    0    0    0    0   42    0   92    0
END

COMPND    HMDB0302091
HETATM    1  C1  UNL     1      -4.458  -0.317  -1.033  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.880   1.047  -1.259  1.00  0.00           C  
HETATM    3  O1  UNL     1      -2.482   1.054  -1.078  1.00  0.00           O  
HETATM    4  C3  UNL     1      -2.240   0.791   0.305  1.00  0.00           C  
HETATM    5  O2  UNL     1      -0.913   0.459   0.470  1.00  0.00           O  
HETATM    6  C4  UNL     1      -0.727  -0.850   0.615  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.108  -1.563  -0.397  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.314  -0.958  -1.680  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.154  -1.496  -2.874  1.00  0.00           C  
HETATM   10  O3  UNL     1      -0.977  -2.598  -2.881  1.00  0.00           O  
HETATM   11  C8  UNL     1       0.185  -0.932  -4.065  1.00  0.00           C  
HETATM   12  C9  UNL     1       1.017   0.208  -4.194  1.00  0.00           C  
HETATM   13  O4  UNL     1       1.291   0.689  -5.435  1.00  0.00           O  
HETATM   14  C10 UNL     1       1.484   0.736  -2.984  1.00  0.00           C  
HETATM   15  C11 UNL     1       1.139   0.165  -1.783  1.00  0.00           C  
HETATM   16  O5  UNL     1       1.712   0.799  -0.650  1.00  0.00           O  
HETATM   17  C12 UNL     1       3.116   1.180  -0.880  1.00  0.00           C  
HETATM   18  C13 UNL     1       3.840   1.359   0.355  1.00  0.00           C  
HETATM   19  C14 UNL     1       3.416   2.159   1.394  1.00  0.00           C  
HETATM   20  C15 UNL     1       4.184   2.300   2.550  1.00  0.00           C  
HETATM   21  C16 UNL     1       5.395   1.640   2.704  1.00  0.00           C  
HETATM   22  O6  UNL     1       6.130   1.800   3.881  1.00  0.00           O  
HETATM   23  C17 UNL     1       5.835   0.837   1.678  1.00  0.00           C  
HETATM   24  C18 UNL     1       5.070   0.710   0.540  1.00  0.00           C  
HETATM   25  C19 UNL     1       2.973   2.416  -1.756  1.00  0.00           C  
HETATM   26  C20 UNL     1       2.350   1.914  -3.039  1.00  0.00           C  
HETATM   27  O7  UNL     1       2.627   2.553  -4.093  1.00  0.00           O  
HETATM   28  O8  UNL     1      -0.015  -2.922  -0.337  1.00  0.00           O  
HETATM   29  C21 UNL     1       0.412  -3.372   0.960  1.00  0.00           C  
HETATM   30  C22 UNL     1       0.675  -4.823   0.928  1.00  0.00           C  
HETATM   31  O9  UNL     1      -0.412  -5.605   0.548  1.00  0.00           O  
HETATM   32  C23 UNL     1      -0.608  -2.889   1.962  1.00  0.00           C  
HETATM   33  O10 UNL     1      -0.434  -3.317   3.248  1.00  0.00           O  
HETATM   34  C24 UNL     1      -0.419  -1.337   2.011  1.00  0.00           C  
HETATM   35  O11 UNL     1      -1.262  -0.791   2.926  1.00  0.00           O  
HETATM   36  C25 UNL     1      -2.636   1.950   1.138  1.00  0.00           C  
HETATM   37  O12 UNL     1      -3.370   1.554   2.254  1.00  0.00           O  
HETATM   38  C26 UNL     1      -3.555   2.886   0.340  1.00  0.00           C  
HETATM   39  O13 UNL     1      -4.171   3.799   1.197  1.00  0.00           O  
HETATM   40  C27 UNL     1      -4.593   1.988  -0.315  1.00  0.00           C  
HETATM   41  O14 UNL     1      -5.391   2.841  -1.088  1.00  0.00           O  
HETATM   42  H1  UNL     1      -4.828  -0.440   0.015  1.00  0.00           H  
HETATM   43  H2  UNL     1      -3.734  -1.155  -1.292  1.00  0.00           H  
HETATM   44  H3  UNL     1      -5.332  -0.458  -1.669  1.00  0.00           H  
HETATM   45  H4  UNL     1      -4.079   1.349  -2.299  1.00  0.00           H  
HETATM   46  H5  UNL     1      -2.851  -0.137   0.524  1.00  0.00           H  
HETATM   47  H6  UNL     1      -1.795  -1.359   0.421  1.00  0.00           H  
HETATM   48  H7  UNL     1       1.200  -1.435   0.156  1.00  0.00           H  
HETATM   49  H8  UNL     1      -1.361  -3.036  -3.709  1.00  0.00           H  
HETATM   50  H9  UNL     1      -0.170  -1.326  -5.032  1.00  0.00           H  
HETATM   51  H10 UNL     1       1.827   1.450  -5.696  1.00  0.00           H  
HETATM   52  H11 UNL     1       3.611   0.431  -1.530  1.00  0.00           H  
HETATM   53  H12 UNL     1       2.457   2.677   1.295  1.00  0.00           H  
HETATM   54  H13 UNL     1       3.848   2.932   3.346  1.00  0.00           H  
HETATM   55  H14 UNL     1       7.013   1.305   3.934  1.00  0.00           H  
HETATM   56  H15 UNL     1       6.768   0.328   1.801  1.00  0.00           H  
HETATM   57  H16 UNL     1       5.399   0.072  -0.274  1.00  0.00           H  
HETATM   58  H17 UNL     1       2.173   3.048  -1.290  1.00  0.00           H  
HETATM   59  H18 UNL     1       3.903   2.948  -1.910  1.00  0.00           H  
HETATM   60  H19 UNL     1       1.401  -2.796   1.116  1.00  0.00           H  
HETATM   61  H20 UNL     1       0.974  -5.132   1.981  1.00  0.00           H  
HETATM   62  H21 UNL     1       1.503  -5.022   0.223  1.00  0.00           H  
HETATM   63  H22 UNL     1      -0.091  -6.495   0.200  1.00  0.00           H  
HETATM   64  H23 UNL     1      -1.619  -3.037   1.542  1.00  0.00           H  
HETATM   65  H24 UNL     1      -1.185  -3.980   3.432  1.00  0.00           H  
HETATM   66  H25 UNL     1       0.630  -1.140   2.233  1.00  0.00           H  
HETATM   67  H26 UNL     1      -1.918  -1.458   3.314  1.00  0.00           H  
HETATM   68  H27 UNL     1      -1.794   2.581   1.520  1.00  0.00           H  
HETATM   69  H28 UNL     1      -3.705   0.647   2.237  1.00  0.00           H  
HETATM   70  H29 UNL     1      -2.953   3.346  -0.445  1.00  0.00           H  
HETATM   71  H30 UNL     1      -4.441   4.574   0.652  1.00  0.00           H  
HETATM   72  H31 UNL     1      -5.250   1.477   0.414  1.00  0.00           H  
HETATM   73  H32 UNL     1      -6.181   3.179  -0.594  1.00  0.00           H  
CONECT    1    2   42   43   44
CONECT    2    3   40   45
CONECT    3    4
CONECT    4    5   36   46
CONECT    5    6
CONECT    6    7   34   47
CONECT    7    8   28   48
CONECT    8    9    9   15
CONECT    9   10   11
CONECT   10   49
CONECT   11   12   12   50
CONECT   12   13   14
CONECT   13   51
CONECT   14   15   15   26
CONECT   15   16
CONECT   16   17
CONECT   17   18   25   52
CONECT   18   19   19   24
CONECT   19   20   53
CONECT   20   21   21   54
CONECT   21   22   23
CONECT   22   55
CONECT   23   24   24   56
CONECT   24   57
CONECT   25   26   58   59
CONECT   26   27   27
CONECT   28   29
CONECT   29   30   32   60
CONECT   30   31   61   62
CONECT   31   63
CONECT   32   33   34   64
CONECT   33   65
CONECT   34   35   66
CONECT   35   67
CONECT   36   37   38   68
CONECT   37   69
CONECT   38   39   40   70
CONECT   39   71
CONECT   40   41   72
CONECT   41   73
END

HMDB0302091
     RDKit          3D
(2S)-Naringenin 8-C-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside
 73 77  0  0  0  0  0  0  0  0999 V2000
   -4.4581   -0.3173   -1.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8804    1.0474   -1.2591 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4817    1.0537   -1.0778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2403    0.7914    0.3054 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9128    0.4588    0.4698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7267   -0.8498    0.6153 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1077   -1.5634   -0.3965 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3138   -0.9580   -1.6799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1537   -1.4958   -2.8736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9771   -2.5975   -2.8809 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1854   -0.9323   -4.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0169    0.2080   -4.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2915    0.6886   -5.4350 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837    0.7365   -2.9835 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1390    0.1648   -1.7832 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7123    0.7994   -0.6505 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1162    1.1796   -0.8796 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8401    1.3595    0.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4157    2.1592    1.3939 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1843    2.2998    2.5495 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3955    1.6396    2.7038 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1300    1.8002    3.8810 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8351    0.8374    1.6776 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0699    0.7099    0.5401 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9726    2.4157   -1.7555 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3504    1.9137   -3.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6270    2.5531   -4.0934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0147   -2.9220   -0.3367 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -3.3719    0.9600 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6746   -4.8233    0.9279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4115   -5.6053    0.5477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6079   -2.8891    1.9625 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4337   -3.3169    3.2479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4189   -1.3371    2.0108 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2615   -0.7914    2.9262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6358    1.9500    1.1382 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3698    1.5544    2.2539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5548    2.8860    0.3403 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1713    3.7988    1.1972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5935    1.9882   -0.3147 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3910    2.8413   -1.0877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8284   -0.4400    0.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7340   -1.1546   -1.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3316   -0.4576   -1.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0787    1.3492   -2.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8514   -0.1374    0.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7952   -1.3587    0.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2001   -1.4351    0.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3608   -3.0363   -3.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1696   -1.3262   -5.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8273    1.4497   -5.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6114    0.4306   -1.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4573    2.6766    1.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8484    2.9316    3.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0133    1.3054    3.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7681    0.3281    1.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3991    0.0718   -0.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1732    3.0480   -1.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9026    2.9480   -1.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4010   -2.7962    1.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9736   -5.1323    1.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5025   -5.0223    0.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0913   -6.4954    0.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6189   -3.0366    1.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1852   -3.9802    3.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6304   -1.1399    2.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9182   -1.4581    3.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7938    2.5809    1.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7046    0.6465    2.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9528    3.3463   -0.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4414    4.5743    0.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2501    1.4769    0.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1812    3.1792   -0.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 17 25  1  0
 25 26  1  0
 26 27  2  0
  7 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 29 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
  4 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40  2  1  0
 34  6  1  0
 15  8  1  0
 24 18  1  0
 26 14  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  6
  4 46  1  1
  6 47  1  6
  7 48  1  1
 10 49  1  0
 11 50  1  0
 13 51  1  0
 17 52  1  6
 19 53  1  0
 20 54  1  0
 22 55  1  0
 23 56  1  0
 24 57  1  0
 25 58  1  0
 25 59  1  0
 29 60  1  1
 30 61  1  0
 30 62  1  0
 31 63  1  0
 32 64  1  6
 33 65  1  0
 34 66  1  1
 35 67  1  0
 36 68  1  1
 37 69  1  0
 38 70  1  6
 39 71  1  0
 40 72  1  1
 41 73  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2S)-Naringenin 8-C-a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside	Generator
(2S)-Naringenin 8-C-α-L-rhamnopyranosyl-(1->2)-β-D-glucopyranoside	Generator

Chemical Formula

C₂₇H₃₂O₁₄

Average Molecular Weight

580.5346

Monoisotopic Molecular Weight

580.179205732

IUPAC Name

(2S)-8-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one

Traditional Name

(2S)-8-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzopyran-4-one

CAS Registry Number

Not Available

SMILES

[H][C@@]1(O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2C2=C(O)C=C(O)C3=C2O[C@@H](CC3=O)C2=CC=C(O)C=C2)O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O

InChI Identifier

InChI=1S/C27H32O14/c1-9-19(33)21(35)23(37)27(38-9)41-26-22(36)20(34)16(8-28)40-25(26)18-13(31)6-12(30)17-14(32)7-15(39-24(17)18)10-2-4-11(29)5-3-10/h2-6,9,15-16,19-23,25-31,33-37H,7-8H2,1H3/t9-,15-,16+,19-,20+,21+,22-,23+,25-,26+,27-/m0/s1

InChI Key

LCTOQECBRZFOCD-SSAHSMSHSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid 8-c-glycosides. Flavonoid 8-C-glycosides are compounds containing a carbohydrate moiety which is C-glycosidically linked to 8-position of a 2-phenylchromen-4-one flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid 8-C-glycosides

Alternative Parents

Substituents

Flavonoid-8-c-glycoside
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavanone
Hydroxyflavonoid
Flavan
Phenolic glycoside
C-glycosyl compound
Chromone
Disaccharide
Glycosyl compound
O-glycosyl compound
Chromane
Benzopyran
1-benzopyran
Aryl alkyl ketone
Aryl ketone
Phenol
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Monocyclic benzene moiety
Oxane
Benzenoid
Vinylogous acid
Secondary alcohol
Ketone
Dialkyl ether
Ether
Oxacycle
Acetal
Organoheterocyclic compound
Polyol
Primary alcohol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Alcohol
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0302091)

Food

Fruit

Tropical fruit

Loquat (FooDB: FOOD00076)

Process

Not Available

Role

Not Available

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
logP	-0.45	ALOGPS
logP	-0.65	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	7.48	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	236.06 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	135.28 m³·mol⁻¹	ChemAxon
Polarizability	55.54 Å³	ChemAxon
Number of Rings	5	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
AllCCS	[M+H]+	232.897	32859911
AllCCS	[M+H-H2O]+	231.427	32859911
AllCCS	[M+Na]+	234.603	32859911
AllCCS	[M+NH4]+	234.227	32859911
AllCCS	[M-H]-	231.052	32859911
AllCCS	[M+Na-2H]-	233.4	32859911
AllCCS	[M+HCOO]-	236.126	32859911
DeepCCS	[M+H]+	225.56	30932474
DeepCCS	[M-H]-	223.665	30932474
DeepCCS	[M-2H]-	257.484	30932474
DeepCCS	[M+Na]+	231.571	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	10.8508 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	5.93 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1778.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	174.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	108.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	166.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	77.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	331.4 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	391.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	519.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	668.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	347.5 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	1145.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	249.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	253.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	348.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	384.3 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	170.8 seconds	40023050

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(2S)-Naringenin 8-C-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside,2TMS,isomer #5	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O)C=C(O)C4=C3O[C@H](C3=CC=C(O)C=C3)CC4=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O	4635.1	Semi standard non polar	33892256
(2S)-Naringenin 8-C-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside,2TMS,isomer #5	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O)C=C(O)C4=C3O[C@H](C3=CC=C(O)C=C3)CC4=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O	4495.2	Standard non polar	33892256
(2S)-Naringenin 8-C-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside,2TMS,isomer #5	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O)C=C(O)C4=C3O[C@H](C3=CC=C(O)C=C3)CC4=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O	6957.8	Standard polar	33892256
(2S)-Naringenin 8-C-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside,3TMS,isomer #10	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O)C=C(O[Si](C)(C)C)C4=C3O[C@H](C3=CC=C(O)C=C3)CC4=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O	4559.2	Semi standard non polar	33892256
(2S)-Naringenin 8-C-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside,3TMS,isomer #10	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O)C=C(O[Si](C)(C)C)C4=C3O[C@H](C3=CC=C(O)C=C3)CC4=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O	4428.7	Standard non polar	33892256
(2S)-Naringenin 8-C-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside,3TMS,isomer #10	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O)C=C(O[Si](C)(C)C)C4=C3O[C@H](C3=CC=C(O)C=C3)CC4=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O	6444.3	Standard polar	33892256
(2S)-Naringenin 8-C-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside,3TMS,isomer #15	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O)C=C(O)C4=C3O[C@H](C3=CC=C(O[Si](C)(C)C)C=C3)CC4=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O	4579.4	Semi standard non polar	33892256
(2S)-Naringenin 8-C-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside,3TMS,isomer #15	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O)C=C(O)C4=C3O[C@H](C3=CC=C(O[Si](C)(C)C)C=C3)CC4=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O	4492.7	Standard non polar	33892256
(2S)-Naringenin 8-C-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside,3TMS,isomer #15	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O)C=C(O)C4=C3O[C@H](C3=CC=C(O[Si](C)(C)C)C=C3)CC4=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O	6288.5	Standard polar	33892256
(2S)-Naringenin 8-C-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside,3TMS,isomer #19	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O)C=C(O)C4=C3O[C@H](C3=CC=C(O)C=C3)CC4=O)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O	4554.6	Semi standard non polar	33892256
(2S)-Naringenin 8-C-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside,3TMS,isomer #19	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O)C=C(O)C4=C3O[C@H](C3=CC=C(O)C=C3)CC4=O)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O	4522.2	Standard non polar	33892256
(2S)-Naringenin 8-C-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside,3TMS,isomer #19	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O)C=C(O)C4=C3O[C@H](C3=CC=C(O)C=C3)CC4=O)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O	6485.4	Standard polar	33892256
(2S)-Naringenin 8-C-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside,3TMS,isomer #23	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O)C=C(O)C4=C3O[C@H](C3=CC=C(O)C=C3)CC4=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	4528.6	Semi standard non polar	33892256
(2S)-Naringenin 8-C-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside,3TMS,isomer #23	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O)C=C(O)C4=C3O[C@H](C3=CC=C(O)C=C3)CC4=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	4500.4	Standard non polar	33892256
(2S)-Naringenin 8-C-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside,3TMS,isomer #23	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O)C=C(O)C4=C3O[C@H](C3=CC=C(O)C=C3)CC4=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	6397.2	Standard polar	33892256
(2S)-Naringenin 8-C-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside,3TMS,isomer #24	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O)C=C(O)C4=C3O[C@H](C3=CC=C(O)C=C3)CC4=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	4506.4	Semi standard non polar	33892256
(2S)-Naringenin 8-C-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside,3TMS,isomer #24	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O)C=C(O)C4=C3O[C@H](C3=CC=C(O)C=C3)CC4=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	4491.5	Standard non polar	33892256
(2S)-Naringenin 8-C-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside,3TMS,isomer #24	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O)C=C(O)C4=C3O[C@H](C3=CC=C(O)C=C3)CC4=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	6346.8	Standard polar	33892256
(2S)-Naringenin 8-C-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside,3TMS,isomer #25	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O)C=C(O)C4=C3O[C@H](C3=CC=C(O)C=C3)CC4=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	4534.8	Semi standard non polar	33892256
(2S)-Naringenin 8-C-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside,3TMS,isomer #25	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O)C=C(O)C4=C3O[C@H](C3=CC=C(O)C=C3)CC4=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	4501.0	Standard non polar	33892256
(2S)-Naringenin 8-C-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside,3TMS,isomer #25	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O)C=C(O)C4=C3O[C@H](C3=CC=C(O)C=C3)CC4=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	6366.1	Standard polar	33892256
(2S)-Naringenin 8-C-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside,3TMS,isomer #4	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O[Si](C)(C)C)C=C(O)C4=C3O[C@H](C3=CC=C(O)C=C3)CC4=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O	4569.8	Semi standard non polar	33892256
(2S)-Naringenin 8-C-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside,3TMS,isomer #4	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O[Si](C)(C)C)C=C(O)C4=C3O[C@H](C3=CC=C(O)C=C3)CC4=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O	4463.6	Standard non polar	33892256
(2S)-Naringenin 8-C-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside,3TMS,isomer #4	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O[Si](C)(C)C)C=C(O)C4=C3O[C@H](C3=CC=C(O)C=C3)CC4=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O	6452.9	Standard polar	33892256
(2S)-Naringenin 8-C-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside,4TMS,isomer #12	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O[Si](C)(C)C)C=C(O)C4=C3O[C@H](C3=CC=C(O)C=C3)CC4=O)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O	4520.7	Semi standard non polar	33892256
(2S)-Naringenin 8-C-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside,4TMS,isomer #12	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O[Si](C)(C)C)C=C(O)C4=C3O[C@H](C3=CC=C(O)C=C3)CC4=O)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O	4466.3	Standard non polar	33892256
(2S)-Naringenin 8-C-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside,4TMS,isomer #12	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O[Si](C)(C)C)C=C(O)C4=C3O[C@H](C3=CC=C(O)C=C3)CC4=O)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O	6110.9	Standard polar	33892256
(2S)-Naringenin 8-C-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside,4TMS,isomer #16	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O[Si](C)(C)C)C=C(O)C4=C3O[C@H](C3=CC=C(O)C=C3)CC4=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	4483.2	Semi standard non polar	33892256
(2S)-Naringenin 8-C-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside,4TMS,isomer #16	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O[Si](C)(C)C)C=C(O)C4=C3O[C@H](C3=CC=C(O)C=C3)CC4=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	4449.8	Standard non polar	33892256
(2S)-Naringenin 8-C-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside,4TMS,isomer #16	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O[Si](C)(C)C)C=C(O)C4=C3O[C@H](C3=CC=C(O)C=C3)CC4=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	6045.3	Standard polar	33892256
(2S)-Naringenin 8-C-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside,4TMS,isomer #17	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O[Si](C)(C)C)C=C(O)C4=C3O[C@H](C3=CC=C(O)C=C3)CC4=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	4464.0	Semi standard non polar	33892256
(2S)-Naringenin 8-C-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside,4TMS,isomer #17	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O[Si](C)(C)C)C=C(O)C4=C3O[C@H](C3=CC=C(O)C=C3)CC4=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	4441.3	Standard non polar	33892256
(2S)-Naringenin 8-C-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside,4TMS,isomer #17	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O[Si](C)(C)C)C=C(O)C4=C3O[C@H](C3=CC=C(O)C=C3)CC4=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	6004.0	Standard polar	33892256
(2S)-Naringenin 8-C-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside,4TMS,isomer #18	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O[Si](C)(C)C)C=C(O)C4=C3O[C@H](C3=CC=C(O)C=C3)CC4=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	4494.3	Semi standard non polar	33892256
(2S)-Naringenin 8-C-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside,4TMS,isomer #18	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O[Si](C)(C)C)C=C(O)C4=C3O[C@H](C3=CC=C(O)C=C3)CC4=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	4450.1	Standard non polar	33892256
(2S)-Naringenin 8-C-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside,4TMS,isomer #18	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O[Si](C)(C)C)C=C(O)C4=C3O[C@H](C3=CC=C(O)C=C3)CC4=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	6005.6	Standard polar	33892256
(2S)-Naringenin 8-C-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside,4TMS,isomer #23	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O)C=C(O[Si](C)(C)C)C4=C3O[C@H](C3=CC=C(O[Si](C)(C)C)C=C3)CC4=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O	4528.8	Semi standard non polar	33892256
(2S)-Naringenin 8-C-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside,4TMS,isomer #23	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O)C=C(O[Si](C)(C)C)C4=C3O[C@H](C3=CC=C(O[Si](C)(C)C)C=C3)CC4=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O	4431.4	Standard non polar	33892256
(2S)-Naringenin 8-C-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside,4TMS,isomer #23	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O)C=C(O[Si](C)(C)C)C4=C3O[C@H](C3=CC=C(O[Si](C)(C)C)C=C3)CC4=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O	5976.9	Standard polar	33892256
(2S)-Naringenin 8-C-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside,4TMS,isomer #27	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O)C=C(O[Si](C)(C)C)C4=C3O[C@H](C3=CC=C(O)C=C3)CC4=O)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O	4513.3	Semi standard non polar	33892256
(2S)-Naringenin 8-C-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside,4TMS,isomer #27	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O)C=C(O[Si](C)(C)C)C4=C3O[C@H](C3=CC=C(O)C=C3)CC4=O)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O	4440.3	Standard non polar	33892256
(2S)-Naringenin 8-C-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside,4TMS,isomer #27	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O)C=C(O[Si](C)(C)C)C4=C3O[C@H](C3=CC=C(O)C=C3)CC4=O)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O	6106.7	Standard polar	33892256
(2S)-Naringenin 8-C-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside,4TMS,isomer #3	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C4=C3O[C@H](C3=CC=C(O)C=C3)CC4=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O	4490.4	Semi standard non polar	33892256
(2S)-Naringenin 8-C-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside,4TMS,isomer #3	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C4=C3O[C@H](C3=CC=C(O)C=C3)CC4=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O	4396.4	Standard non polar	33892256
(2S)-Naringenin 8-C-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside,4TMS,isomer #3	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C4=C3O[C@H](C3=CC=C(O)C=C3)CC4=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O	6070.2	Standard polar	33892256
(2S)-Naringenin 8-C-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside,4TMS,isomer #31	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O)C=C(O[Si](C)(C)C)C4=C3O[C@H](C3=CC=C(O)C=C3)CC4=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	4476.0	Semi standard non polar	33892256
(2S)-Naringenin 8-C-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside,4TMS,isomer #31	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O)C=C(O[Si](C)(C)C)C4=C3O[C@H](C3=CC=C(O)C=C3)CC4=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	4428.6	Standard non polar	33892256
(2S)-Naringenin 8-C-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside,4TMS,isomer #31	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O)C=C(O[Si](C)(C)C)C4=C3O[C@H](C3=CC=C(O)C=C3)CC4=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	6040.7	Standard polar	33892256
(2S)-Naringenin 8-C-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside,4TMS,isomer #32	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O)C=C(O[Si](C)(C)C)C4=C3O[C@H](C3=CC=C(O)C=C3)CC4=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	4453.6	Semi standard non polar	33892256
(2S)-Naringenin 8-C-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside,4TMS,isomer #32	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O)C=C(O[Si](C)(C)C)C4=C3O[C@H](C3=CC=C(O)C=C3)CC4=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	4425.2	Standard non polar	33892256
(2S)-Naringenin 8-C-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside,4TMS,isomer #32	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O)C=C(O[Si](C)(C)C)C4=C3O[C@H](C3=CC=C(O)C=C3)CC4=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	6000.0	Standard polar	33892256
(2S)-Naringenin 8-C-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside,4TMS,isomer #33	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O)C=C(O[Si](C)(C)C)C4=C3O[C@H](C3=CC=C(O)C=C3)CC4=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	4484.3	Semi standard non polar	33892256
(2S)-Naringenin 8-C-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside,4TMS,isomer #33	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O)C=C(O[Si](C)(C)C)C4=C3O[C@H](C3=CC=C(O)C=C3)CC4=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	4432.8	Standard non polar	33892256
(2S)-Naringenin 8-C-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside,4TMS,isomer #33	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O)C=C(O[Si](C)(C)C)C4=C3O[C@H](C3=CC=C(O)C=C3)CC4=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	6001.3	Standard polar	33892256
(2S)-Naringenin 8-C-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside,4TMS,isomer #37	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O)C=C(O)C4=C3O[C@H](C3=CC=C(O[Si](C)(C)C)C=C3)CC4=O)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O	4534.8	Semi standard non polar	33892256
(2S)-Naringenin 8-C-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside,4TMS,isomer #37	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O)C=C(O)C4=C3O[C@H](C3=CC=C(O[Si](C)(C)C)C=C3)CC4=O)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O	4504.9	Standard non polar	33892256
(2S)-Naringenin 8-C-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside,4TMS,isomer #37	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O)C=C(O)C4=C3O[C@H](C3=CC=C(O[Si](C)(C)C)C=C3)CC4=O)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O	5998.6	Standard polar	33892256
(2S)-Naringenin 8-C-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside,4TMS,isomer #41	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O)C=C(O)C4=C3O[C@H](C3=CC=C(O[Si](C)(C)C)C=C3)CC4=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	4498.4	Semi standard non polar	33892256
(2S)-Naringenin 8-C-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside,4TMS,isomer #41	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O)C=C(O)C4=C3O[C@H](C3=CC=C(O[Si](C)(C)C)C=C3)CC4=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	4488.6	Standard non polar	33892256
(2S)-Naringenin 8-C-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside,4TMS,isomer #41	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O)C=C(O)C4=C3O[C@H](C3=CC=C(O[Si](C)(C)C)C=C3)CC4=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	5936.8	Standard polar	33892256
(2S)-Naringenin 8-C-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside,4TMS,isomer #42	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O)C=C(O)C4=C3O[C@H](C3=CC=C(O[Si](C)(C)C)C=C3)CC4=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	4489.5	Semi standard non polar	33892256
(2S)-Naringenin 8-C-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside,4TMS,isomer #42	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O)C=C(O)C4=C3O[C@H](C3=CC=C(O[Si](C)(C)C)C=C3)CC4=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	4479.2	Standard non polar	33892256
(2S)-Naringenin 8-C-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside,4TMS,isomer #42	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O)C=C(O)C4=C3O[C@H](C3=CC=C(O[Si](C)(C)C)C=C3)CC4=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	5909.0	Standard polar	33892256
(2S)-Naringenin 8-C-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside,4TMS,isomer #43	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O)C=C(O)C4=C3O[C@H](C3=CC=C(O[Si](C)(C)C)C=C3)CC4=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	4509.6	Semi standard non polar	33892256
(2S)-Naringenin 8-C-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside,4TMS,isomer #43	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O)C=C(O)C4=C3O[C@H](C3=CC=C(O[Si](C)(C)C)C=C3)CC4=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	4488.9	Standard non polar	33892256
(2S)-Naringenin 8-C-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside,4TMS,isomer #43	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O)C=C(O)C4=C3O[C@H](C3=CC=C(O[Si](C)(C)C)C=C3)CC4=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	5900.4	Standard polar	33892256
(2S)-Naringenin 8-C-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside,4TMS,isomer #47	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O)C=C(O)C4=C3O[C@H](C3=CC=C(O)C=C3)CC4=O)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	4474.1	Semi standard non polar	33892256
(2S)-Naringenin 8-C-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside,4TMS,isomer #47	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O)C=C(O)C4=C3O[C@H](C3=CC=C(O)C=C3)CC4=O)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	4506.3	Standard non polar	33892256
(2S)-Naringenin 8-C-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside,4TMS,isomer #47	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O)C=C(O)C4=C3O[C@H](C3=CC=C(O)C=C3)CC4=O)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	6061.6	Standard polar	33892256
(2S)-Naringenin 8-C-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside,4TMS,isomer #48	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O)C=C(O)C4=C3O[C@H](C3=CC=C(O)C=C3)CC4=O)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	4456.2	Semi standard non polar	33892256
(2S)-Naringenin 8-C-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside,4TMS,isomer #48	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O)C=C(O)C4=C3O[C@H](C3=CC=C(O)C=C3)CC4=O)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	4498.7	Standard non polar	33892256
(2S)-Naringenin 8-C-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside,4TMS,isomer #48	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O)C=C(O)C4=C3O[C@H](C3=CC=C(O)C=C3)CC4=O)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	6021.1	Standard polar	33892256
(2S)-Naringenin 8-C-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside,4TMS,isomer #49	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O)C=C(O)C4=C3O[C@H](C3=CC=C(O)C=C3)CC4=O)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	4487.1	Semi standard non polar	33892256
(2S)-Naringenin 8-C-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside,4TMS,isomer #49	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O)C=C(O)C4=C3O[C@H](C3=CC=C(O)C=C3)CC4=O)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	4507.2	Standard non polar	33892256
(2S)-Naringenin 8-C-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside,4TMS,isomer #49	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O)C=C(O)C4=C3O[C@H](C3=CC=C(O)C=C3)CC4=O)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	6022.3	Standard polar	33892256
(2S)-Naringenin 8-C-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside,4TMS,isomer #53	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O)C=C(O)C4=C3O[C@H](C3=CC=C(O)C=C3)CC4=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	4451.2	Semi standard non polar	33892256
(2S)-Naringenin 8-C-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside,4TMS,isomer #53	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O)C=C(O)C4=C3O[C@H](C3=CC=C(O)C=C3)CC4=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	4469.9	Standard non polar	33892256
(2S)-Naringenin 8-C-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside,4TMS,isomer #53	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O)C=C(O)C4=C3O[C@H](C3=CC=C(O)C=C3)CC4=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	5986.0	Standard polar	33892256
(2S)-Naringenin 8-C-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside,4TMS,isomer #54	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O)C=C(O)C4=C3O[C@H](C3=CC=C(O)C=C3)CC4=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	4446.4	Semi standard non polar	33892256
(2S)-Naringenin 8-C-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside,4TMS,isomer #54	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O)C=C(O)C4=C3O[C@H](C3=CC=C(O)C=C3)CC4=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	4492.6	Standard non polar	33892256
(2S)-Naringenin 8-C-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside,4TMS,isomer #54	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O)C=C(O)C4=C3O[C@H](C3=CC=C(O)C=C3)CC4=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	5927.0	Standard polar	33892256
(2S)-Naringenin 8-C-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside,4TMS,isomer #55	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O)C=C(O)C4=C3O[C@H](C3=CC=C(O)C=C3)CC4=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4452.2	Semi standard non polar	33892256
(2S)-Naringenin 8-C-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside,4TMS,isomer #55	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O)C=C(O)C4=C3O[C@H](C3=CC=C(O)C=C3)CC4=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4476.0	Standard non polar	33892256
(2S)-Naringenin 8-C-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside,4TMS,isomer #55	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O)C=C(O)C4=C3O[C@H](C3=CC=C(O)C=C3)CC4=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	5941.6	Standard polar	33892256
(2S)-Naringenin 8-C-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside,4TMS,isomer #8	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O[Si](C)(C)C)C=C(O)C4=C3O[C@H](C3=CC=C(O[Si](C)(C)C)C=C3)CC4=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O	4537.3	Semi standard non polar	33892256
(2S)-Naringenin 8-C-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside,4TMS,isomer #8	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O[Si](C)(C)C)C=C(O)C4=C3O[C@H](C3=CC=C(O[Si](C)(C)C)C=C3)CC4=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O	4445.4	Standard non polar	33892256
(2S)-Naringenin 8-C-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside,4TMS,isomer #8	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O[Si](C)(C)C)C=C(O)C4=C3O[C@H](C3=CC=C(O[Si](C)(C)C)C=C3)CC4=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O	5979.3	Standard polar	33892256
(2S)-Naringenin 8-C-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside,2TBDMS,isomer #5	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O)C=C(O)C4=C3O[C@H](C3=CC=C(O)C=C3)CC4=O)O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O)[C@H]1O	5029.7	Semi standard non polar	33892256
(2S)-Naringenin 8-C-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside,2TBDMS,isomer #5	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O)C=C(O)C4=C3O[C@H](C3=CC=C(O)C=C3)CC4=O)O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O)[C@H]1O	4932.3	Standard non polar	33892256
(2S)-Naringenin 8-C-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside,2TBDMS,isomer #5	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O)C=C(O)C4=C3O[C@H](C3=CC=C(O)C=C3)CC4=O)O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O)[C@H]1O	6760.1	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S)-Naringenin 8-C-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside 10V, Positive-QTOF	splash10-02a9-0200970000-f85144c58c5a21810906	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S)-Naringenin 8-C-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside 20V, Positive-QTOF	splash10-014r-0311900000-9cd2ebb1b41d04821069	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S)-Naringenin 8-C-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside 40V, Positive-QTOF	splash10-02ta-0859400000-9804c8a01af149cb7c82	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S)-Naringenin 8-C-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside 10V, Negative-QTOF	splash10-004i-2210790000-48dd9eaea4af97160037	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S)-Naringenin 8-C-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside 20V, Negative-QTOF	splash10-045c-5623930000-5c3d91ba1741d88a8208	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S)-Naringenin 8-C-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside 40V, Negative-QTOF	splash10-03di-6914300000-ad3f3e55ae6c13d51aea	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S)-Naringenin 8-C-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside 10V, Positive-QTOF	splash10-001i-0000090000-3d42de4ebfa0c2abf923	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S)-Naringenin 8-C-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside 20V, Positive-QTOF	splash10-03ea-0400960000-78f0ec8e3e6b9dd5bf92	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S)-Naringenin 8-C-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside 40V, Positive-QTOF	splash10-03di-0300900000-30c1909ab21c7b8de4d0	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S)-Naringenin 8-C-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside 10V, Negative-QTOF	splash10-004i-0000090000-af121074cc6facc4ad7d	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S)-Naringenin 8-C-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside 20V, Negative-QTOF	splash10-056r-0000980000-9d2277c7f850b517c293	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S)-Naringenin 8-C-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside 40V, Negative-QTOF	splash10-014i-0900400000-c16a1aca133fd1608df1	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB001847

KNApSAcK ID

Not Available

Chemspider ID

8778688

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10603320

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

Not Available

Showing metabocard for (2S)-Naringenin 8-C-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside (HMDB0302091)

MOL for HMDB0302091 ((2S)-Naringenin 8-C-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside)

3D MOL for HMDB0302091 ((2S)-Naringenin 8-C-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside)

3D SDF for HMDB0302091 ((2S)-Naringenin 8-C-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside)

3D-SDF for HMDB0302091 ((2S)-Naringenin 8-C-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside)

PDB for HMDB0302091 ((2S)-Naringenin 8-C-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside)

3D PDB for HMDB0302091 ((2S)-Naringenin 8-C-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside)

SMILES for HMDB0302091 ((2S)-Naringenin 8-C-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside)

INCHI for HMDB0302091 ((2S)-Naringenin 8-C-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside)

Structure for HMDB0302091 ((2S)-Naringenin 8-C-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside)

3D Structure for HMDB0302091 ((2S)-Naringenin 8-C-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra