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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:09:04 UTC

Update Date

2022-03-07 02:55:07 UTC

HMDB ID

HMDB0036949

Secondary Accession Numbers

HMDB36949

Metabolite Identification

Common Name

Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[6-acetyl-glucosyl-(1->3)-[xylosyl-(1->4)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester

Description

Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[6-acetyl-glucosyl-(1->3)-[xylosyl-(1->4)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. Based on a literature review a small amount of articles have been published on Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[6-acetyl-glucosyl-(1->3)-[xylosyl-(1->4)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester.

Structure

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


  Mrv0541 02241209512D          

114125  0  0  0  0            999 V2000
    1.2222    0.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HMDB0036949
     RDKit          3D
Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[6-acet...
230241  0  0  0  0  0  0  0  0999 V2000
    5.7428   -4.3582    0.9699 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0036949

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OC2C(O)C(OC(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(C)CCC6(C(O)CC54C)C(=O)OC4OC(C)C(OC(C)=O)C(OC5OC(COC(C)=O)C(O)C(O)C5O)C4OC4OC(C)C(OC5OCC(O)C(O)C5O)C(O)C4O)C3(C)C=O)C2OC2OC(CO)C(O)C(O)C2O)C(O)=O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C75H116O39/c1-26-40(82)44(86)49(91)63(101-26)109-56-53(95)57(61(96)97)110-68(59(56)112-65-50(92)45(87)42(84)34(22-76)105-65)107-39-15-16-71(8)36(72(39,9)25-77)14-17-73(10)37(71)13-12-31-32-20-70(6,7)18-19-75(32,38(81)21-74(31,73)11)69(98)114-67-60(113-64-52(94)47(89)54(27(2)102-64)108-62-48(90)41(83)33(80)23-100-62)58(55(28(3)103-67)104-30(5)79)111-66-51(93)46(88)43(85)35(106-66)24-99-29(4)78/h12,25-28,32-60,62-68,76,80-95H,13-24H2,1-11H3,(H,96,97)

> <INCHI_KEY>
YZXHDUJUOVKVIS-UHFFFAOYSA-N

> <FORMULA>
C75H116O39

> <MOLECULAR_WEIGHT>
1641.7001

> <EXACT_MASS>
1640.70937397

> <JCHEM_ACCEPTOR_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
167.30326506454907

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
18

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{[8a-({[5-(acetyloxy)-4-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-3-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}carbonyl)-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.47

> <JCHEM_LOGP>
-3.5223930536666708

> <ALOGPS_LOGS>
-2.76

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
12

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.659699047881134

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3198883179269565

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7391452276049515

> <JCHEM_POLAR_SURFACE_AREA>
597.1700000000002

> <JCHEM_REFRACTIVITY>
370.4195999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.86e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{[8a-({[5-(acetyloxy)-4-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-3-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}carbonyl)-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036949
     RDKit          3D
Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[6-acet...
230241  0  0  0  0  0  0  0  0999 V2000
    5.7428   -4.3582    0.9699 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1767    5.1645   -7.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2133    5.5412   -6.9144 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1040    1.0470   -5.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5490   -0.3400   -4.7724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9419   -0.3370   -4.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3594   -1.5802   -3.5183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3675   -2.6682   -4.6628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4069   -2.1536   -2.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2350    0.1395    2.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4955    0.7742    1.6850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3547    0.1611    0.9585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8752    2.0412    2.0725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1667   -0.1448    3.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4992   -0.3093    3.9499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3624   -1.3633    3.8032 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9432   -3.3374    7.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0469   -3.5084    6.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0616   -4.5702    7.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5217   -5.4269    8.2583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6192   -4.2138    7.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8791   -5.3961    7.5054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1761   -3.3036    6.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5582   -4.1015    5.3737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1192   -1.4016    2.8166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2550   -0.4074    3.2698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3242   -0.8118    4.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6690   -0.1214    5.4450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4720    1.2456    5.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0924    3.4049    5.9301 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6273    2.3815    4.2497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3122    0.2012    5.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0319    0.3572    5.0254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9105   -0.4007    3.9421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1273   -1.4598    3.4732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0904   -2.0135   -1.7184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2972   -3.5165   -1.6748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3627   -1.4157   -1.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7932   -1.5263   -3.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4505   -0.1739   -3.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8712    1.8373   -4.8865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2053    1.7932   -3.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3827    1.1084   -2.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5525    3.1269   -2.5964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3824    4.0411   -2.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8492    3.9950   -1.0725 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5901    2.1191   -1.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8430    1.6578   -1.7803 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7995    2.6079   -1.9288 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1763    2.5902   -3.2729 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4893    2.8001   -3.9308 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6593    0.6866   -2.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1276   -0.4723   -3.4415 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0034   -1.4014   -3.9287 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7344   -1.5085   -5.3198 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2199   -3.7726   -5.5483 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3356   -3.0132   -3.5327 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6191    0.6003   -0.7024 O   0  0  0  0  0  0  0  0  0  0  0  0
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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       2.281   1.587   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.281   0.047   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.947  -0.722   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.388   0.047   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.388   1.587   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.720  -3.802   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.720  -2.262   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.388  -3.032   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.947  -2.262   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.281  -3.032   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       3.942  -0.840   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.679  -1.723   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.028  -3.694   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.720  -0.722   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.054   0.047   0.000  0.00  0.00           C+0
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HETATM   24  O   UNK     0      -9.721  -5.342   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -3.054  -4.572   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.389  -5.342   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.720  -4.572   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -7.055  -5.342   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.064  -6.522   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -8.043  -6.522   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -7.517  -7.970   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       1.937   3.535   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.947   2.357   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.044   3.535   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.476  -4.223   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.654  -3.232   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.101  -3.758   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.368  -5.275   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.190  -6.266   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       4.742  -5.740   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       6.457  -7.783   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       8.815  -5.801   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       8.636  -2.473   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       5.387  -1.716   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       9.082  -7.318   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       7.904  -8.309   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      10.530  -7.844   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       6.567  -0.725   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       8.015  -1.254   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       9.193  -0.263   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       8.926   1.254   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       7.478   1.780   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       6.300   0.789   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      10.640  -0.789   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      10.106   2.244   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       7.211   3.296   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       4.853   1.318   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0       9.837   3.758   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0       8.392   4.287   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0       8.123   5.804   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       9.303   6.792   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      10.751   6.266   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      11.017   4.749   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0       9.036   8.309   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      11.931   7.256   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      12.465   4.223   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0      10.607  -2.819   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0      11.595  -1.641   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0      11.133  -4.267   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      12.650  -4.533   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      13.640  -3.356   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      13.112  -1.908   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      14.102  -0.728   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0      15.619  -0.994   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      15.155  -3.622   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      13.176  -5.981   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0      10.142  -5.447   0.000  0.00  0.00           O+0
HETATM   78  C   UNK     0      16.610   0.183   0.000  0.00  0.00           C+0
HETATM   79  O   UNK     0      16.081   1.631   0.000  0.00  0.00           O+0
HETATM   80  C   UNK     0      18.124  -0.083   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0     -11.056  -4.572   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0     -11.056  -3.032   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0     -12.388  -2.262   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0     -13.723  -3.032   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0     -13.756  -4.539   0.000  0.00  0.00           C+0
HETATM   86  O   UNK     0     -12.388  -5.342   0.000  0.00  0.00           O+0
HETATM   87  O   UNK     0     -12.388  -0.260   0.000  0.00  0.00           O+0
HETATM   88  C   UNK     0     -15.196  -5.370   0.000  0.00  0.00           C+0
HETATM   89  O   UNK     0     -15.170  -2.506   0.000  0.00  0.00           O+0
HETATM   90  O   UNK     0      -9.721  -2.262   0.000  0.00  0.00           O+0
HETATM   91  O   UNK     0     -16.551  -4.587   0.000  0.00  0.00           O+0
HETATM   92  O   UNK     0     -15.196  -6.882   0.000  0.00  0.00           O+0
HETATM   93  C   UNK     0      -9.721  -0.722   0.000  0.00  0.00           C+0
HETATM   94  C   UNK     0     -14.123   0.741   0.000  0.00  0.00           C+0
HETATM   95  O   UNK     0     -14.123   2.280   0.000  0.00  0.00           O+0
HETATM   96  C   UNK     0     -15.455   3.050   0.000  0.00  0.00           C+0
HETATM   97  C   UNK     0     -16.789   2.280   0.000  0.00  0.00           C+0
HETATM   98  C   UNK     0     -16.789   0.741   0.000  0.00  0.00           C+0
HETATM   99  C   UNK     0     -15.455  -0.029   0.000  0.00  0.00           C+0
HETATM  100  C   UNK     0      -8.387   0.047   0.000  0.00  0.00           C+0
HETATM  101  O   UNK     0     -11.056   0.047   0.000  0.00  0.00           O+0
HETATM  102  C   UNK     0     -11.056   1.587   0.000  0.00  0.00           C+0
HETATM  103  C   UNK     0      -9.721   2.357   0.000  0.00  0.00           C+0
HETATM  104  C   UNK     0      -8.387   1.587   0.000  0.00  0.00           C+0
HETATM  105  C   UNK     0     -12.388   2.357   0.000  0.00  0.00           C+0
HETATM  106  O   UNK     0     -12.388   3.897   0.000  0.00  0.00           O+0
HETATM  107  O   UNK     0      -9.721   3.897   0.000  0.00  0.00           O+0
HETATM  108  O   UNK     0      -7.055   2.357   0.000  0.00  0.00           O+0
HETATM  109  O   UNK     0      -7.055  -0.722   0.000  0.00  0.00           O+0
HETATM  110  O   UNK     0     -18.124   3.050   0.000  0.00  0.00           O+0
HETATM  111  O   UNK     0     -18.124  -0.029   0.000  0.00  0.00           O+0
HETATM  112  O   UNK     0     -15.455  -1.569   0.000  0.00  0.00           O+0
HETATM  113  C   UNK     0     -15.455   4.590   0.000  0.00  0.00           C+0
HETATM  114  C   UNK     0      -2.284  -4.367   0.000  0.00  0.00           C+0
CONECT    1    2   33                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    9   12                                             
CONECT    4    3    5   14                                                  
CONECT    5    4   33                                                       
CONECT    6    7                                                            
CONECT    7    6    8   14   18                                             
CONECT    8    7    9                                                       
CONECT    9    3    8   10                                                  
CONECT   10    9                                                            
CONECT   11   12                                                            
CONECT   12    3   11   13                                                  
CONECT   13   12   35                                                       
CONECT   14    4    7   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   20                                                  
CONECT   18    7   17   25  114                                             
CONECT   19   20                                                            
CONECT   20   17   19   21   27                                             
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   81                                                       
CONECT   25   18   26                                                       
CONECT   26   25   27                                                       
CONECT   27   20   26   28                                                  
CONECT   28   23   27   29   30                                             
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30                                                            
CONECT   32   33                                                            
CONECT   33    1    5   32   34                                             
CONECT   34   33                                                            
CONECT   35   13   36   40                                                  
CONECT   36   35   37   44                                                  
CONECT   37   36   38   43                                                  
CONECT   38   37   39   42                                                  
CONECT   39   38   40   41                                                  
CONECT   40   35   39                                                       
CONECT   41   39                                                            
CONECT   42   38   45                                                       
CONECT   43   37   67                                                       
CONECT   44   36   48                                                       
CONECT   45   42   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   44   49   53                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51   54                                                  
CONECT   51   50   52   55                                                  
CONECT   52   51   53   56                                                  
CONECT   53   48   52   57                                                  
CONECT   54   50                                                            
CONECT   55   51   58                                                       
CONECT   56   52                                                            
CONECT   57   53                                                            
CONECT   58   55   59   63                                                  
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62   64                                                  
CONECT   62   61   63   65                                                  
CONECT   63   58   62   66                                                  
CONECT   64   61                                                            
CONECT   65   62                                                            
CONECT   66   63                                                            
CONECT   67   43   68   69                                                  
CONECT   68   67   72                                                       
CONECT   69   67   70   77                                                  
CONECT   70   69   71   76                                                  
CONECT   71   70   72   75                                                  
CONECT   72   68   71   73                                                  
CONECT   73   72   74                                                       
CONECT   74   73   78                                                       
CONECT   75   71                                                            
CONECT   76   70                                                            
CONECT   77   69                                                            
CONECT   78   74   79   80                                                  
CONECT   79   78                                                            
CONECT   80   78                                                            
CONECT   81   24   82   86                                                  
CONECT   82   81   83   90                                                  
CONECT   83   82   84   87                                                  
CONECT   84   83   85   89                                                  
CONECT   85   84   86   88                                                  
CONECT   86   81   85                                                       
CONECT   87   83   94                                                       
CONECT   88   85   91   92                                                  
CONECT   89   84                                                            
CONECT   90   82   93                                                       
CONECT   91   88                                                            
CONECT   92   88                                                            
CONECT   93   90  100  101                                                  
CONECT   94   87   95   99                                                  
CONECT   95   94   96                                                       
CONECT   96   95   97  113                                                  
CONECT   97   96   98  110                                                  
CONECT   98   97   99  111                                                  
CONECT   99   94   98  112                                                  
CONECT  100   93  104  109                                                  
CONECT  101   93  102                                                       
CONECT  102  101  103  105                                                  
CONECT  103  102  104  107                                                  
CONECT  104  100  103  108                                                  
CONECT  105  102  106                                                       
CONECT  106  105                                                            
CONECT  107  103                                                            
CONECT  108  104                                                            
CONECT  109  100                                                            
CONECT  110   97                                                            
CONECT  111   98                                                            
CONECT  112   99                                                            
CONECT  113   96                                                            
CONECT  114   18                                                            
MASTER        0    0    0    0    0    0    0    0  114    0  250    0
END

COMPND    HMDB0036949
HETATM    1  C1  UNL     1       5.743  -4.358   0.970  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.011  -3.212   1.857  1.00  0.00           C  
HETATM    3  O1  UNL     1       6.269  -3.344   3.082  1.00  0.00           O  
HETATM    4  O2  UNL     1       5.986  -1.932   1.332  1.00  0.00           O  
HETATM    5  C3  UNL     1       6.228  -0.761   2.048  1.00  0.00           C  
HETATM    6  C4  UNL     1       5.251  -0.482   3.112  1.00  0.00           C  
HETATM    7  O3  UNL     1       3.957  -0.189   2.715  1.00  0.00           O  
HETATM    8  C5  UNL     1       3.941   0.923   1.929  1.00  0.00           C  
HETATM    9  O4  UNL     1       4.174   0.717   0.574  1.00  0.00           O  
HETATM   10  C6  UNL     1       3.148   1.164  -0.250  1.00  0.00           C  
HETATM   11  C7  UNL     1       2.453  -0.015  -0.864  1.00  0.00           C  
HETATM   12  O5  UNL     1       2.909  -1.212  -0.213  1.00  0.00           O  
HETATM   13  C8  UNL     1       2.063  -2.032   0.478  1.00  0.00           C  
HETATM   14  C9  UNL     1       2.460  -3.270   1.160  1.00  0.00           C  
HETATM   15  O6  UNL     1       0.840  -1.691   0.529  1.00  0.00           O  
HETATM   16  C10 UNL     1       2.677  -0.231  -2.318  1.00  0.00           C  
HETATM   17  C11 UNL     1       3.918  -1.107  -2.495  1.00  0.00           C  
HETATM   18  O7  UNL     1       2.831   0.850  -3.119  1.00  0.00           O  
HETATM   19  C12 UNL     1       2.744   2.095  -2.560  1.00  0.00           C  
HETATM   20  O8  UNL     1       1.453   2.523  -2.576  1.00  0.00           O  
HETATM   21  C13 UNL     1       0.962   3.621  -3.250  1.00  0.00           C  
HETATM   22  O9  UNL     1       1.946   4.243  -3.840  1.00  0.00           O  
HETATM   23  C14 UNL     1      -0.365   4.163  -3.424  1.00  0.00           C  
HETATM   24  C15 UNL     1      -0.236   5.613  -3.829  1.00  0.00           C  
HETATM   25  C16 UNL     1       0.416   5.948  -5.098  1.00  0.00           C  
HETATM   26  C17 UNL     1       0.069   5.044  -6.222  1.00  0.00           C  
HETATM   27  C18 UNL     1       1.177   5.164  -7.270  1.00  0.00           C  
HETATM   28  C19 UNL     1      -1.213   5.541  -6.914  1.00  0.00           C  
HETATM   29  C20 UNL     1      -0.129   3.609  -5.874  1.00  0.00           C  
HETATM   30  C21 UNL     1      -1.023   3.494  -4.668  1.00  0.00           C  
HETATM   31  C22 UNL     1      -1.393   2.098  -4.408  1.00  0.00           C  
HETATM   32  C23 UNL     1      -1.104   1.047  -5.137  1.00  0.00           C  
HETATM   33  C24 UNL     1      -1.549  -0.340  -4.772  1.00  0.00           C  
HETATM   34  C25 UNL     1      -2.942  -0.337  -4.242  1.00  0.00           C  
HETATM   35  C26 UNL     1      -3.359  -1.580  -3.518  1.00  0.00           C  
HETATM   36  C27 UNL     1      -3.367  -2.668  -4.663  1.00  0.00           C  
HETATM   37  C28 UNL     1      -2.407  -2.154  -2.566  1.00  0.00           C  
HETATM   38  C29 UNL     1      -2.795  -2.482  -1.172  1.00  0.00           C  
HETATM   39  C30 UNL     1      -3.991  -1.718  -0.740  1.00  0.00           C  
HETATM   40  O10 UNL     1      -4.414  -2.253   0.512  1.00  0.00           O  
HETATM   41  C31 UNL     1      -4.618  -1.287   1.452  1.00  0.00           C  
HETATM   42  O11 UNL     1      -6.072  -1.131   1.478  1.00  0.00           O  
HETATM   43  C32 UNL     1      -6.235   0.139   2.036  1.00  0.00           C  
HETATM   44  C33 UNL     1      -7.496   0.774   1.685  1.00  0.00           C  
HETATM   45  O12 UNL     1      -8.355   0.161   0.958  1.00  0.00           O  
HETATM   46  O13 UNL     1      -7.875   2.041   2.073  1.00  0.00           O  
HETATM   47  C34 UNL     1      -6.167  -0.145   3.547  1.00  0.00           C  
HETATM   48  O14 UNL     1      -7.499  -0.309   3.950  1.00  0.00           O  
HETATM   49  C35 UNL     1      -5.362  -1.363   3.803  1.00  0.00           C  
HETATM   50  O15 UNL     1      -4.944  -1.424   5.104  1.00  0.00           O  
HETATM   51  C36 UNL     1      -5.358  -2.559   5.760  1.00  0.00           C  
HETATM   52  O16 UNL     1      -6.174  -2.229   6.848  1.00  0.00           O  
HETATM   53  C37 UNL     1      -6.943  -3.337   7.224  1.00  0.00           C  
HETATM   54  C38 UNL     1      -8.047  -3.508   6.215  1.00  0.00           C  
HETATM   55  C39 UNL     1      -6.062  -4.570   7.283  1.00  0.00           C  
HETATM   56  O17 UNL     1      -6.522  -5.427   8.258  1.00  0.00           O  
HETATM   57  C40 UNL     1      -4.619  -4.214   7.481  1.00  0.00           C  
HETATM   58  O18 UNL     1      -3.879  -5.396   7.505  1.00  0.00           O  
HETATM   59  C41 UNL     1      -4.176  -3.304   6.328  1.00  0.00           C  
HETATM   60  O19 UNL     1      -3.558  -4.101   5.374  1.00  0.00           O  
HETATM   61  C42 UNL     1      -4.119  -1.402   2.817  1.00  0.00           C  
HETATM   62  O20 UNL     1      -3.255  -0.407   3.270  1.00  0.00           O  
HETATM   63  C43 UNL     1      -2.324  -0.812   4.213  1.00  0.00           C  
HETATM   64  O21 UNL     1      -2.669  -0.121   5.445  1.00  0.00           O  
HETATM   65  C44 UNL     1      -2.472   1.246   5.182  1.00  0.00           C  
HETATM   66  C45 UNL     1      -3.294   2.026   6.162  1.00  0.00           C  
HETATM   67  O22 UNL     1      -3.092   3.405   5.930  1.00  0.00           O  
HETATM   68  C46 UNL     1      -0.997   1.585   5.321  1.00  0.00           C  
HETATM   69  O23 UNL     1      -0.627   2.382   4.250  1.00  0.00           O  
HETATM   70  C47 UNL     1      -0.312   0.201   5.201  1.00  0.00           C  
HETATM   71  O24 UNL     1       1.032   0.357   5.025  1.00  0.00           O  
HETATM   72  C48 UNL     1      -0.911  -0.401   3.942  1.00  0.00           C  
HETATM   73  O25 UNL     1      -0.127  -1.460   3.473  1.00  0.00           O  
HETATM   74  C49 UNL     1      -5.090  -2.013  -1.718  1.00  0.00           C  
HETATM   75  C50 UNL     1      -5.297  -3.517  -1.675  1.00  0.00           C  
HETATM   76  C51 UNL     1      -6.363  -1.416  -1.226  1.00  0.00           C  
HETATM   77  O26 UNL     1      -7.399  -2.082  -1.057  1.00  0.00           O  
HETATM   78  C52 UNL     1      -4.793  -1.526  -3.108  1.00  0.00           C  
HETATM   79  C53 UNL     1      -5.450  -0.174  -3.287  1.00  0.00           C  
HETATM   80  C54 UNL     1      -4.581   0.943  -2.797  1.00  0.00           C  
HETATM   81  C55 UNL     1      -3.372   1.002  -3.674  1.00  0.00           C  
HETATM   82  C56 UNL     1      -3.871   1.837  -4.886  1.00  0.00           C  
HETATM   83  C57 UNL     1      -2.205   1.793  -3.149  1.00  0.00           C  
HETATM   84  C58 UNL     1      -1.383   1.108  -2.119  1.00  0.00           C  
HETATM   85  C59 UNL     1      -2.553   3.127  -2.596  1.00  0.00           C  
HETATM   86  C60 UNL     1      -1.382   4.041  -2.350  1.00  0.00           C  
HETATM   87  O27 UNL     1      -0.849   3.995  -1.073  1.00  0.00           O  
HETATM   88  C61 UNL     1       3.590   2.119  -1.308  1.00  0.00           C  
HETATM   89  O28 UNL     1       4.843   1.658  -1.780  1.00  0.00           O  
HETATM   90  C62 UNL     1       5.800   2.608  -1.929  1.00  0.00           C  
HETATM   91  O29 UNL     1       6.176   2.590  -3.273  1.00  0.00           O  
HETATM   92  C63 UNL     1       7.278   1.924  -3.650  1.00  0.00           C  
HETATM   93  C64 UNL     1       8.489   2.800  -3.931  1.00  0.00           C  
HETATM   94  C65 UNL     1       7.659   0.687  -2.911  1.00  0.00           C  
HETATM   95  O30 UNL     1       7.128  -0.472  -3.442  1.00  0.00           O  
HETATM   96  C66 UNL     1       8.003  -1.401  -3.929  1.00  0.00           C  
HETATM   97  O31 UNL     1       7.734  -1.509  -5.320  1.00  0.00           O  
HETATM   98  C67 UNL     1       8.656  -2.370  -5.917  1.00  0.00           C  
HETATM   99  C68 UNL     1       8.220  -3.773  -5.548  1.00  0.00           C  
HETATM  100  O32 UNL     1       6.852  -3.906  -5.746  1.00  0.00           O  
HETATM  101  C69 UNL     1       8.435  -3.876  -4.037  1.00  0.00           C  
HETATM  102  O33 UNL     1       7.877  -5.091  -3.616  1.00  0.00           O  
HETATM  103  C70 UNL     1       7.701  -2.771  -3.346  1.00  0.00           C  
HETATM  104  O34 UNL     1       6.336  -3.013  -3.533  1.00  0.00           O  
HETATM  105  C71 UNL     1       7.456   0.830  -1.445  1.00  0.00           C  
HETATM  106  O35 UNL     1       8.619   0.600  -0.702  1.00  0.00           O  
HETATM  107  C72 UNL     1       7.040   2.254  -1.154  1.00  0.00           C  
HETATM  108  O36 UNL     1       6.954   2.545   0.187  1.00  0.00           O  
HETATM  109  C73 UNL     1       4.612   2.121   2.512  1.00  0.00           C  
HETATM  110  O37 UNL     1       3.759   2.758   3.457  1.00  0.00           O  
HETATM  111  C74 UNL     1       5.874   1.829   3.257  1.00  0.00           C  
HETATM  112  O38 UNL     1       6.223   2.903   4.088  1.00  0.00           O  
HETATM  113  C75 UNL     1       5.666   0.580   4.115  1.00  0.00           C  
HETATM  114  O39 UNL     1       6.821   0.232   4.784  1.00  0.00           O  
HETATM  115  H1  UNL     1       6.689  -4.896   0.709  1.00  0.00           H  
HETATM  116  H2  UNL     1       5.078  -5.073   1.485  1.00  0.00           H  
HETATM  117  H3  UNL     1       5.272  -4.059   0.021  1.00  0.00           H  
HETATM  118  H4  UNL     1       7.231  -0.921   2.551  1.00  0.00           H  
HETATM  119  H5  UNL     1       6.412   0.108   1.373  1.00  0.00           H  
HETATM  120  H6  UNL     1       5.209  -1.435   3.751  1.00  0.00           H  
HETATM  121  H7  UNL     1       2.825   1.263   1.909  1.00  0.00           H  
HETATM  122  H8  UNL     1       2.358   1.689   0.363  1.00  0.00           H  
HETATM  123  H9  UNL     1       1.349   0.016  -0.621  1.00  0.00           H  
HETATM  124  H10 UNL     1       1.568  -3.848   1.506  1.00  0.00           H  
HETATM  125  H11 UNL     1       3.114  -3.057   2.008  1.00  0.00           H  
HETATM  126  H12 UNL     1       2.943  -3.959   0.417  1.00  0.00           H  
HETATM  127  H13 UNL     1       1.824  -0.896  -2.660  1.00  0.00           H  
HETATM  128  H14 UNL     1       4.591  -1.067  -1.624  1.00  0.00           H  
HETATM  129  H15 UNL     1       3.652  -2.167  -2.684  1.00  0.00           H  
HETATM  130  H16 UNL     1       4.476  -0.749  -3.402  1.00  0.00           H  
HETATM  131  H17 UNL     1       3.323   2.782  -3.259  1.00  0.00           H  
HETATM  132  H18 UNL     1      -1.288   6.015  -3.823  1.00  0.00           H  
HETATM  133  H19 UNL     1       0.233   6.156  -2.953  1.00  0.00           H  
HETATM  134  H20 UNL     1       1.522   6.080  -5.035  1.00  0.00           H  
HETATM  135  H21 UNL     1       0.012   6.968  -5.397  1.00  0.00           H  
HETATM  136  H22 UNL     1       2.130   4.823  -6.827  1.00  0.00           H  
HETATM  137  H23 UNL     1       1.279   6.241  -7.521  1.00  0.00           H  
HETATM  138  H24 UNL     1       0.869   4.615  -8.163  1.00  0.00           H  
HETATM  139  H25 UNL     1      -2.067   5.601  -6.223  1.00  0.00           H  
HETATM  140  H26 UNL     1      -1.414   4.923  -7.817  1.00  0.00           H  
HETATM  141  H27 UNL     1      -1.056   6.587  -7.269  1.00  0.00           H  
HETATM  142  H28 UNL     1       0.794   3.006  -5.807  1.00  0.00           H  
HETATM  143  H29 UNL     1      -0.718   3.134  -6.716  1.00  0.00           H  
HETATM  144  H30 UNL     1      -1.875   4.177  -4.857  1.00  0.00           H  
HETATM  145  H31 UNL     1      -0.515   1.222  -6.043  1.00  0.00           H  
HETATM  146  H32 UNL     1      -0.777  -0.842  -4.221  1.00  0.00           H  
HETATM  147  H33 UNL     1      -1.516  -0.868  -5.794  1.00  0.00           H  
HETATM  148  H34 UNL     1      -3.575  -0.413  -5.211  1.00  0.00           H  
HETATM  149  H35 UNL     1      -3.199  -3.671  -4.208  1.00  0.00           H  
HETATM  150  H36 UNL     1      -2.544  -2.509  -5.348  1.00  0.00           H  
HETATM  151  H37 UNL     1      -4.326  -2.612  -5.194  1.00  0.00           H  
HETATM  152  H38 UNL     1      -2.017  -3.202  -2.936  1.00  0.00           H  
HETATM  153  H39 UNL     1      -1.417  -1.635  -2.516  1.00  0.00           H  
HETATM  154  H40 UNL     1      -1.910  -2.252  -0.497  1.00  0.00           H  
HETATM  155  H41 UNL     1      -3.010  -3.590  -1.041  1.00  0.00           H  
HETATM  156  H42 UNL     1      -3.850  -0.664  -0.537  1.00  0.00           H  
HETATM  157  H43 UNL     1      -4.330  -0.310   1.004  1.00  0.00           H  
HETATM  158  H44 UNL     1      -5.400   0.794   1.725  1.00  0.00           H  
HETATM  159  H45 UNL     1      -8.854   2.263   2.167  1.00  0.00           H  
HETATM  160  H46 UNL     1      -5.800   0.778   4.021  1.00  0.00           H  
HETATM  161  H47 UNL     1      -8.003  -0.885   3.314  1.00  0.00           H  
HETATM  162  H48 UNL     1      -5.962  -2.258   3.573  1.00  0.00           H  
HETATM  163  H49 UNL     1      -5.943  -3.224   5.089  1.00  0.00           H  
HETATM  164  H50 UNL     1      -7.326  -3.133   8.241  1.00  0.00           H  
HETATM  165  H51 UNL     1      -7.979  -4.549   5.835  1.00  0.00           H  
HETATM  166  H52 UNL     1      -7.906  -2.810   5.348  1.00  0.00           H  
HETATM  167  H53 UNL     1      -9.066  -3.412   6.651  1.00  0.00           H  
HETATM  168  H54 UNL     1      -6.127  -5.135   6.315  1.00  0.00           H  
HETATM  169  H55 UNL     1      -5.959  -6.258   8.220  1.00  0.00           H  
HETATM  170  H56 UNL     1      -4.437  -3.716   8.461  1.00  0.00           H  
HETATM  171  H57 UNL     1      -2.896  -5.241   7.494  1.00  0.00           H  
HETATM  172  H58 UNL     1      -3.461  -2.572   6.770  1.00  0.00           H  
HETATM  173  H59 UNL     1      -3.676  -5.049   5.618  1.00  0.00           H  
HETATM  174  H60 UNL     1      -3.713  -2.363   3.089  1.00  0.00           H  
HETATM  175  H61 UNL     1      -2.363  -1.855   4.502  1.00  0.00           H  
HETATM  176  H62 UNL     1      -2.784   1.524   4.160  1.00  0.00           H  
HETATM  177  H63 UNL     1      -3.059   1.827   7.220  1.00  0.00           H  
HETATM  178  H64 UNL     1      -4.398   1.841   5.991  1.00  0.00           H  
HETATM  179  H65 UNL     1      -3.665   3.713   5.160  1.00  0.00           H  
HETATM  180  H66 UNL     1      -0.737   2.092   6.247  1.00  0.00           H  
HETATM  181  H67 UNL     1      -1.049   3.264   4.277  1.00  0.00           H  
HETATM  182  H68 UNL     1      -0.628  -0.381   6.065  1.00  0.00           H  
HETATM  183  H69 UNL     1       1.170   0.932   4.233  1.00  0.00           H  
HETATM  184  H70 UNL     1      -0.837   0.378   3.155  1.00  0.00           H  
HETATM  185  H71 UNL     1       0.784  -1.363   3.874  1.00  0.00           H  
HETATM  186  H72 UNL     1      -4.889  -4.033  -2.568  1.00  0.00           H  
HETATM  187  H73 UNL     1      -6.406  -3.778  -1.692  1.00  0.00           H  
HETATM  188  H74 UNL     1      -4.957  -3.977  -0.712  1.00  0.00           H  
HETATM  189  H75 UNL     1      -6.485  -0.354  -0.978  1.00  0.00           H  
HETATM  190  H76 UNL     1      -5.441  -2.163  -3.768  1.00  0.00           H  
HETATM  191  H77 UNL     1      -6.482  -0.170  -2.933  1.00  0.00           H  
HETATM  192  H78 UNL     1      -5.570   0.003  -4.407  1.00  0.00           H  
HETATM  193  H79 UNL     1      -5.212   1.888  -3.036  1.00  0.00           H  
HETATM  194  H80 UNL     1      -4.441   1.033  -1.737  1.00  0.00           H  
HETATM  195  H81 UNL     1      -3.077   2.258  -5.480  1.00  0.00           H  
HETATM  196  H82 UNL     1      -4.655   2.552  -4.583  1.00  0.00           H  
HETATM  197  H83 UNL     1      -4.393   1.132  -5.592  1.00  0.00           H  
HETATM  198  H84 UNL     1      -1.944   0.421  -1.460  1.00  0.00           H  
HETATM  199  H85 UNL     1      -0.952   1.832  -1.367  1.00  0.00           H  
HETATM  200  H86 UNL     1      -0.490   0.574  -2.471  1.00  0.00           H  
HETATM  201  H87 UNL     1      -3.362   3.644  -3.141  1.00  0.00           H  
HETATM  202  H88 UNL     1      -2.976   2.944  -1.568  1.00  0.00           H  
HETATM  203  H89 UNL     1      -1.899   5.076  -2.313  1.00  0.00           H  
HETATM  204  H90 UNL     1      -1.640   4.003  -0.445  1.00  0.00           H  
HETATM  205  H91 UNL     1       3.739   3.169  -1.012  1.00  0.00           H  
HETATM  206  H92 UNL     1       5.476   3.621  -1.615  1.00  0.00           H  
HETATM  207  H93 UNL     1       7.018   1.521  -4.709  1.00  0.00           H  
HETATM  208  H94 UNL     1       9.319   2.393  -3.307  1.00  0.00           H  
HETATM  209  H95 UNL     1       8.802   2.657  -5.003  1.00  0.00           H  
HETATM  210  H96 UNL     1       8.356   3.848  -3.672  1.00  0.00           H  
HETATM  211  H97 UNL     1       8.785   0.563  -3.042  1.00  0.00           H  
HETATM  212  H98 UNL     1       9.063  -1.145  -3.864  1.00  0.00           H  
HETATM  213  H99 UNL     1       8.627  -2.224  -6.994  1.00  0.00           H  
HETATM  214  HA0 UNL     1       9.667  -2.201  -5.493  1.00  0.00           H  
HETATM  215  HA1 UNL     1       8.794  -4.540  -6.062  1.00  0.00           H  
HETATM  216  HA2 UNL     1       6.637  -3.242  -6.484  1.00  0.00           H  
HETATM  217  HA3 UNL     1       9.490  -3.849  -3.761  1.00  0.00           H  
HETATM  218  HA4 UNL     1       6.874  -5.016  -3.650  1.00  0.00           H  
HETATM  219  HA5 UNL     1       7.913  -2.812  -2.264  1.00  0.00           H  
HETATM  220  HA6 UNL     1       5.961  -2.418  -4.211  1.00  0.00           H  
HETATM  221  HA7 UNL     1       6.626   0.195  -1.050  1.00  0.00           H  
HETATM  222  HA8 UNL     1       8.731  -0.370  -0.586  1.00  0.00           H  
HETATM  223  HA9 UNL     1       7.904   2.888  -1.525  1.00  0.00           H  
HETATM  224  HB0 UNL     1       6.668   3.469   0.300  1.00  0.00           H  
HETATM  225  HB1 UNL     1       4.794   2.928   1.764  1.00  0.00           H  
HETATM  226  HB2 UNL     1       4.179   2.784   4.328  1.00  0.00           H  
HETATM  227  HB3 UNL     1       6.762   1.587   2.640  1.00  0.00           H  
HETATM  228  HB4 UNL     1       6.698   3.608   3.534  1.00  0.00           H  
HETATM  229  HB5 UNL     1       4.856   0.706   4.851  1.00  0.00           H  
HETATM  230  HB6 UNL     1       7.285   1.025   5.144  1.00  0.00           H  
CONECT    1    2  115  116  117
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6  118  119
CONECT    6    7  113  120
CONECT    7    8
CONECT    8    9  109  121
CONECT    9   10
CONECT   10   11   88  122
CONECT   11   12   16  123
CONECT   12   13
CONECT   13   14   15   15
CONECT   14  124  125  126
CONECT   16   17   18  127
CONECT   17  128  129  130
CONECT   18   19
CONECT   19   20   88  131
CONECT   20   21
CONECT   21   22   22   23
CONECT   23   24   30   86
CONECT   24   25  132  133
CONECT   25   26  134  135
CONECT   26   27   28   29
CONECT   27  136  137  138
CONECT   28  139  140  141
CONECT   29   30  142  143
CONECT   30   31  144
CONECT   31   32   32   83
CONECT   32   33  145
CONECT   33   34  146  147
CONECT   34   35   81  148
CONECT   35   36   37   78
CONECT   36  149  150  151
CONECT   37   38  152  153
CONECT   38   39  154  155
CONECT   39   40   74  156
CONECT   40   41
CONECT   41   42   61  157
CONECT   42   43
CONECT   43   44   47  158
CONECT   44   45   45   46
CONECT   46  159
CONECT   47   48   49  160
CONECT   48  161
CONECT   49   50   61  162
CONECT   50   51
CONECT   51   52   59  163
CONECT   52   53
CONECT   53   54   55  164
CONECT   54  165  166  167
CONECT   55   56   57  168
CONECT   56  169
CONECT   57   58   59  170
CONECT   58  171
CONECT   59   60  172
CONECT   60  173
CONECT   61   62  174
CONECT   62   63
CONECT   63   64   72  175
CONECT   64   65
CONECT   65   66   68  176
CONECT   66   67  177  178
CONECT   67  179
CONECT   68   69   70  180
CONECT   69  181
CONECT   70   71   72  182
CONECT   71  183
CONECT   72   73  184
CONECT   73  185
CONECT   74   75   76   78
CONECT   75  186  187  188
CONECT   76   77   77  189
CONECT   78   79  190
CONECT   79   80  191  192
CONECT   80   81  193  194
CONECT   81   82   83
CONECT   82  195  196  197
CONECT   83   84   85
CONECT   84  198  199  200
CONECT   85   86  201  202
CONECT   86   87  203
CONECT   87  204
CONECT   88   89  205
CONECT   89   90
CONECT   90   91  107  206
CONECT   91   92
CONECT   92   93   94  207
CONECT   93  208  209  210
CONECT   94   95  105  211
CONECT   95   96
CONECT   96   97  103  212
CONECT   97   98
CONECT   98   99  213  214
CONECT   99  100  101  215
CONECT  100  216
CONECT  101  102  103  217
CONECT  102  218
CONECT  103  104  219
CONECT  104  220
CONECT  105  106  107  221
CONECT  106  222
CONECT  107  108  223
CONECT  108  224
CONECT  109  110  111  225
CONECT  110  226
CONECT  111  112  113  227
CONECT  112  228
CONECT  113  114  229
CONECT  114  230
END

HMDB0036949
     RDKit          3D
Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[6-acet...
230241  0  0  0  0  0  0  0  0999 V2000
    5.7428   -4.3582    0.9699 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0111   -3.2119    1.8568 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2693   -3.3435    3.0823 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9862   -1.9323    1.3318 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2280   -0.7609    2.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2510   -0.4820    3.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9572   -0.1894    2.7151 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9414    0.9229    1.9289 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1744    0.7171    0.5735 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1485    1.1637   -0.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4528   -0.0150   -0.8640 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9090   -1.2120   -0.2134 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0630   -2.0316    0.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4600   -3.2699    1.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4902    0.5736   -2.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3624    3.6442   -3.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9764    2.9445   -1.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8989    5.0759   -2.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6396    4.0027   -0.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7391    3.1695   -1.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4761    3.6207   -1.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0175    1.5214   -4.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3193    2.3931   -3.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8024    2.6569   -5.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3564    3.8479   -3.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7851    0.5626   -3.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0632   -1.1452   -3.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6270   -2.2242   -6.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6672   -2.2010   -5.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7939   -4.5404   -6.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6370   -3.2424   -6.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4902   -3.8487   -3.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8744   -5.0162   -3.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9129   -2.8123   -2.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9608   -2.4175   -4.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6259    0.1946   -1.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7311   -0.3695   -0.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9036    2.8885   -1.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6681    3.4691    0.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7943    2.9280    1.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1785    2.7844    4.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7617    1.5874    2.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6979    3.6082    3.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8556    0.7058    4.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2850    1.0252    5.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value

Source

Quillaate 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[6-acetyl-glucosyl-(1->3)-[xylosyl-(1->4)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester

Generator

6-{[8a-({[5-(acetyloxy)-4-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-3-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}carbonyl)-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylate

HMDB

Chemical Formula

C₇₅H₁₁₆O₃₉

Average Molecular Weight

1641.7001

Monoisotopic Molecular Weight

1640.70937397

IUPAC Name

Traditional Name

6-{[8a-({[5-(acetyloxy)-4-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-3-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}carbonyl)-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylic acid

CAS Registry Number

299184-61-5

SMILES

CC1OC(OC2C(O)C(OC(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(C)CCC6(C(O)CC54C)C(=O)OC4OC(C)C(OC(C)=O)C(OC5OC(COC(C)=O)C(O)C(O)C5O)C4OC4OC(C)C(OC5OCC(O)C(O)C5O)C(O)C4O)C3(C)C=O)C2OC2OC(CO)C(O)C(O)C2O)C(O)=O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C75H116O39/c1-26-40(82)44(86)49(91)63(101-26)109-56-53(95)57(61(96)97)110-68(59(56)112-65-50(92)45(87)42(84)34(22-76)105-65)107-39-15-16-71(8)36(72(39,9)25-77)14-17-73(10)37(71)13-12-31-32-20-70(6,7)18-19-75(32,38(81)21-74(31,73)11)69(98)114-67-60(113-64-52(94)47(89)54(27(2)102-64)108-62-48(90)41(83)33(80)23-100-62)58(55(28(3)103-67)104-30(5)79)111-66-51(93)46(88)43(85)35(106-66)24-99-29(4)78/h12,25-28,32-60,62-68,76,80-95H,13-24H2,1-11H3,(H,96,97)

InChI Key

YZXHDUJUOVKVIS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Triterpene saponins

Alternative Parents

Substituents

Triterpene saponin
Triterpenoid
Oligosaccharide
Steroid
Fatty acyl glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Tetracarboxylic acid or derivatives
Glycosyl compound
O-glycosyl compound
Beta-hydroxy acid
Fatty acyl
Pyran
Oxane
Hydroxy acid
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Organoheterocyclic compound
Carboxylic acid derivative
Polyol
Carboxylic acid
Acetal
Oxacycle
Aldehyde
Alcohol
Organooxygen compound
Organic oxygen compound
Primary alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0036949)

Cellular substructure

Organ

Liver (HMDB: HMDB0036949)
Kidney (HMDB: HMDB0036949)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0036949)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036949)

Source

Endogenous

Endogenous (HMDB: HMDB0036949)

Animal

Animal (HMDB: HMDB0036949)

Exogenous

Food

Food (HMDB: HMDB0036949)

Exogenous (HMDB: HMDB0036949)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0036949)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0036949)

Lipid metabolism pathway (HMDB: HMDB0036949)

Cellular process

Cell signaling (HMDB: HMDB0036949)

Biochemical process

Lipid transport (HMDB: HMDB0036949)

Role

Biological role

Energy source (HMDB: HMDB0036949)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036949)

Physical Properties

State

Solid

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	2.86 g/L	ALOGPS
logP	0.47	ALOGPS
logP	-3.5	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	3.32	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	36	ChemAxon
Hydrogen Donor Count	18	ChemAxon
Polar Surface Area	597.17 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	370.42 m³·mol⁻¹	ChemAxon
Polarizability	167.3 Å³	ChemAxon
Number of Rings	12	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	394.544	30932474
DeepCCS	[M-H]-	392.82	30932474
DeepCCS	[M-2H]-	426.851	30932474
DeepCCS	[M+Na]+	400.803	30932474

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. Predicted by Afia on May 17, 2022.	4.81 minutes	32390414
Predicted by Siyang on May 30, 2022	20.5888 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	5.23 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	350.9 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	4329.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	167.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	195.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	235.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	202.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	572.9 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	877.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	861.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1412.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	792.4 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	2246.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	562.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	503.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	382.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	492.1 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	102.0 seconds	40023050

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[6-acetyl-glucosyl-(1->3)-[xylosyl-(1->4)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester 10V, Positive-QTOF	splash10-00di-0302916013-3bbf3e40f27cd28a6d92	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[6-acetyl-glucosyl-(1->3)-[xylosyl-(1->4)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester 20V, Positive-QTOF	splash10-0fft-1637903043-ade7b63cadb9391ed727	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[6-acetyl-glucosyl-(1->3)-[xylosyl-(1->4)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester 40V, Positive-QTOF	splash10-0fmj-2936603032-418195c0f8fd054bffb9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[6-acetyl-glucosyl-(1->3)-[xylosyl-(1->4)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester 10V, Negative-QTOF	splash10-05i1-4932687005-3bbdbfe42600fe9dd2ca	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[6-acetyl-glucosyl-(1->3)-[xylosyl-(1->4)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester 20V, Negative-QTOF	splash10-076s-5933325002-ea7d0fdff2254ca14bbd	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[6-acetyl-glucosyl-(1->3)-[xylosyl-(1->4)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester 40V, Negative-QTOF	splash10-06tb-5931000000-66c7ffbc1b4a6c84515b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[6-acetyl-glucosyl-(1->3)-[xylosyl-(1->4)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester 10V, Positive-QTOF	splash10-009y-0523859000-c422b466f40935180a28	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[6-acetyl-glucosyl-(1->3)-[xylosyl-(1->4)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester 20V, Positive-QTOF	splash10-03ed-0918402000-0a870e0942468560aa94	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[6-acetyl-glucosyl-(1->3)-[xylosyl-(1->4)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester 40V, Positive-QTOF	splash10-0006-7702479452-62812d88d3ae815671d8	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[6-acetyl-glucosyl-(1->3)-[xylosyl-(1->4)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester 10V, Negative-QTOF	splash10-002r-0100139001-b395b895d6f8fddcd9e1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[6-acetyl-glucosyl-(1->3)-[xylosyl-(1->4)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester 20V, Negative-QTOF	splash10-0cg0-5200293000-677303556e56670b7e93	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[6-acetyl-glucosyl-(1->3)-[xylosyl-(1->4)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester 40V, Negative-QTOF	splash10-052r-7142972000-f9037713f694755c9225	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details

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

FDB015919

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752106

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[6-acetyl-glucosyl-(1->3)-[xylosyl-(1->4)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester (HMDB0036949)

MOL for HMDB0036949 (Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[6-acetyl-glucosyl-(1->3)-[xylosyl-(1->4)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)

3D MOL for HMDB0036949 (Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[6-acetyl-glucosyl-(1->3)-[xylosyl-(1->4)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)

3D SDF for HMDB0036949 (Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[6-acetyl-glucosyl-(1->3)-[xylosyl-(1->4)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)

3D-SDF for HMDB0036949 (Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[6-acetyl-glucosyl-(1->3)-[xylosyl-(1->4)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)

PDB for HMDB0036949 (Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[6-acetyl-glucosyl-(1->3)-[xylosyl-(1->4)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)

3D PDB for HMDB0036949 (Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[6-acetyl-glucosyl-(1->3)-[xylosyl-(1->4)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)

SMILES for HMDB0036949 (Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[6-acetyl-glucosyl-(1->3)-[xylosyl-(1->4)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)

INCHI for HMDB0036949 (Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[6-acetyl-glucosyl-(1->3)-[xylosyl-(1->4)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)

Structure for HMDB0036949 (Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[6-acetyl-glucosyl-(1->3)-[xylosyl-(1->4)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)

3D Structure for HMDB0036949 (Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[6-acetyl-glucosyl-(1->3)-[xylosyl-(1->4)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

MS/MS Spectra

NMR Spectra