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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:22:28 UTC

Update Date

2022-03-07 02:54:08 UTC

HMDB ID

HMDB0034520

Secondary Accession Numbers

HMDB34520

Metabolite Identification

Common Name

Gypsogenin 3-O-b-D-glucuronide

Description

Gypsogenin 3-O-b-D-glucuronide 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 Gypsogenin 3-O-b-D-glucuronide.

Structure

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

  Mrv0541 02241211592D          

 46 51  0  0  0  0            999 V2000
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 44 45  1  0  0  0  0
M  END

HMDB0034520
     RDKit          3D
Gypsogenin 3-O-b-D-glucuronide
100105  0  0  0  0  0  0  0  0999 V2000
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 37 87  1  0
 37 88  1  0
 38 89  1  0
 40 90  1  0
 41 91  1  0
 41 92  1  0
 42 93  1  0
 42 94  1  0
 44 95  1  0
 44 96  1  0
 44 97  1  0
 45 98  1  0
 46 99  1  0
 46100  1  0
M  END

  Mrv0541 02241211592D          

 46 51  0  0  0  0            999 V2000
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  1  2  1  0  0  0  0
  1 32  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
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  6  7  1  0  0  0  0
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 23 24  1  0  0  0  0
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 27 28  1  0  0  0  0
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 31 32  1  0  0  0  0
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 41 42  1  0  0  0  0
 43 44  2  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0034520

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6O)C(O)=O)C(C)(C=O)C5CCC34C)C2C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H54O10/c1-31(2)13-15-36(30(43)44)16-14-34(5)19(20(36)17-31)7-8-22-32(3)11-10-23(33(4,18-37)21(32)9-12-35(22,34)6)45-29-26(40)24(38)25(39)27(46-29)28(41)42/h7,18,20-27,29,38-40H,8-17H2,1-6H3,(H,41,42)(H,43,44)

> <INCHI_KEY>
NUSHOJSYOLRGAX-UHFFFAOYSA-N

> <FORMULA>
C36H54O10

> <MOLECULAR_WEIGHT>
646.808

> <EXACT_MASS>
646.371697948

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
71.08422769218988

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[(8a-carboxy-4-formyl-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]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
4.25

> <JCHEM_LOGP>
4.177348672333332

> <ALOGPS_LOGS>
-4.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.765504211473255

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4231530809617134

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6864996532683465

> <JCHEM_POLAR_SURFACE_AREA>
170.82

> <JCHEM_REFRACTIVITY>
166.69700000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[(8a-carboxy-4-formyl-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]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034520
     RDKit          3D
Gypsogenin 3-O-b-D-glucuronide
100105  0  0  0  0  0  0  0  0999 V2000
   -7.8942   -1.2712   -1.8025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5106   -0.6080   -1.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7828   -1.0425   -2.9405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7349    0.8508   -1.7325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8074    1.7379   -1.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5119    1.1889    0.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8152    1.0653    1.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3319    1.6068    1.5978 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2396    1.8060   -0.5539 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9227   -1.0679   -0.8786 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8525   -1.1167   -0.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3498   -1.8960    1.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9482   -0.5452    1.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4012   -2.1071   -0.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6949   -1.3673    0.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  6 10  1  0
 10 11  1  0
 11 12  1  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  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 26 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 22 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 36 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 14 45  1  0
 45 46  1  0
 46  2  1  0
 45  6  1  0
 43 12  1  0
 43 17  1  0
 40 18  1  0
 34 24  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  3 50  1  0
  3 51  1  0
  3 52  1  0
  4 53  1  0
  4 54  1  0
  5 55  1  0
  5 56  1  0
  9 57  1  0
 10 58  1  0
 10 59  1  0
 11 60  1  0
 11 61  1  0
 13 62  1  0
 13 63  1  0
 13 64  1  0
 15 65  1  0
 16 66  1  0
 16 67  1  0
 17 68  1  0
 19 69  1  0
 19 70  1  0
 19 71  1  0
 20 72  1  0
 20 73  1  0
 21 74  1  0
 21 75  1  0
 22 76  1  0
 24 77  1  0
 26 78  1  0
 29 79  1  0
 30 80  1  0
 31 81  1  0
 32 82  1  0
 33 83  1  0
 34 84  1  0
 35 85  1  0
 37 86  1  0
 37 87  1  0
 37 88  1  0
 38 89  1  0
 40 90  1  0
 41 91  1  0
 41 92  1  0
 42 93  1  0
 42 94  1  0
 44 95  1  0
 44 96  1  0
 44 97  1  0
 45 98  1  0
 46 99  1  0
 46100  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       2.668  -2.900   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.333  -3.670   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.001  -2.900   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.333  -3.670   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.343  -4.851   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.001   0.180   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.001  -1.360   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.333  -0.590   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.668  -1.360   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.668  -2.900   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -4.000  -3.670   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -5.335  -2.900   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.670  -3.670   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -6.670  -5.210   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -2.324  -4.851   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -3.841  -4.582   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -5.335  -1.360   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -6.670  -0.590   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.670   0.950   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -5.335   1.720   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -9.336  -0.590   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -8.002  -1.360   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -8.002  -2.900   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -9.336  -3.670   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -8.002   1.720   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       5.335   3.260   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.335   1.720   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.000   0.950   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.668   1.720   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.333   0.950   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.333  -0.590   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.668  -1.360   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.002   3.260   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.002   1.720   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.670   0.950   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.670  -0.590   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.335  -1.360   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.000  -0.590   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.000  -2.130   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.658   5.210   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.670   4.030   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.679   5.210   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       8.002  -1.360   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       8.002   0.180   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       9.336   0.950   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       3.756  -2.449   0.000  0.00  0.00           C+0
CONECT    1    2   32                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3    5   10   15                                             
CONECT    5    4                                                            
CONECT    6    7                                                            
CONECT    7    3    6    8   31                                             
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    4    9   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14   23                                                  
CONECT   14   13                                                            
CONECT   15    4   16                                                       
CONECT   16   15                                                            
CONECT   17   12   18                                                       
CONECT   18   17   19   22                                                  
CONECT   19   18   20   25                                                  
CONECT   20   19                                                            
CONECT   21   22                                                            
CONECT   22   18   21   23                                                  
CONECT   23   13   22   24                                                  
CONECT   24   23                                                            
CONECT   25   19                                                            
CONECT   26   27   41                                                       
CONECT   27   26   28   35                                                  
CONECT   28   27   29   38                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31    7   30   32                                                  
CONECT   32    1   31   38   46                                             
CONECT   33   34   41                                                       
CONECT   34   33   35                                                       
CONECT   35   27   34   36   44                                             
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   28   32   37   39                                             
CONECT   39   38                                                            
CONECT   40   41                                                            
CONECT   41   26   33   40   42                                             
CONECT   42   41                                                            
CONECT   43   44                                                            
CONECT   44   35   43   45                                                  
CONECT   45   44                                                            
CONECT   46   32                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  102    0
END

COMPND    HMDB0034520
HETATM    1  C1  UNL     1      -7.894  -1.271  -1.802  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.511  -0.608  -1.659  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.783  -1.043  -2.941  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.735   0.851  -1.732  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.807   1.738  -1.000  1.00  0.00           C  
HETATM    6  C6  UNL     1      -5.512   1.189   0.362  1.00  0.00           C  
HETATM    7  C7  UNL     1      -6.815   1.065   1.100  1.00  0.00           C  
HETATM    8  O1  UNL     1      -7.841   1.551   0.630  1.00  0.00           O  
HETATM    9  O2  UNL     1      -6.825   0.403   2.301  1.00  0.00           O  
HETATM   10  C8  UNL     1      -4.629   2.156   1.143  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.332   1.607   1.598  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.639   0.831   0.524  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.240   1.806  -0.554  1.00  0.00           C  
HETATM   14  C12 UNL     1      -3.543  -0.196  -0.089  1.00  0.00           C  
HETATM   15  C13 UNL     1      -2.923  -1.068  -0.879  1.00  0.00           C  
HETATM   16  C14 UNL     1      -1.467  -1.067  -1.156  1.00  0.00           C  
HETATM   17  C15 UNL     1      -0.637  -0.321  -0.176  1.00  0.00           C  
HETATM   18  C16 UNL     1       0.714  -0.930   0.116  1.00  0.00           C  
HETATM   19  C17 UNL     1       0.706  -2.264   0.744  1.00  0.00           C  
HETATM   20  C18 UNL     1       1.405  -1.044  -1.246  1.00  0.00           C  
HETATM   21  C19 UNL     1       2.830  -1.411  -1.165  1.00  0.00           C  
HETATM   22  C20 UNL     1       3.645  -0.768  -0.113  1.00  0.00           C  
HETATM   23  O3  UNL     1       4.563   0.123  -0.722  1.00  0.00           O  
HETATM   24  C21 UNL     1       5.872  -0.265  -0.584  1.00  0.00           C  
HETATM   25  O4  UNL     1       6.586   0.746   0.021  1.00  0.00           O  
HETATM   26  C22 UNL     1       7.941   0.527   0.087  1.00  0.00           C  
HETATM   27  C23 UNL     1       8.552   1.737   0.731  1.00  0.00           C  
HETATM   28  O5  UNL     1       9.797   1.798   0.914  1.00  0.00           O  
HETATM   29  O6  UNL     1       7.791   2.820   1.144  1.00  0.00           O  
HETATM   30  C24 UNL     1       8.473   0.517  -1.346  1.00  0.00           C  
HETATM   31  O7  UNL     1       9.845   0.536  -1.397  1.00  0.00           O  
HETATM   32  C25 UNL     1       7.895  -0.749  -1.985  1.00  0.00           C  
HETATM   33  O8  UNL     1       8.338  -1.825  -1.219  1.00  0.00           O  
HETATM   34  C26 UNL     1       6.404  -0.604  -1.961  1.00  0.00           C  
HETATM   35  O9  UNL     1       6.027   0.324  -2.918  1.00  0.00           O  
HETATM   36  C27 UNL     1       2.939  -0.130   1.015  1.00  0.00           C  
HETATM   37  C28 UNL     1       3.613   1.230   1.278  1.00  0.00           C  
HETATM   38  C29 UNL     1       3.139  -0.885   2.305  1.00  0.00           C  
HETATM   39  O10 UNL     1       3.753  -1.924   2.380  1.00  0.00           O  
HETATM   40  C30 UNL     1       1.498   0.132   0.850  1.00  0.00           C  
HETATM   41  C31 UNL     1       0.810   0.458   2.133  1.00  0.00           C  
HETATM   42  C32 UNL     1      -0.596   1.003   1.914  1.00  0.00           C  
HETATM   43  C33 UNL     1      -1.411   0.080   1.048  1.00  0.00           C  
HETATM   44  C34 UNL     1      -1.857  -1.069   1.887  1.00  0.00           C  
HETATM   45  C35 UNL     1      -4.948  -0.177   0.270  1.00  0.00           C  
HETATM   46  C36 UNL     1      -5.852  -1.117  -0.437  1.00  0.00           C  
HETATM   47  H1  UNL     1      -8.638  -0.712  -1.197  1.00  0.00           H  
HETATM   48  H2  UNL     1      -8.213  -1.258  -2.865  1.00  0.00           H  
HETATM   49  H3  UNL     1      -7.801  -2.272  -1.381  1.00  0.00           H  
HETATM   50  H4  UNL     1      -4.820  -0.504  -3.043  1.00  0.00           H  
HETATM   51  H5  UNL     1      -5.679  -2.137  -2.977  1.00  0.00           H  
HETATM   52  H6  UNL     1      -6.437  -0.749  -3.792  1.00  0.00           H  
HETATM   53  H7  UNL     1      -7.821   1.112  -1.542  1.00  0.00           H  
HETATM   54  H8  UNL     1      -6.641   1.165  -2.838  1.00  0.00           H  
HETATM   55  H9  UNL     1      -6.305   2.741  -0.917  1.00  0.00           H  
HETATM   56  H10 UNL     1      -4.893   1.840  -1.630  1.00  0.00           H  
HETATM   57  H11 UNL     1      -6.076   0.334   2.953  1.00  0.00           H  
HETATM   58  H12 UNL     1      -4.593   3.104   0.576  1.00  0.00           H  
HETATM   59  H13 UNL     1      -5.210   2.427   2.075  1.00  0.00           H  
HETATM   60  H14 UNL     1      -2.665   2.497   1.810  1.00  0.00           H  
HETATM   61  H15 UNL     1      -3.456   1.107   2.554  1.00  0.00           H  
HETATM   62  H16 UNL     1      -2.994   2.651  -0.539  1.00  0.00           H  
HETATM   63  H17 UNL     1      -1.291   2.341  -0.304  1.00  0.00           H  
HETATM   64  H18 UNL     1      -2.290   1.416  -1.574  1.00  0.00           H  
HETATM   65  H19 UNL     1      -3.519  -1.819  -1.341  1.00  0.00           H  
HETATM   66  H20 UNL     1      -1.169  -2.149  -1.242  1.00  0.00           H  
HETATM   67  H21 UNL     1      -1.328  -0.676  -2.185  1.00  0.00           H  
HETATM   68  H22 UNL     1      -0.356   0.652  -0.691  1.00  0.00           H  
HETATM   69  H23 UNL     1       1.089  -2.267   1.807  1.00  0.00           H  
HETATM   70  H24 UNL     1      -0.233  -2.814   0.747  1.00  0.00           H  
HETATM   71  H25 UNL     1       1.437  -2.960   0.230  1.00  0.00           H  
HETATM   72  H26 UNL     1       1.289  -0.045  -1.717  1.00  0.00           H  
HETATM   73  H27 UNL     1       0.873  -1.783  -1.875  1.00  0.00           H  
HETATM   74  H28 UNL     1       2.891  -2.541  -1.128  1.00  0.00           H  
HETATM   75  H29 UNL     1       3.272  -1.189  -2.185  1.00  0.00           H  
HETATM   76  H30 UNL     1       4.308  -1.575   0.328  1.00  0.00           H  
HETATM   77  H31 UNL     1       5.919  -1.231  -0.001  1.00  0.00           H  
HETATM   78  H32 UNL     1       8.225  -0.401   0.592  1.00  0.00           H  
HETATM   79  H33 UNL     1       7.100   3.157   0.465  1.00  0.00           H  
HETATM   80  H34 UNL     1       7.993   1.362  -1.896  1.00  0.00           H  
HETATM   81  H35 UNL     1      10.177  -0.317  -1.750  1.00  0.00           H  
HETATM   82  H36 UNL     1       8.220  -0.838  -3.028  1.00  0.00           H  
HETATM   83  H37 UNL     1       8.027  -2.693  -1.536  1.00  0.00           H  
HETATM   84  H38 UNL     1       5.966  -1.588  -2.254  1.00  0.00           H  
HETATM   85  H39 UNL     1       5.458   1.020  -2.482  1.00  0.00           H  
HETATM   86  H40 UNL     1       4.463   1.115   1.964  1.00  0.00           H  
HETATM   87  H41 UNL     1       2.919   1.969   1.676  1.00  0.00           H  
HETATM   88  H42 UNL     1       3.963   1.644   0.287  1.00  0.00           H  
HETATM   89  H43 UNL     1       2.709  -0.466   3.196  1.00  0.00           H  
HETATM   90  H44 UNL     1       1.402   1.057   0.205  1.00  0.00           H  
HETATM   91  H45 UNL     1       0.710  -0.417   2.814  1.00  0.00           H  
HETATM   92  H46 UNL     1       1.340   1.232   2.725  1.00  0.00           H  
HETATM   93  H47 UNL     1      -0.539   2.032   1.564  1.00  0.00           H  
HETATM   94  H48 UNL     1      -1.076   1.022   2.927  1.00  0.00           H  
HETATM   95  H49 UNL     1      -1.026  -1.441   2.546  1.00  0.00           H  
HETATM   96  H50 UNL     1      -2.627  -0.736   2.631  1.00  0.00           H  
HETATM   97  H51 UNL     1      -2.350  -1.896   1.349  1.00  0.00           H  
HETATM   98  H52 UNL     1      -4.948  -0.545   1.365  1.00  0.00           H  
HETATM   99  H53 UNL     1      -5.401  -2.107  -0.650  1.00  0.00           H  
HETATM  100  H54 UNL     1      -6.695  -1.367   0.282  1.00  0.00           H  
CONECT    1    2   47   48   49
CONECT    2    3    4   46
CONECT    3   50   51   52
CONECT    4    5   53   54
CONECT    5    6   55   56
CONECT    6    7   10   45
CONECT    7    8    8    9
CONECT    9   57
CONECT   10   11   58   59
CONECT   11   12   60   61
CONECT   12   13   14   43
CONECT   13   62   63   64
CONECT   14   15   15   45
CONECT   15   16   65
CONECT   16   17   66   67
CONECT   17   18   43   68
CONECT   18   19   20   40
CONECT   19   69   70   71
CONECT   20   21   72   73
CONECT   21   22   74   75
CONECT   22   23   36   76
CONECT   23   24
CONECT   24   25   34   77
CONECT   25   26
CONECT   26   27   30   78
CONECT   27   28   28   29
CONECT   29   79
CONECT   30   31   32   80
CONECT   31   81
CONECT   32   33   34   82
CONECT   33   83
CONECT   34   35   84
CONECT   35   85
CONECT   36   37   38   40
CONECT   37   86   87   88
CONECT   38   39   39   89
CONECT   40   41   90
CONECT   41   42   91   92
CONECT   42   43   93   94
CONECT   43   44
CONECT   44   95   96   97
CONECT   45   46   98
CONECT   46   99  100
END

HMDB0034520
     RDKit          3D
Gypsogenin 3-O-b-D-glucuronide
100105  0  0  0  0  0  0  0  0999 V2000
   -7.8942   -1.2712   -1.8025 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5516    1.7369    0.7305 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7972    1.7983    0.9143 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Vaccaroside	HMDB
6-[(8a-Carboxy-4-formyl-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]-3,4,5-trihydroxyoxane-2-carboxylate	Generator

Chemical Formula

C₃₆H₅₄O₁₀

Average Molecular Weight

646.808

Monoisotopic Molecular Weight

646.371697948

IUPAC Name

6-[(8a-carboxy-4-formyl-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]-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-[(8a-carboxy-4-formyl-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]-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6O)C(O)=O)C(C)(C=O)C5CCC34C)C2C1)C(O)=O

InChI Identifier

InChI=1S/C36H54O10/c1-31(2)13-15-36(30(43)44)16-14-34(5)19(20(36)17-31)7-8-22-32(3)11-10-23(33(4,18-37)21(32)9-12-35(22,34)6)45-29-26(40)24(38)25(39)27(46-29)28(41)42/h7,18,20-27,29,38-40H,8-17H2,1-6H3,(H,41,42)(H,43,44)

InChI Key

NUSHOJSYOLRGAX-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
Steroid
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Beta-hydroxy acid
Dicarboxylic acid or derivatives
Hydroxy acid
Monosaccharide
Pyran
Oxane
Secondary alcohol
Acetal
Organoheterocyclic compound
Oxacycle
Carboxylic acid
Carboxylic acid derivative
Polyol
Aldehyde
Organic oxygen compound
Organic oxide
Carbonyl group
Alcohol
Organooxygen compound
Hydrocarbon derivative
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0034520)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0034520)

Organ

Kidney (HMDB: HMDB0034520)
Liver (HMDB: HMDB0034520)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034520)

Source

Endogenous

Endogenous (HMDB: HMDB0034520)

Plant

Plant (HMDB: HMDB0034520)

Animal

Animal (HMDB: HMDB0034520)

Exogenous

Food

Food (HMDB: HMDB0034520)

Fruit

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0034520)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0034520)

Lipid metabolism pathway (HMDB: HMDB0034520)

Cellular process

Cell signaling (HMDB: HMDB0034520)

Biochemical process

Lipid transport (HMDB: HMDB0034520)

Role

Biological role

Energy source (HMDB: HMDB0034520)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0034520)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	204 - 206 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.011 g/L	ALOGPS
logP	4.25	ALOGPS
logP	4.18	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	3.42	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	170.82 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	166.7 m³·mol⁻¹	ChemAxon
Polarizability	71.08 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	243.519	31661259
DarkChem	[M-H]-	231.837	31661259
DeepCCS	[M-2H]-	276.435	30932474
DeepCCS	[M+Na]+	251.281	30932474
AllCCS	[M+H]+	249.4	32859911
AllCCS	[M+H-H2O]+	248.8	32859911
AllCCS	[M+NH4]+	250.0	32859911
AllCCS	[M+Na]+	250.2	32859911
AllCCS	[M-H]-	226.1	32859911
AllCCS	[M+Na-2H]-	230.0	32859911
AllCCS	[M+HCOO]-	234.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Gypsogenin 3-O-b-D-glucuronide	CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6O)C(O)=O)C(C)(C=O)C5CCC34C)C2C1)C(O)=O	3533.0	Standard polar	33892256
Gypsogenin 3-O-b-D-glucuronide	CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6O)C(O)=O)C(C)(C=O)C5CCC34C)C2C1)C(O)=O	4486.4	Standard non polar	33892256
Gypsogenin 3-O-b-D-glucuronide	CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6O)C(O)=O)C(C)(C=O)C5CCC34C)C2C1)C(O)=O	5261.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Gypsogenin 3-O-b-D-glucuronide,1TMS,isomer #1	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O[Si](C)(C)C)C(O)C6O)C(C)(C=O)C5CCC43C)C2C1	5151.3	Semi standard non polar	33892256
Gypsogenin 3-O-b-D-glucuronide,1TMS,isomer #2	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O[Si](C)(C)C)C6O)C(C)(C=O)C5CCC43C)C2C1	5173.6	Semi standard non polar	33892256
Gypsogenin 3-O-b-D-glucuronide,1TMS,isomer #3	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6O[Si](C)(C)C)C(C)(C=O)C5CCC43C)C2C1	5132.8	Semi standard non polar	33892256
Gypsogenin 3-O-b-D-glucuronide,1TMS,isomer #4	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O[Si](C)(C)C)C(O)C(O)C6O)C(C)(C=O)C5CCC43C)C2C1	5089.5	Semi standard non polar	33892256
Gypsogenin 3-O-b-D-glucuronide,1TMS,isomer #5	CC1(C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(C=O)C5CCC43C)C2C1	5040.4	Semi standard non polar	33892256
Gypsogenin 3-O-b-D-glucuronide,2TMS,isomer #1	CC1(C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O[Si](C)(C)C)C(O)C6O)C(C)(C=O)C5CCC43C)C2C1	4954.2	Semi standard non polar	33892256
Gypsogenin 3-O-b-D-glucuronide,2TMS,isomer #10	CC1(C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O[Si](C)(C)C)C(O)C(O)C6O)C(C)(C=O)C5CCC43C)C2C1	4869.9	Semi standard non polar	33892256
Gypsogenin 3-O-b-D-glucuronide,2TMS,isomer #2	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C6O)C(C)(C=O)C5CCC43C)C2C1	5014.1	Semi standard non polar	33892256
Gypsogenin 3-O-b-D-glucuronide,2TMS,isomer #3	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O)C(C)(C=O)C5CCC43C)C2C1	5087.4	Semi standard non polar	33892256
Gypsogenin 3-O-b-D-glucuronide,2TMS,isomer #4	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O[Si](C)(C)C)C(O)C6O[Si](C)(C)C)C(C)(C=O)C5CCC43C)C2C1	5074.7	Semi standard non polar	33892256
Gypsogenin 3-O-b-D-glucuronide,2TMS,isomer #5	CC1(C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O[Si](C)(C)C)C6O)C(C)(C=O)C5CCC43C)C2C1	4936.0	Semi standard non polar	33892256
Gypsogenin 3-O-b-D-glucuronide,2TMS,isomer #6	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C6O)C(C)(C=O)C5CCC43C)C2C1	5001.0	Semi standard non polar	33892256
Gypsogenin 3-O-b-D-glucuronide,2TMS,isomer #7	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O[Si](C)(C)C)C6O[Si](C)(C)C)C(C)(C=O)C5CCC43C)C2C1	5095.5	Semi standard non polar	33892256
Gypsogenin 3-O-b-D-glucuronide,2TMS,isomer #8	CC1(C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6O[Si](C)(C)C)C(C)(C=O)C5CCC43C)C2C1	4932.4	Semi standard non polar	33892256
Gypsogenin 3-O-b-D-glucuronide,2TMS,isomer #9	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O[Si](C)(C)C)C(O)C(O)C6O[Si](C)(C)C)C(C)(C=O)C5CCC43C)C2C1	4993.2	Semi standard non polar	33892256
Gypsogenin 3-O-b-D-glucuronide,3TMS,isomer #1	CC1(C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C6O)C(C)(C=O)C5CCC43C)C2C1	4760.4	Semi standard non polar	33892256
Gypsogenin 3-O-b-D-glucuronide,3TMS,isomer #10	CC1(C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O[Si](C)(C)C)C(O)C(O)C6O[Si](C)(C)C)C(C)(C=O)C5CCC43C)C2C1	4739.3	Semi standard non polar	33892256
Gypsogenin 3-O-b-D-glucuronide,3TMS,isomer #2	CC1(C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O)C(C)(C=O)C5CCC43C)C2C1	4839.0	Semi standard non polar	33892256
Gypsogenin 3-O-b-D-glucuronide,3TMS,isomer #3	CC1(C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O[Si](C)(C)C)C(O)C6O[Si](C)(C)C)C(C)(C=O)C5CCC43C)C2C1	4831.5	Semi standard non polar	33892256
Gypsogenin 3-O-b-D-glucuronide,3TMS,isomer #4	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O)C(C)(C=O)C5CCC43C)C2C1	4910.1	Semi standard non polar	33892256
Gypsogenin 3-O-b-D-glucuronide,3TMS,isomer #5	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C6O[Si](C)(C)C)C(C)(C=O)C5CCC43C)C2C1	4899.0	Semi standard non polar	33892256
Gypsogenin 3-O-b-D-glucuronide,3TMS,isomer #6	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O[Si](C)(C)C)C(C)(C=O)C5CCC43C)C2C1	5021.6	Semi standard non polar	33892256
Gypsogenin 3-O-b-D-glucuronide,3TMS,isomer #7	CC1(C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C6O)C(C)(C=O)C5CCC43C)C2C1	4720.0	Semi standard non polar	33892256
Gypsogenin 3-O-b-D-glucuronide,3TMS,isomer #8	CC1(C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O[Si](C)(C)C)C6O[Si](C)(C)C)C(C)(C=O)C5CCC43C)C2C1	4828.2	Semi standard non polar	33892256
Gypsogenin 3-O-b-D-glucuronide,3TMS,isomer #9	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C6O[Si](C)(C)C)C(C)(C=O)C5CCC43C)C2C1	4903.0	Semi standard non polar	33892256
Gypsogenin 3-O-b-D-glucuronide,1TBDMS,isomer #1	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C6O)C(C)(C=O)C5CCC43C)C2C1	5371.4	Semi standard non polar	33892256
Gypsogenin 3-O-b-D-glucuronide,1TBDMS,isomer #2	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C6O)C(C)(C=O)C5CCC43C)C2C1	5389.5	Semi standard non polar	33892256
Gypsogenin 3-O-b-D-glucuronide,1TBDMS,isomer #3	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6O[Si](C)(C)C(C)(C)C)C(C)(C=O)C5CCC43C)C2C1	5356.0	Semi standard non polar	33892256
Gypsogenin 3-O-b-D-glucuronide,1TBDMS,isomer #4	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C6O)C(C)(C=O)C5CCC43C)C2C1	5320.3	Semi standard non polar	33892256
Gypsogenin 3-O-b-D-glucuronide,1TBDMS,isomer #5	CC1(C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(C=O)C5CCC43C)C2C1	5262.9	Semi standard non polar	33892256
Gypsogenin 3-O-b-D-glucuronide,2TBDMS,isomer #1	CC1(C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C6O)C(C)(C=O)C5CCC43C)C2C1	5378.6	Semi standard non polar	33892256
Gypsogenin 3-O-b-D-glucuronide,2TBDMS,isomer #10	CC1(C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C6O)C(C)(C=O)C5CCC43C)C2C1	5307.6	Semi standard non polar	33892256
Gypsogenin 3-O-b-D-glucuronide,2TBDMS,isomer #2	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C6O)C(C)(C=O)C5CCC43C)C2C1	5447.8	Semi standard non polar	33892256
Gypsogenin 3-O-b-D-glucuronide,2TBDMS,isomer #3	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C6O)C(C)(C=O)C5CCC43C)C2C1	5531.0	Semi standard non polar	33892256
Gypsogenin 3-O-b-D-glucuronide,2TBDMS,isomer #4	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C6O[Si](C)(C)C(C)(C)C)C(C)(C=O)C5CCC43C)C2C1	5515.3	Semi standard non polar	33892256
Gypsogenin 3-O-b-D-glucuronide,2TBDMS,isomer #5	CC1(C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C6O)C(C)(C=O)C5CCC43C)C2C1	5375.3	Semi standard non polar	33892256
Gypsogenin 3-O-b-D-glucuronide,2TBDMS,isomer #6	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C6O)C(C)(C=O)C5CCC43C)C2C1	5433.1	Semi standard non polar	33892256
Gypsogenin 3-O-b-D-glucuronide,2TBDMS,isomer #7	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C6O[Si](C)(C)C(C)(C)C)C(C)(C=O)C5CCC43C)C2C1	5541.8	Semi standard non polar	33892256
Gypsogenin 3-O-b-D-glucuronide,2TBDMS,isomer #8	CC1(C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6O[Si](C)(C)C(C)(C)C)C(C)(C=O)C5CCC43C)C2C1	5366.4	Semi standard non polar	33892256
Gypsogenin 3-O-b-D-glucuronide,2TBDMS,isomer #9	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C6O[Si](C)(C)C(C)(C)C)C(C)(C=O)C5CCC43C)C2C1	5430.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Gypsogenin 3-O-b-D-glucuronide GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gypsogenin 3-O-b-D-glucuronide GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gypsogenin 3-O-b-D-glucuronide GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gypsogenin 3-O-b-D-glucuronide GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gypsogenin 3-O-b-D-glucuronide GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gypsogenin 3-O-b-D-glucuronide GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gypsogenin 3-O-b-D-glucuronide GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gypsogenin 3-O-b-D-glucuronide GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gypsogenin 3-O-b-D-glucuronide GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gypsogenin 3-O-b-D-glucuronide GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gypsogenin 3-O-b-D-glucuronide GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gypsogenin 3-O-b-D-glucuronide GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gypsogenin 3-O-b-D-glucuronide GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gypsogenin 3-O-b-D-glucuronide GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gypsogenin 3-O-b-D-glucuronide GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gypsogenin 3-O-b-D-glucuronide GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gypsogenin 3-O-b-D-glucuronide GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gypsogenin 3-O-b-D-glucuronide GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gypsogenin 3-O-b-D-glucuronide GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gypsogenin 3-O-b-D-glucuronide GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gypsogenin 3-O-b-D-glucuronide GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gypsogenin 3-O-b-D-glucuronide GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gypsogenin 3-O-b-D-glucuronide GC-MS (TMS_3_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gypsogenin 3-O-b-D-glucuronide GC-MS (TMS_3_9) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gypsogenin 3-O-b-D-glucuronide GC-MS (TMS_3_10) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gypsogenin 3-O-b-D-glucuronide 10V, Negative-QTOF	splash10-0fr2-1100729000-a95bb4a6b260845ec3bc	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gypsogenin 3-O-b-D-glucuronide 20V, Negative-QTOF	splash10-0gdi-1200922000-8ad40d5fdb5929e0de50	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gypsogenin 3-O-b-D-glucuronide 40V, Negative-QTOF	splash10-0gb9-3100900000-b0dc408b59f86ba67036	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gypsogenin 3-O-b-D-glucuronide 10V, Negative-QTOF	splash10-0fr2-1100729000-a95bb4a6b260845ec3bc	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gypsogenin 3-O-b-D-glucuronide 20V, Negative-QTOF	splash10-0gdi-1200922000-8ad40d5fdb5929e0de50	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gypsogenin 3-O-b-D-glucuronide 40V, Negative-QTOF	splash10-0gb9-3100900000-b0dc408b59f86ba67036	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gypsogenin 3-O-b-D-glucuronide 10V, Negative-QTOF	splash10-0002-0000009000-7ff8cebc0dfe48a15bb1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gypsogenin 3-O-b-D-glucuronide 20V, Negative-QTOF	splash10-052b-5200259000-ef9972d3f56dbcc176e1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gypsogenin 3-O-b-D-glucuronide 40V, Negative-QTOF	splash10-0a4i-9200130000-3cac542d942e53b06963	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gypsogenin 3-O-b-D-glucuronide 10V, Positive-QTOF	splash10-0fi0-0000907000-38ed74d8b7c0223f6cb8	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gypsogenin 3-O-b-D-glucuronide 20V, Positive-QTOF	splash10-0umi-0100901000-c61fd866324270ca0854	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gypsogenin 3-O-b-D-glucuronide 40V, Positive-QTOF	splash10-00di-1533900000-718743e1f87cf6c72391	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gypsogenin 3-O-b-D-glucuronide 10V, Positive-QTOF	splash10-0fi0-0000907000-38ed74d8b7c0223f6cb8	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gypsogenin 3-O-b-D-glucuronide 20V, Positive-QTOF	splash10-0umi-0100901000-c61fd866324270ca0854	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gypsogenin 3-O-b-D-glucuronide 40V, Positive-QTOF	splash10-00di-1533900000-718743e1f87cf6c72391	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gypsogenin 3-O-b-D-glucuronide 10V, Positive-QTOF	splash10-0002-0000509000-9355da870100f622997f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gypsogenin 3-O-b-D-glucuronide 20V, Positive-QTOF	splash10-006t-0258904000-20c8b5fcf98130f3a824	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gypsogenin 3-O-b-D-glucuronide 40V, Positive-QTOF	splash10-03dm-0925701000-046063fd6e9b20f70cf8	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

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

FDB015916

KNApSAcK ID

Not Available

Chemspider ID

20479158

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13919536

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 Gypsogenin 3-O-b-D-glucuronide (HMDB0034520)

MOL for HMDB0034520 (Gypsogenin 3-O-b-D-glucuronide)

3D MOL for HMDB0034520 (Gypsogenin 3-O-b-D-glucuronide)

3D SDF for HMDB0034520 (Gypsogenin 3-O-b-D-glucuronide)

3D-SDF for HMDB0034520 (Gypsogenin 3-O-b-D-glucuronide)

PDB for HMDB0034520 (Gypsogenin 3-O-b-D-glucuronide)

3D PDB for HMDB0034520 (Gypsogenin 3-O-b-D-glucuronide)

SMILES for HMDB0034520 (Gypsogenin 3-O-b-D-glucuronide)

INCHI for HMDB0034520 (Gypsogenin 3-O-b-D-glucuronide)

Structure for HMDB0034520 (Gypsogenin 3-O-b-D-glucuronide)

3D Structure for HMDB0034520 (Gypsogenin 3-O-b-D-glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra