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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:44:40 UTC

Update Date

2022-03-07 02:56:10 UTC

HMDB ID

HMDB0039329

Secondary Accession Numbers

HMDB39329

Metabolite Identification

Common Name

Soyasapogenol B 3-O-b-D-glucuronide

Description

Soyasapogenol B 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 Soyasapogenol B 3-O-b-D-glucuronide.

Structure

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


  Mrv0541 05061311012D          

 45 50  0  0  0  0            999 V2000
    5.7628   -1.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7022   -1.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9470   -3.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6602   -3.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4760   -6.4616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8036   -5.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0669   -3.8105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0891   -2.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3747   -3.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3746   -5.8296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2312   -4.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9457   -4.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0891   -5.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2325   -4.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5181   -4.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5181   -2.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3411   -6.6546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0556   -5.4172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9122   -5.8296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13 10  1  0  0  0  0
 15 14  1  0  0  0  0
 19  8  2  0  0  0  0
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 44 24  1  0  0  0  0
 44 30  1  0  0  0  0
 45 28  1  0  0  0  0
 45 30  1  0  0  0  0
M  END

HMDB0039329
     RDKit          3D
Soyasapogenol B 3-O-b-D-glucuronide
103108  0  0  0  0  0  0  0  0999 V2000
   -6.9271    1.8369    2.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
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 43100  1  0
 44101  1  0
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 45103  1  0
M  END


  Mrv0541 05061311012D          

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  9  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13 10  1  0  0  0  0
 15 14  1  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0039329

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6O)C(O)=O)C(C)(CO)C5CCC34C)C2C1

> <INCHI_IDENTIFIER>
InChI=1S/C36H58O9/c1-31(2)16-20-19-8-9-22-33(4)12-11-24(44-30-27(41)25(39)26(40)28(45-30)29(42)43)34(5,18-37)21(33)10-13-36(22,7)35(19,6)15-14-32(20,3)23(38)17-31/h8,20-28,30,37-41H,9-18H2,1-7H3,(H,42,43)

> <INCHI_KEY>
NARQRJFIZNOSJV-UHFFFAOYSA-N

> <FORMULA>
C36H58O9

> <MOLECULAR_WEIGHT>
634.8403

> <EXACT_MASS>
634.408083454

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
72.50751402971824

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-{[9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
4.03

> <JCHEM_LOGP>
3.4409975030000006

> <ALOGPS_LOGS>
-4.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.226904606766787

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.518267712993722

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3963476792598163

> <JCHEM_POLAR_SURFACE_AREA>
156.90999999999997

> <JCHEM_REFRACTIVITY>
167.47820000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-{[9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039329
     RDKit          3D
Soyasapogenol B 3-O-b-D-glucuronide
103108  0  0  0  0  0  0  0  0999 V2000
   -6.9271    1.8369    2.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8732    0.8817    1.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0963    0.3944    2.7437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6759   -0.2675    0.9557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9291   -0.0416   -0.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5099    1.2193   -0.6402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5937   -0.0457   -1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4896    1.9021   -1.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7674    1.0670   -0.7797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0511    1.6318    0.5588 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2661   -2.0779    1.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2246   -2.6653   -0.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3495   -1.9175   -1.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5941   -0.0831    1.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9420   -0.5507    1.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0397   -1.8604    1.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9651    1.9267   -1.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0396    1.7868    1.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4298    2.7009    0.5061 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
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 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  2  0
 26 28  1  0
 25 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 21 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 35 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 13 44  1  0
 44 45  1  0
 45  2  1  0
 44  7  1  0
 42 11  1  0
 42 16  1  0
 39 17  1  0
 33 23  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  3 49  1  0
  3 50  1  0
  3 51  1  0
  4 52  1  0
  4 53  1  0
  5 54  1  0
  6 55  1  0
  8 56  1  0
  8 57  1  0
  8 58  1  0
  9 59  1  0
  9 60  1  0
 10 61  1  0
 10 62  1  0
 12 63  1  0
 12 64  1  0
 12 65  1  0
 14 66  1  0
 15 67  1  0
 15 68  1  0
 16 69  1  0
 18 70  1  0
 18 71  1  0
 18 72  1  0
 19 73  1  0
 19 74  1  0
 20 75  1  0
 20 76  1  0
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 23 78  1  0
 25 79  1  0
 28 80  1  0
 29 81  1  0
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 31 83  1  0
 32 84  1  0
 33 85  1  0
 34 86  1  0
 36 87  1  0
 36 88  1  0
 36 89  1  0
 37 90  1  0
 37 91  1  0
 38 92  1  0
 39 93  1  0
 40 94  1  0
 40 95  1  0
 41 96  1  0
 41 97  1  0
 43 98  1  0
 43 99  1  0
 43100  1  0
 44101  1  0
 45102  1  0
 45103  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      10.757  -2.002   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.777  -2.002   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.101  -7.032   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.099  -7.032   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.755 -12.062   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.100  -9.342   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.725  -7.113   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.766  -5.492   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.433  -6.262   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.433 -10.882   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.432  -8.572   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.765  -7.802   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.766 -10.112   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.767  -7.802   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.434  -8.572   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.434  -3.952   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.101  -3.952   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.775 -12.062   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.100  -6.262   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.434  -5.492   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.099 -10.112   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.433  -7.802   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.101  -5.492   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.432 -10.112   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.569  -7.802   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.903  -8.572   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.236  -8.572   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.903 -10.112   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.237 -10.882   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.236 -10.112   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.767  -3.182   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.768  -6.262   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.099  -8.572   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.765 -10.882   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.100  -7.802   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.767  -8.572   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       1.302 -13.509   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      12.435  -6.262   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -3.569  -6.262   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -6.237  -7.802   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -0.902  -7.802   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -6.237 -12.422   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -7.570 -10.112   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -0.902 -10.882   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -3.569 -10.882   0.000  0.00  0.00           O+0
CONECT    1   31                                                            
CONECT    2   31                                                            
CONECT    3   32                                                            
CONECT    4   33                                                            
CONECT    5   34                                                            
CONECT    6   35                                                            
CONECT    7   36                                                            
CONECT    8    9   19                                                       
CONECT    9    8   22                                                       
CONECT   10   13   21                                                       
CONECT   11   12   24                                                       
CONECT   12   11   33                                                       
CONECT   13   10   36                                                       
CONECT   14   15   32                                                       
CONECT   15   14   35                                                       
CONECT   16   20   31                                                       
CONECT   17   23   31                                                       
CONECT   18   34   37                                                       
CONECT   19    8   20   35                                                  
CONECT   20   16   19   32                                                  
CONECT   21   10   33   34                                                  
CONECT   22    9   33   36                                                  
CONECT   23   17   32   38                                                  
CONECT   24   11   34   44                                                  
CONECT   25   26   27   39                                                  
CONECT   26   25   28   40                                                  
CONECT   27   25   30   41                                                  
CONECT   28   26   29   45                                                  
CONECT   29   28   42   43                                                  
CONECT   30   27   44   45                                                  
CONECT   31    1    2   16   17                                             
CONECT   32    3   14   20   23                                             
CONECT   33    4   12   21   22                                             
CONECT   34    5   18   21   24                                             
CONECT   35    6   15   19   36                                             
CONECT   36    7   13   22   35                                             
CONECT   37   18                                                            
CONECT   38   23                                                            
CONECT   39   25                                                            
CONECT   40   26                                                            
CONECT   41   27                                                            
CONECT   42   29                                                            
CONECT   43   29                                                            
CONECT   44   24   30                                                       
CONECT   45   28   30                                                       
MASTER        0    0    0    0    0    0    0    0   45    0  100    0
END

COMPND    HMDB0039329
HETATM    1  C1  UNL     1      -6.927   1.837   2.108  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.873   0.882   1.518  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.096   0.394   2.744  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.676  -0.268   0.956  1.00  0.00           C  
HETATM    5  C5  UNL     1      -6.929  -0.042  -0.519  1.00  0.00           C  
HETATM    6  O1  UNL     1      -7.510   1.219  -0.640  1.00  0.00           O  
HETATM    7  C6  UNL     1      -5.594  -0.046  -1.278  1.00  0.00           C  
HETATM    8  C7  UNL     1      -6.007   0.188  -2.743  1.00  0.00           C  
HETATM    9  C8  UNL     1      -4.989  -1.411  -1.240  1.00  0.00           C  
HETATM   10  C9  UNL     1      -3.656  -1.490  -0.557  1.00  0.00           C  
HETATM   11  C10 UNL     1      -2.665  -0.483  -1.125  1.00  0.00           C  
HETATM   12  C11 UNL     1      -2.526  -0.844  -2.582  1.00  0.00           C  
HETATM   13  C12 UNL     1      -3.284   0.841  -1.008  1.00  0.00           C  
HETATM   14  C13 UNL     1      -2.490   1.902  -1.121  1.00  0.00           C  
HETATM   15  C14 UNL     1      -1.043   1.721  -1.356  1.00  0.00           C  
HETATM   16  C15 UNL     1      -0.564   0.691  -0.321  1.00  0.00           C  
HETATM   17  C16 UNL     1       0.901   0.532  -0.521  1.00  0.00           C  
HETATM   18  C17 UNL     1       1.215   0.713  -2.018  1.00  0.00           C  
HETATM   19  C18 UNL     1       1.588   1.757   0.093  1.00  0.00           C  
HETATM   20  C19 UNL     1       3.076   1.648   0.103  1.00  0.00           C  
HETATM   21  C20 UNL     1       3.511   0.482   0.950  1.00  0.00           C  
HETATM   22  O2  UNL     1       4.696   0.030   0.374  1.00  0.00           O  
HETATM   23  C21 UNL     1       5.830   0.266   1.102  1.00  0.00           C  
HETATM   24  O3  UNL     1       6.654   1.228   0.486  1.00  0.00           O  
HETATM   25  C22 UNL     1       7.217   0.786  -0.675  1.00  0.00           C  
HETATM   26  C23 UNL     1       8.253   1.756  -1.109  1.00  0.00           C  
HETATM   27  O4  UNL     1       8.450   2.772  -0.393  1.00  0.00           O  
HETATM   28  O5  UNL     1       8.999   1.573  -2.269  1.00  0.00           O  
HETATM   29  C24 UNL     1       7.911  -0.555  -0.585  1.00  0.00           C  
HETATM   30  O6  UNL     1       9.067  -0.457   0.190  1.00  0.00           O  
HETATM   31  C25 UNL     1       6.979  -1.591   0.037  1.00  0.00           C  
HETATM   32  O7  UNL     1       7.682  -2.779   0.189  1.00  0.00           O  
HETATM   33  C26 UNL     1       6.576  -0.992   1.381  1.00  0.00           C  
HETATM   34  O8  UNL     1       7.805  -0.603   1.971  1.00  0.00           O  
HETATM   35  C27 UNL     1       2.463  -0.576   1.147  1.00  0.00           C  
HETATM   36  C28 UNL     1       3.238  -1.907   1.245  1.00  0.00           C  
HETATM   37  C29 UNL     1       1.811  -0.456   2.516  1.00  0.00           C  
HETATM   38  O9  UNL     1       2.834  -0.597   3.494  1.00  0.00           O  
HETATM   39  C30 UNL     1       1.531  -0.716  -0.001  1.00  0.00           C  
HETATM   40  C31 UNL     1       0.617  -1.867   0.197  1.00  0.00           C  
HETATM   41  C32 UNL     1      -0.584  -1.778  -0.726  1.00  0.00           C  
HETATM   42  C33 UNL     1      -1.372  -0.563  -0.351  1.00  0.00           C  
HETATM   43  C34 UNL     1      -1.813  -0.817   1.107  1.00  0.00           C  
HETATM   44  C35 UNL     1      -4.767   1.067  -0.780  1.00  0.00           C  
HETATM   45  C36 UNL     1      -5.051   1.632   0.559  1.00  0.00           C  
HETATM   46  H1  UNL     1      -7.208   2.590   1.323  1.00  0.00           H  
HETATM   47  H2  UNL     1      -7.805   1.258   2.458  1.00  0.00           H  
HETATM   48  H3  UNL     1      -6.450   2.386   2.943  1.00  0.00           H  
HETATM   49  H4  UNL     1      -5.657   0.539   3.686  1.00  0.00           H  
HETATM   50  H5  UNL     1      -4.182   1.014   2.833  1.00  0.00           H  
HETATM   51  H6  UNL     1      -4.793  -0.675   2.600  1.00  0.00           H  
HETATM   52  H7  UNL     1      -7.672  -0.365   1.437  1.00  0.00           H  
HETATM   53  H8  UNL     1      -6.143  -1.219   1.161  1.00  0.00           H  
HETATM   54  H9  UNL     1      -7.585  -0.849  -0.890  1.00  0.00           H  
HETATM   55  H10 UNL     1      -8.440   1.168  -0.993  1.00  0.00           H  
HETATM   56  H11 UNL     1      -7.007   0.636  -2.826  1.00  0.00           H  
HETATM   57  H12 UNL     1      -6.005  -0.743  -3.320  1.00  0.00           H  
HETATM   58  H13 UNL     1      -5.294   0.952  -3.138  1.00  0.00           H  
HETATM   59  H14 UNL     1      -5.675  -2.085  -0.688  1.00  0.00           H  
HETATM   60  H15 UNL     1      -4.865  -1.880  -2.245  1.00  0.00           H  
HETATM   61  H16 UNL     1      -3.844  -1.382   0.514  1.00  0.00           H  
HETATM   62  H17 UNL     1      -3.266  -2.515  -0.715  1.00  0.00           H  
HETATM   63  H18 UNL     1      -2.914  -1.865  -2.822  1.00  0.00           H  
HETATM   64  H19 UNL     1      -3.168  -0.149  -3.199  1.00  0.00           H  
HETATM   65  H20 UNL     1      -1.522  -0.792  -2.989  1.00  0.00           H  
HETATM   66  H21 UNL     1      -2.965   2.894  -1.031  1.00  0.00           H  
HETATM   67  H22 UNL     1      -0.564   2.687  -1.170  1.00  0.00           H  
HETATM   68  H23 UNL     1      -0.803   1.413  -2.384  1.00  0.00           H  
HETATM   69  H24 UNL     1      -0.698   1.252   0.656  1.00  0.00           H  
HETATM   70  H25 UNL     1       0.674   0.037  -2.664  1.00  0.00           H  
HETATM   71  H26 UNL     1       1.200   1.775  -2.296  1.00  0.00           H  
HETATM   72  H27 UNL     1       2.298   0.399  -2.098  1.00  0.00           H  
HETATM   73  H28 UNL     1       1.144   2.082   1.033  1.00  0.00           H  
HETATM   74  H29 UNL     1       1.384   2.644  -0.607  1.00  0.00           H  
HETATM   75  H30 UNL     1       3.449   2.621   0.533  1.00  0.00           H  
HETATM   76  H31 UNL     1       3.467   1.582  -0.933  1.00  0.00           H  
HETATM   77  H32 UNL     1       3.776   0.906   1.940  1.00  0.00           H  
HETATM   78  H33 UNL     1       5.551   0.740   2.063  1.00  0.00           H  
HETATM   79  H34 UNL     1       6.498   0.716  -1.524  1.00  0.00           H  
HETATM   80  H35 UNL     1       9.168   2.369  -2.874  1.00  0.00           H  
HETATM   81  H36 UNL     1       8.201  -0.842  -1.611  1.00  0.00           H  
HETATM   82  H37 UNL     1       9.857  -0.701  -0.336  1.00  0.00           H  
HETATM   83  H38 UNL     1       6.135  -1.734  -0.638  1.00  0.00           H  
HETATM   84  H39 UNL     1       7.053  -3.506   0.350  1.00  0.00           H  
HETATM   85  H40 UNL     1       6.017  -1.659   2.021  1.00  0.00           H  
HETATM   86  H41 UNL     1       7.922  -1.091   2.831  1.00  0.00           H  
HETATM   87  H42 UNL     1       3.920  -2.064   0.415  1.00  0.00           H  
HETATM   88  H43 UNL     1       3.726  -1.975   2.245  1.00  0.00           H  
HETATM   89  H44 UNL     1       2.476  -2.711   1.262  1.00  0.00           H  
HETATM   90  H45 UNL     1       1.118  -1.290   2.742  1.00  0.00           H  
HETATM   91  H46 UNL     1       1.245   0.458   2.677  1.00  0.00           H  
HETATM   92  H47 UNL     1       2.736  -1.467   3.944  1.00  0.00           H  
HETATM   93  H48 UNL     1       2.225  -1.061  -0.857  1.00  0.00           H  
HETATM   94  H49 UNL     1       1.119  -2.837  -0.138  1.00  0.00           H  
HETATM   95  H50 UNL     1       0.266  -2.078   1.200  1.00  0.00           H  
HETATM   96  H51 UNL     1      -1.225  -2.665  -0.438  1.00  0.00           H  
HETATM   97  H52 UNL     1      -0.349  -1.917  -1.770  1.00  0.00           H  
HETATM   98  H53 UNL     1      -2.594  -0.083   1.403  1.00  0.00           H  
HETATM   99  H54 UNL     1      -0.942  -0.551   1.761  1.00  0.00           H  
HETATM  100  H55 UNL     1      -2.040  -1.860   1.302  1.00  0.00           H  
HETATM  101  H56 UNL     1      -4.965   1.927  -1.508  1.00  0.00           H  
HETATM  102  H57 UNL     1      -4.040   1.787   1.056  1.00  0.00           H  
HETATM  103  H58 UNL     1      -5.430   2.701   0.506  1.00  0.00           H  
CONECT    1    2   46   47   48
CONECT    2    3    4   45
CONECT    3   49   50   51
CONECT    4    5   52   53
CONECT    5    6    7   54
CONECT    6   55
CONECT    7    8    9   44
CONECT    8   56   57   58
CONECT    9   10   59   60
CONECT   10   11   61   62
CONECT   11   12   13   42
CONECT   12   63   64   65
CONECT   13   14   14   44
CONECT   14   15   66
CONECT   15   16   67   68
CONECT   16   17   42   69
CONECT   17   18   19   39
CONECT   18   70   71   72
CONECT   19   20   73   74
CONECT   20   21   75   76
CONECT   21   22   35   77
CONECT   22   23
CONECT   23   24   33   78
CONECT   24   25
CONECT   25   26   29   79
CONECT   26   27   27   28
CONECT   28   80
CONECT   29   30   31   81
CONECT   30   82
CONECT   31   32   33   83
CONECT   32   84
CONECT   33   34   85
CONECT   34   86
CONECT   35   36   37   39
CONECT   36   87   88   89
CONECT   37   38   90   91
CONECT   38   92
CONECT   39   40   93
CONECT   40   41   94   95
CONECT   41   42   96   97
CONECT   42   43
CONECT   43   98   99  100
CONECT   44   45  101
CONECT   45  102  103
END

HMDB0039329
     RDKit          3D
Soyasapogenol B 3-O-b-D-glucuronide
103108  0  0  0  0  0  0  0  0999 V2000
   -6.9271    1.8369    2.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8732    0.8817    1.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0963    0.3944    2.7437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6759   -0.2675    0.9557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9291   -0.0416   -0.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5099    1.2193   -0.6402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5937   -0.0457   -1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0073    0.1879   -2.7430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9891   -1.4106   -1.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6559   -1.4898   -0.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6654   -0.4833   -1.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5258   -0.8440   -2.5817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2840    0.8405   -1.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4896    1.9021   -1.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0427    1.7215   -1.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5644    0.6913   -0.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9010    0.5318   -0.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145    0.7131   -2.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5876    1.7568    0.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0756    1.6484    0.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5107    0.4818    0.9500 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6959    0.0297    0.3741 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8297    0.2656    1.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6542    1.2283    0.4860 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2165    0.7862   -0.6749 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2534    1.7563   -1.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4504    2.7715   -0.3930 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9995    1.5727   -2.2691 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9108   -0.5552   -0.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0670   -0.4569    0.1897 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9786   -1.5914    0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6823   -2.7787    0.1886 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5761   -0.9917    1.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8045   -0.6028    1.9712 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4632   -0.5760    1.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2382   -1.9071    1.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8114   -0.4557    2.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8339   -0.5966    3.4938 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5308   -0.7162   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6167   -1.8668    0.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5836   -1.7782   -0.7262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3718   -0.5633   -0.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8129   -0.8172    1.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7674    1.0670   -0.7797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0511    1.6318    0.5588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2083    2.5904    1.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8052    1.2578    2.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4498    2.3860    2.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6573    0.5393    3.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1819    1.0138    2.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7931   -0.6754    2.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6719   -0.3648    1.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1434   -1.2194    1.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5846   -0.8490   -0.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4396    1.1683   -0.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0069    0.6365   -2.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0051   -0.7432   -3.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2944    0.9520   -3.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6749   -2.0852   -0.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8647   -1.8805   -2.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8436   -1.3822    0.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2656   -2.5154   -0.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9141   -1.8645   -2.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1678   -0.1493   -3.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5220   -0.7924   -2.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9654    2.8941   -1.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5643    2.6871   -1.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8031    1.4133   -2.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6978    1.2519    0.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6736    0.0365   -2.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2000    1.7752   -2.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2981    0.3991   -2.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1438    2.0824    1.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3838    2.6438   -0.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4488    2.6211    0.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4669    1.5817   -0.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7758    0.9062    1.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5509    0.7404    2.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4983    0.7161   -1.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1679    2.3689   -2.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2014   -0.8423   -1.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8569   -0.7006   -0.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1347   -1.7339   -0.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0535   -3.5061    0.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0169   -1.6587    2.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9224   -1.0909    2.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9196   -2.0638    0.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7257   -1.9752    2.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4759   -2.7112    1.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1178   -1.2897    2.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2453    0.4579    2.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7355   -1.4673    3.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2247   -1.0613   -0.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1187   -2.8373   -0.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2661   -2.0779    1.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2246   -2.6653   -0.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3495   -1.9175   -1.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5941   -0.0831    1.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9420   -0.5507    1.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0397   -1.8604    1.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9651    1.9267   -1.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0396    1.7868    1.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4298    2.7009    0.5061 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
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 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  2  0
 26 28  1  0
 25 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 21 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 35 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 13 44  1  0
 44 45  1  0
 45  2  1  0
 44  7  1  0
 42 11  1  0
 42 16  1  0
 39 17  1  0
 33 23  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  3 49  1  0
  3 50  1  0
  3 51  1  0
  4 52  1  0
  4 53  1  0
  5 54  1  0
  6 55  1  0
  8 56  1  0
  8 57  1  0
  8 58  1  0
  9 59  1  0
  9 60  1  0
 10 61  1  0
 10 62  1  0
 12 63  1  0
 12 64  1  0
 12 65  1  0
 14 66  1  0
 15 67  1  0
 15 68  1  0
 16 69  1  0
 18 70  1  0
 18 71  1  0
 18 72  1  0
 19 73  1  0
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 20 75  1  0
 20 76  1  0
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 28 80  1  0
 29 81  1  0
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 31 83  1  0
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 36 87  1  0
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 37 91  1  0
 38 92  1  0
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 40 95  1  0
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 45103  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3,4,5-Trihydroxy-6-{[9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}oxane-2-carboxylate	Generator

Chemical Formula

C₃₆H₅₈O₉

Average Molecular Weight

634.8403

Monoisotopic Molecular Weight

634.408083454

IUPAC Name

3,4,5-trihydroxy-6-{[9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}oxane-2-carboxylic acid

Traditional Name

3,4,5-trihydroxy-6-{[9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}oxane-2-carboxylic acid

CAS Registry Number

99541-89-6

SMILES

CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6O)C(O)=O)C(C)(CO)C5CCC34C)C2C1

InChI Identifier

InChI=1S/C36H58O9/c1-31(2)16-20-19-8-9-22-33(4)12-11-24(44-30-27(41)25(39)26(40)28(45-30)29(42)43)34(5,18-37)21(33)10-13-36(22,7)35(19,6)15-14-32(20,3)23(38)17-31/h8,20-28,30,37-41H,9-18H2,1-7H3,(H,42,43)

InChI Key

NARQRJFIZNOSJV-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
Glycosyl compound
O-glycosyl compound
Beta-hydroxy acid
Pyran
Oxane
Hydroxy acid
Monosaccharide
Cyclic alcohol
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Carboxylic acid
Polyol
Acetal
Monocarboxylic acid or derivatives
Carbonyl group
Organic oxygen compound
Organooxygen compound
Primary alcohol
Alcohol
Organic oxide
Hydrocarbon derivative
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: HMDB0039329)

Cellular substructure

Organ

Liver (HMDB: HMDB0039329)
Kidney (HMDB: HMDB0039329)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0039329)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039329)

Source

Endogenous

Endogenous (HMDB: HMDB0039329)

Plant

Plant (HMDB: HMDB0039329)

Animal

Animal (HMDB: HMDB0039329)

Exogenous

Food

Food (HMDB: HMDB0039329)

Tea

Exogenous (HMDB: HMDB0039329)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0039329)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0039329)

Lipid metabolism pathway (HMDB: HMDB0039329)

Cellular process

Cell signaling (HMDB: HMDB0039329)

Biochemical process

Lipid transport (HMDB: HMDB0039329)

Role

Biological role

Energy source (HMDB: HMDB0039329)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0039329)

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.013 g/L	ALOGPS
logP	4.03	ALOGPS
logP	3.44	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	3.52	ChemAxon
pKa (Strongest Basic)	-0.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	156.91 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	167.48 m³·mol⁻¹	ChemAxon
Polarizability	72.51 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	241.017	31661259
DarkChem	[M-H]-	230.704	31661259
DeepCCS	[M-2H]-	281.903	30932474
DeepCCS	[M+Na]+	256.447	30932474
AllCCS	[M+H]+	251.1	32859911
AllCCS	[M+H-H2O]+	250.4	32859911
AllCCS	[M+NH4]+	251.7	32859911
AllCCS	[M+Na]+	251.9	32859911
AllCCS	[M-H]-	223.3	32859911
AllCCS	[M+Na-2H]-	227.3	32859911
AllCCS	[M+HCOO]-	231.9	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	8.63 minutes	32390414
Predicted by Siyang on May 30, 2022	15.9581 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.15 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3356.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	155.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	231.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	165.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	349.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	674.7 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	812.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	168.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1243.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	641.0 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	1903.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	487.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	527.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	217.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	239.3 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Soyasapogenol B 3-O-b-D-glucuronide	CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6O)C(O)=O)C(C)(CO)C5CCC34C)C2C1	3227.4	Standard polar	33892256
Soyasapogenol B 3-O-b-D-glucuronide	CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6O)C(O)=O)C(C)(CO)C5CCC34C)C2C1	4552.4	Standard non polar	33892256
Soyasapogenol B 3-O-b-D-glucuronide	CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6O)C(O)=O)C(C)(CO)C5CCC34C)C2C1	5251.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Soyasapogenol B 3-O-b-D-glucuronide,1TMS,isomer #1	CC1(C)CC(O[Si](C)(C)C)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(CO)C5CCC43C)C2C1	5084.0	Semi standard non polar	33892256
Soyasapogenol B 3-O-b-D-glucuronide,1TMS,isomer #2	CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O[Si](C)(C)C)C(O)C6O)C(C)(CO)C5CCC43C)C2C1	5151.8	Semi standard non polar	33892256
Soyasapogenol B 3-O-b-D-glucuronide,1TMS,isomer #3	CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O[Si](C)(C)C)C6O)C(C)(CO)C5CCC43C)C2C1	5179.0	Semi standard non polar	33892256
Soyasapogenol B 3-O-b-D-glucuronide,1TMS,isomer #4	CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6O[Si](C)(C)C)C(C)(CO)C5CCC43C)C2C1	5149.2	Semi standard non polar	33892256
Soyasapogenol B 3-O-b-D-glucuronide,1TMS,isomer #5	CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O[Si](C)(C)C)C(O)C(O)C6O)C(C)(CO)C5CCC43C)C2C1	5082.8	Semi standard non polar	33892256
Soyasapogenol B 3-O-b-D-glucuronide,1TMS,isomer #6	CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C1	5180.9	Semi standard non polar	33892256
Soyasapogenol B 3-O-b-D-glucuronide,2TMS,isomer #1	CC1(C)CC(O[Si](C)(C)C)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O[Si](C)(C)C)C(O)C(O)C6O)C(C)(CO)C5CCC43C)C2C1	4930.4	Semi standard non polar	33892256
Soyasapogenol B 3-O-b-D-glucuronide,2TMS,isomer #10	CC1(C)CC(O)C2(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)(CO)C5CCC43C)C2C1	5039.0	Semi standard non polar	33892256
Soyasapogenol B 3-O-b-D-glucuronide,2TMS,isomer #11	CC1(C)CC(O)C2(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)(CO)C5CCC43C)C2C1	5136.0	Semi standard non polar	33892256
Soyasapogenol B 3-O-b-D-glucuronide,2TMS,isomer #12	CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O[Si](C)(C)C)C6O)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C1	5143.9	Semi standard non polar	33892256
Soyasapogenol B 3-O-b-D-glucuronide,2TMS,isomer #13	CC1(C)CC(O)C2(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)(CO)C5CCC43C)C2C1	5025.9	Semi standard non polar	33892256
Soyasapogenol B 3-O-b-D-glucuronide,2TMS,isomer #14	CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C1	5111.3	Semi standard non polar	33892256
Soyasapogenol B 3-O-b-D-glucuronide,2TMS,isomer #15	CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O[Si](C)(C)C)C(O)C(O)C6O)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C1	5050.7	Semi standard non polar	33892256
Soyasapogenol B 3-O-b-D-glucuronide,2TMS,isomer #2	CC1(C)CC(O[Si](C)(C)C)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O[Si](C)(C)C)C(O)C6O)C(C)(CO)C5CCC43C)C2C1	5008.0	Semi standard non polar	33892256
Soyasapogenol B 3-O-b-D-glucuronide,2TMS,isomer #3	CC1(C)CC(O[Si](C)(C)C)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O[Si](C)(C)C)C6O)C(C)(CO)C5CCC43C)C2C1	5018.2	Semi standard non polar	33892256
Soyasapogenol B 3-O-b-D-glucuronide,2TMS,isomer #4	CC1(C)CC(O[Si](C)(C)C)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6O[Si](C)(C)C)C(C)(CO)C5CCC43C)C2C1	5000.6	Semi standard non polar	33892256
Soyasapogenol B 3-O-b-D-glucuronide,2TMS,isomer #5	CC1(C)CC(O[Si](C)(C)C)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C1	5042.6	Semi standard non polar	33892256
Soyasapogenol B 3-O-b-D-glucuronide,2TMS,isomer #6	CC1(C)CC(O)C2(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)(CO)C5CCC43C)C2C1	5030.6	Semi standard non polar	33892256
Soyasapogenol B 3-O-b-D-glucuronide,2TMS,isomer #7	CC1(C)CC(O)C2(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)(CO)C5CCC43C)C2C1	5123.1	Semi standard non polar	33892256
Soyasapogenol B 3-O-b-D-glucuronide,2TMS,isomer #8	CC1(C)CC(O)C2(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)(CO)C5CCC43C)C2C1	5111.1	Semi standard non polar	33892256
Soyasapogenol B 3-O-b-D-glucuronide,2TMS,isomer #9	CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O[Si](C)(C)C)C(O)C6O)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C1	5131.6	Semi standard non polar	33892256
Soyasapogenol B 3-O-b-D-glucuronide,3TMS,isomer #1	CC1(C)CC(O[Si](C)(C)C)C2(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)(CO)C5CCC43C)C2C1	4840.8	Semi standard non polar	33892256
Soyasapogenol B 3-O-b-D-glucuronide,3TMS,isomer #10	CC1(C)CC(O[Si](C)(C)C)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C1	4921.2	Semi standard non polar	33892256
Soyasapogenol B 3-O-b-D-glucuronide,3TMS,isomer #11	CC1(C)CC(O)C2(C)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)(CO)C5CCC43C)C2C1	4978.8	Semi standard non polar	33892256
Soyasapogenol B 3-O-b-D-glucuronide,3TMS,isomer #12	CC1(C)CC(O)C2(C)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)(CO)C5CCC43C)C2C1	4959.8	Semi standard non polar	33892256
Soyasapogenol B 3-O-b-D-glucuronide,3TMS,isomer #13	CC1(C)CC(O)C2(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)(CO[Si](C)(C)C)C5CCC43C)C2C1	4974.2	Semi standard non polar	33892256
Soyasapogenol B 3-O-b-D-glucuronide,3TMS,isomer #14	CC1(C)CC(O)C2(C)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)(CO)C5CCC43C)C2C1	5075.8	Semi standard non polar	33892256
Soyasapogenol B 3-O-b-D-glucuronide,3TMS,isomer #15	CC1(C)CC(O)C2(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)(CO[Si](C)(C)C)C5CCC43C)C2C1	5071.5	Semi standard non polar	33892256
Soyasapogenol B 3-O-b-D-glucuronide,3TMS,isomer #16	CC1(C)CC(O)C2(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)(CO[Si](C)(C)C)C5CCC43C)C2C1	5054.3	Semi standard non polar	33892256
Soyasapogenol B 3-O-b-D-glucuronide,3TMS,isomer #17	CC1(C)CC(O)C2(C)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)(CO)C5CCC43C)C2C1	4972.1	Semi standard non polar	33892256
Soyasapogenol B 3-O-b-D-glucuronide,3TMS,isomer #18	CC1(C)CC(O)C2(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)(CO[Si](C)(C)C)C5CCC43C)C2C1	4949.8	Semi standard non polar	33892256
Soyasapogenol B 3-O-b-D-glucuronide,3TMS,isomer #19	CC1(C)CC(O)C2(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)(CO[Si](C)(C)C)C5CCC43C)C2C1	5070.8	Semi standard non polar	33892256
Soyasapogenol B 3-O-b-D-glucuronide,3TMS,isomer #2	CC1(C)CC(O[Si](C)(C)C)C2(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)(CO)C5CCC43C)C2C1	4806.9	Semi standard non polar	33892256
Soyasapogenol B 3-O-b-D-glucuronide,3TMS,isomer #20	CC1(C)CC(O)C2(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)(CO[Si](C)(C)C)C5CCC43C)C2C1	4958.8	Semi standard non polar	33892256
Soyasapogenol B 3-O-b-D-glucuronide,3TMS,isomer #3	CC1(C)CC(O[Si](C)(C)C)C2(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)(CO)C5CCC43C)C2C1	4822.5	Semi standard non polar	33892256
Soyasapogenol B 3-O-b-D-glucuronide,3TMS,isomer #4	CC1(C)CC(O[Si](C)(C)C)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O[Si](C)(C)C)C(O)C(O)C6O)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C1	4843.2	Semi standard non polar	33892256
Soyasapogenol B 3-O-b-D-glucuronide,3TMS,isomer #5	CC1(C)CC(O[Si](C)(C)C)C2(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)(CO)C5CCC43C)C2C1	4937.0	Semi standard non polar	33892256
Soyasapogenol B 3-O-b-D-glucuronide,3TMS,isomer #6	CC1(C)CC(O[Si](C)(C)C)C2(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)(CO)C5CCC43C)C2C1	4923.8	Semi standard non polar	33892256
Soyasapogenol B 3-O-b-D-glucuronide,3TMS,isomer #7	CC1(C)CC(O[Si](C)(C)C)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O[Si](C)(C)C)C(O)C6O)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C1	4946.2	Semi standard non polar	33892256
Soyasapogenol B 3-O-b-D-glucuronide,3TMS,isomer #8	CC1(C)CC(O[Si](C)(C)C)C2(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)(CO)C5CCC43C)C2C1	4932.9	Semi standard non polar	33892256
Soyasapogenol B 3-O-b-D-glucuronide,3TMS,isomer #9	CC1(C)CC(O[Si](C)(C)C)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O[Si](C)(C)C)C6O)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C1	4933.2	Semi standard non polar	33892256
Soyasapogenol B 3-O-b-D-glucuronide,1TBDMS,isomer #1	CC1(C)CC(O[Si](C)(C)C(C)(C)C)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(CO)C5CCC43C)C2C1	5294.3	Semi standard non polar	33892256
Soyasapogenol B 3-O-b-D-glucuronide,1TBDMS,isomer #2	CC1(C)CC(O)C2(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)(CO)C5CCC43C)C2C1	5377.2	Semi standard non polar	33892256
Soyasapogenol B 3-O-b-D-glucuronide,1TBDMS,isomer #3	CC1(C)CC(O)C2(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)(CO)C5CCC43C)C2C1	5403.1	Semi standard non polar	33892256
Soyasapogenol B 3-O-b-D-glucuronide,1TBDMS,isomer #4	CC1(C)CC(O)C2(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)(CO)C5CCC43C)C2C1	5372.8	Semi standard non polar	33892256
Soyasapogenol B 3-O-b-D-glucuronide,1TBDMS,isomer #5	CC1(C)CC(O)C2(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)(CO)C5CCC43C)C2C1	5312.0	Semi standard non polar	33892256
Soyasapogenol B 3-O-b-D-glucuronide,1TBDMS,isomer #6	CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC43C)C2C1	5388.5	Semi standard non polar	33892256
Soyasapogenol B 3-O-b-D-glucuronide,2TBDMS,isomer #1	CC1(C)CC(O[Si](C)(C)C(C)(C)C)C2(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)(CO)C5CCC43C)C2C1	5358.8	Semi standard non polar	33892256
Soyasapogenol B 3-O-b-D-glucuronide,2TBDMS,isomer #10	CC1(C)CC(O)C2(C)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)(CO)C5CCC43C)C2C1	5479.4	Semi standard non polar	33892256
Soyasapogenol B 3-O-b-D-glucuronide,2TBDMS,isomer #11	CC1(C)CC(O)C2(C)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)(CO)C5CCC43C)C2C1	5583.7	Semi standard non polar	33892256
Soyasapogenol B 3-O-b-D-glucuronide,2TBDMS,isomer #12	CC1(C)CC(O)C2(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)(CO[Si](C)(C)C(C)(C)C)C5CCC43C)C2C1	5563.1	Semi standard non polar	33892256
Soyasapogenol B 3-O-b-D-glucuronide,2TBDMS,isomer #13	CC1(C)CC(O)C2(C)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)(CO)C5CCC43C)C2C1	5478.4	Semi standard non polar	33892256
Soyasapogenol B 3-O-b-D-glucuronide,2TBDMS,isomer #14	CC1(C)CC(O)C2(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)(CO[Si](C)(C)C(C)(C)C)C5CCC43C)C2C1	5535.4	Semi standard non polar	33892256
Soyasapogenol B 3-O-b-D-glucuronide,2TBDMS,isomer #15	CC1(C)CC(O)C2(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)(CO[Si](C)(C)C(C)(C)C)C5CCC43C)C2C1	5471.3	Semi standard non polar	33892256
Soyasapogenol B 3-O-b-D-glucuronide,2TBDMS,isomer #2	CC1(C)CC(O[Si](C)(C)C(C)(C)C)C2(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)(CO)C5CCC43C)C2C1	5446.8	Semi standard non polar	33892256
Soyasapogenol B 3-O-b-D-glucuronide,2TBDMS,isomer #3	CC1(C)CC(O[Si](C)(C)C(C)(C)C)C2(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)(CO)C5CCC43C)C2C1	5456.2	Semi standard non polar	33892256
Soyasapogenol B 3-O-b-D-glucuronide,2TBDMS,isomer #4	CC1(C)CC(O[Si](C)(C)C(C)(C)C)C2(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)(CO)C5CCC43C)C2C1	5440.2	Semi standard non polar	33892256
Soyasapogenol B 3-O-b-D-glucuronide,2TBDMS,isomer #5	CC1(C)CC(O[Si](C)(C)C(C)(C)C)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC43C)C2C1	5445.4	Semi standard non polar	33892256
Soyasapogenol B 3-O-b-D-glucuronide,2TBDMS,isomer #6	CC1(C)CC(O)C2(C)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)(CO)C5CCC43C)C2C1	5486.1	Semi standard non polar	33892256
Soyasapogenol B 3-O-b-D-glucuronide,2TBDMS,isomer #7	CC1(C)CC(O)C2(C)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)(CO)C5CCC43C)C2C1	5573.5	Semi standard non polar	33892256
Soyasapogenol B 3-O-b-D-glucuronide,2TBDMS,isomer #8	CC1(C)CC(O)C2(C)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)(CO)C5CCC43C)C2C1	5554.6	Semi standard non polar	33892256
Soyasapogenol B 3-O-b-D-glucuronide,2TBDMS,isomer #9	CC1(C)CC(O)C2(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)(CO[Si](C)(C)C(C)(C)C)C5CCC43C)C2C1	5544.5	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 - Soyasapogenol B 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 - Soyasapogenol B 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 - Soyasapogenol B 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 - Soyasapogenol B 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 - Soyasapogenol B 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 - Soyasapogenol B 3-O-b-D-glucuronide GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Soyasapogenol B 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 - Soyasapogenol B 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 - Soyasapogenol B 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 - Soyasapogenol B 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 - Soyasapogenol B 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 - Soyasapogenol B 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 - Soyasapogenol B 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 - Soyasapogenol B 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 - Soyasapogenol B 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 - Soyasapogenol B 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 - Soyasapogenol B 3-O-b-D-glucuronide GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Soyasapogenol B 3-O-b-D-glucuronide GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Soyasapogenol B 3-O-b-D-glucuronide GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Soyasapogenol B 3-O-b-D-glucuronide GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Soyasapogenol B 3-O-b-D-glucuronide GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Soyasapogenol B 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 - Soyasapogenol B 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 - Soyasapogenol B 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 - Soyasapogenol B 3-O-b-D-glucuronide GC-MS (TMS_3_4) - 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 - Soyasapogenol B 3-O-b-D-glucuronide 10V, Positive-QTOF	splash10-066v-0000936000-0d4c0d8cc178d67c386b	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Soyasapogenol B 3-O-b-D-glucuronide 20V, Positive-QTOF	splash10-0006-0100900000-35b402d8cec2c8d4ad6a	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Soyasapogenol B 3-O-b-D-glucuronide 40V, Positive-QTOF	splash10-052f-0213900000-42ad86d4e966e2ff35a6	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Soyasapogenol B 3-O-b-D-glucuronide 10V, Positive-QTOF	splash10-066v-0000936000-0d4c0d8cc178d67c386b	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Soyasapogenol B 3-O-b-D-glucuronide 20V, Positive-QTOF	splash10-0006-0100900000-35b402d8cec2c8d4ad6a	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Soyasapogenol B 3-O-b-D-glucuronide 40V, Positive-QTOF	splash10-052f-0213900000-42ad86d4e966e2ff35a6	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Soyasapogenol B 3-O-b-D-glucuronide 10V, Positive-QTOF	splash10-066v-0000936000-0d4c0d8cc178d67c386b	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Soyasapogenol B 3-O-b-D-glucuronide 20V, Positive-QTOF	splash10-0006-0100900000-35b402d8cec2c8d4ad6a	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Soyasapogenol B 3-O-b-D-glucuronide 40V, Positive-QTOF	splash10-052f-0213900000-42ad86d4e966e2ff35a6	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Soyasapogenol B 3-O-b-D-glucuronide 10V, Negative-QTOF	splash10-05nr-1200749000-3cd4d087a99aa3070d15	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Soyasapogenol B 3-O-b-D-glucuronide 20V, Negative-QTOF	splash10-052r-1100921000-76aed6824d661677334f	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Soyasapogenol B 3-O-b-D-glucuronide 40V, Negative-QTOF	splash10-0a6r-3100900000-7db78b480403e8e851d9	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Soyasapogenol B 3-O-b-D-glucuronide 10V, Negative-QTOF	splash10-05nr-1200749000-3cd4d087a99aa3070d15	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Soyasapogenol B 3-O-b-D-glucuronide 20V, Negative-QTOF	splash10-052r-1100921000-76aed6824d661677334f	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Soyasapogenol B 3-O-b-D-glucuronide 40V, Negative-QTOF	splash10-0a6r-3100900000-7db78b480403e8e851d9	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Soyasapogenol B 3-O-b-D-glucuronide 10V, Negative-QTOF	splash10-05nr-1200749000-3cd4d087a99aa3070d15	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Soyasapogenol B 3-O-b-D-glucuronide 20V, Negative-QTOF	splash10-052r-1100921000-76aed6824d661677334f	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Soyasapogenol B 3-O-b-D-glucuronide 40V, Negative-QTOF	splash10-0a6r-3100900000-7db78b480403e8e851d9	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Soyasapogenol B 3-O-b-D-glucuronide 10V, Positive-QTOF	splash10-00kr-0000629000-3ca259956d0e19b55054	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Soyasapogenol B 3-O-b-D-glucuronide 20V, Positive-QTOF	splash10-00di-0210912000-d9e4ab315ea67e41878a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Soyasapogenol B 3-O-b-D-glucuronide 40V, Positive-QTOF	splash10-0gba-0911400000-f7eba27fe09c01074d80	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Soyasapogenol B 3-O-b-D-glucuronide 10V, Negative-QTOF	splash10-001i-0000009000-7a29ee4135ce2687414c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Soyasapogenol B 3-O-b-D-glucuronide 20V, Negative-QTOF	splash10-001i-2100139000-d87090ede74c5c05526f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Soyasapogenol B 3-O-b-D-glucuronide 40V, Negative-QTOF	splash10-0a4r-9200141000-d099fe3a8f9d3def0688	2021-09-22	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

FDB018882

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

13632903

PDB ID

Not Available

ChEBI ID

176267

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 Soyasapogenol B 3-O-b-D-glucuronide (HMDB0039329)

MOL for HMDB0039329 (Soyasapogenol B 3-O-b-D-glucuronide)

3D MOL for HMDB0039329 (Soyasapogenol B 3-O-b-D-glucuronide)

3D SDF for HMDB0039329 (Soyasapogenol B 3-O-b-D-glucuronide)

3D-SDF for HMDB0039329 (Soyasapogenol B 3-O-b-D-glucuronide)

PDB for HMDB0039329 (Soyasapogenol B 3-O-b-D-glucuronide)

3D PDB for HMDB0039329 (Soyasapogenol B 3-O-b-D-glucuronide)

SMILES for HMDB0039329 (Soyasapogenol B 3-O-b-D-glucuronide)

INCHI for HMDB0039329 (Soyasapogenol B 3-O-b-D-glucuronide)

Structure for HMDB0039329 (Soyasapogenol B 3-O-b-D-glucuronide)

3D Structure for HMDB0039329 (Soyasapogenol B 3-O-b-D-glucuronide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra