Hmdb loader

Showing metabocard for Soyasapogenol B 3-O-[a-L-rhamnosyl-(1->4)-b-D-galactosyl-(1->4)-b-D-glucuronide] (HMDB0041244)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:54:52 UTC
Update Date2022-03-07 02:56:56 UTC
HMDB IDHMDB0041244
Secondary Accession Numbers
  • HMDB41244
Metabolite Identification
Common NameSoyasapogenol B 3-O-[a-L-rhamnosyl-(1->4)-b-D-galactosyl-(1->4)-b-D-glucuronide]
DescriptionSoyasapogenol B 3-O-[a-L-rhamnosyl-(1->4)-b-D-galactosyl-(1->4)-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-[a-L-rhamnosyl-(1->4)-b-D-galactosyl-(1->4)-b-D-glucuronide].
Structure
Data?1563863641
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0041244 (Soyasapogenol B 3-O-[a-L-rhamnosyl-(1->4)-b-D-galactosyl-(1->4)-b-D-glucuronide])


  Mrv0541 02241210472D          

 66 73  0  0  0  0            999 V2000
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M  END
Download

3D MOL for HMDB0041244 (Soyasapogenol B 3-O-[a-L-rhamnosyl-(1->4)-b-D-galactosyl-(1->4)-b-D-glucuronide])

HMDB0041244
     RDKit          3D
Soyasapogenol B 3-O-[a-L-rhamnosyl-(1->4)-b-D-galactosyl-(1->4)-b-D-glucuronide]
144151  0  0  0  0  0  0  0  0999 V2000
   11.1601    1.9456   -0.8058 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4307    1.1957   -1.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3759   -0.8806   -0.9320 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0041244 (Soyasapogenol B 3-O-[a-L-rhamnosyl-(1->4)-b-D-galactosyl-(1->4)-b-D-glucuronide])


  Mrv0541 02241210472D          

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M  END
> <DATABASE_ID>
HMDB0041244

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OC2C(O)C(O)C(OC3C(O)C(O)C(OC4CCC5(C)C(CCC6(C)C5CC=C5C7CC(C)(C)CC(O)C7(C)CCC65C)C4(C)CO)OC3C(O)=O)OC2CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C48H78O18/c1-21-29(52)30(53)33(56)40(61-21)64-36-24(19-49)62-41(34(57)31(36)54)65-37-32(55)35(58)42(66-38(37)39(59)60)63-28-12-13-45(5)25(46(28,6)20-50)11-14-48(8)26(45)10-9-22-23-17-43(2,3)18-27(51)44(23,4)15-16-47(22,48)7/h9,21,23-38,40-42,49-58H,10-20H2,1-8H3,(H,59,60)

> <INCHI_KEY>
XFTMGQAHMHIDIN-UHFFFAOYSA-N

> <FORMULA>
C48H78O18

> <MOLECULAR_WEIGHT>
943.1221

> <EXACT_MASS>
942.518815692

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
102.4511176683458

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-4,5-dihydroxy-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>
2.23

> <JCHEM_LOGP>
0.9462361783333327

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.801283181849355

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.405985374736999

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6765054853622106

> <JCHEM_POLAR_SURFACE_AREA>
294.97999999999996

> <JCHEM_REFRACTIVITY>
230.7611000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.80e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-4,5-dihydroxy-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

$$$$
Download

3D-SDF for HMDB0041244 (Soyasapogenol B 3-O-[a-L-rhamnosyl-(1->4)-b-D-galactosyl-(1->4)-b-D-glucuronide])

HMDB0041244
     RDKit          3D
Soyasapogenol B 3-O-[a-L-rhamnosyl-(1->4)-b-D-galactosyl-(1->4)-b-D-glucuronide]
144151  0  0  0  0  0  0  0  0999 V2000
   11.1601    1.9456   -0.8058 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4307    1.1957   -1.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0859   -0.0075   -1.7285 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3759   -0.8806   -0.9320 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1522   -0.3464   -0.6513 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0603   -1.0170   -1.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1257   -0.2621   -1.9791 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4253   -1.2879   -2.8797 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7221   -0.6935   -3.8990 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2428    0.5780   -1.3855 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5515    0.1643   -0.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4465   -0.6140   -0.5109 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2474   -0.0200   -0.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6116   -0.8429    0.9388 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7833   -0.1354    2.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8349    0.5015    2.5153 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8107   -0.1601    3.2082 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4023   -1.3944    0.7790 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5324   -0.8870   -0.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8320    0.2469    0.2512 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0392    1.1479   -0.8032 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.3709    2.1704   -1.0450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5479    0.7970   -0.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.4243   -0.9707    1.8891 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1717    0.2034   -2.4465 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1924   -2.0173    1.0139 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1407   -1.0701    0.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2526   -2.4059    0.7235 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.0231   -0.4854    1.6065 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3018    1.0514    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5630    1.5938   -0.2143 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8778    1.6730    0.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3435    1.7893   -1.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.9974    1.8198   -1.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3185   -1.8311   -1.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4047   -1.9194   -1.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2406   -1.8984   -3.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8225   -1.9925   -2.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1529    1.1186    0.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3041   -1.7732    1.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 68  1  0
  1 69  1  0
  2 70  1  0
  4 71  1  0
  6 72  1  0
  7 73  1  0
  8 74  1  0
  8 75  1  0
  9 76  1  0
 11 77  1  0
 13 78  1  0
 14 79  1  0
 17 80  1  0
 19 81  1  0
 21 82  1  0
 22 83  1  0
 22 84  1  0
 23 85  1  0
 23 86  1  0
 25 87  1  0
 25 88  1  0
 25 89  1  0
 26 90  1  0
 27 91  1  0
 27 92  1  0
 28 93  1  0
 28 94  1  0
 30 95  1  0
 30 96  1  0
 30 97  1  0
 31 98  1  0
 32 99  1  0
 32100  1  0
 33101  1  0
 35102  1  0
 36103  1  0
 36104  1  0
 38105  1  0
 38106  1  0
 38107  1  0
 39108  1  0
 39109  1  0
 39110  1  0
 40111  1  0
 40112  1  0
 41113  1  0
 42114  1  0
 44115  1  0
 44116  1  0
 44117  1  0
 45118  1  0
 45119  1  0
 46120  1  0
 46121  1  0
 48122  1  0
 48123  1  0
 48124  1  0
 50125  1  0
 50126  1  0
 50127  1  0
 51128  1  0
 51129  1  0
 52130  1  0
 53131  1  0
 54132  1  0
 55133  1  0
 56134  1  0
 57135  1  0
 58136  1  0
 59137  1  0
 60138  1  0
 61139  1  0
 62140  1  0
 63141  1  0
 64142  1  0
 65143  1  0
 66144  1  0
M  END
Download

PDB for HMDB0041244 (Soyasapogenol B 3-O-[a-L-rhamnosyl-(1->4)-b-D-galactosyl-(1->4)-b-D-glucuronide])

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      13.337   3.802   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.337   2.262   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      14.669   1.492   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -1.333  -4.665   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.333  -3.125   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.668  -2.355   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -4.000  -3.125   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       5.334   0.725   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.334  -0.815   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.000  -0.045   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.668  -0.815   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.668  -2.355   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.333  -3.125   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.001  -2.355   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.001  -0.815   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.333  -0.045   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.668  -0.815   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -4.000  -0.045   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -5.334  -0.815   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -5.334  -2.355   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -6.669  -3.125   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.669  -4.665   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -8.001  -5.434   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -6.669   1.492   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -6.669  -0.045   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -8.001  -0.815   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -9.336  -0.045   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      10.668   3.802   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.668   2.262   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.336   1.492   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.001   2.262   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.669   1.492   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.669  -0.045   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.001  -0.815   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      13.337   0.725   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.002   1.492   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      12.002  -0.045   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.668  -0.815   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.336  -0.045   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.336  -1.587   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -0.001   2.262   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -1.333   1.492   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -2.668   2.262   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       8.001  -2.355   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.669  -3.125   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.334  -2.355   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       4.000  -3.125   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       4.991  -4.305   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       3.012  -4.305   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       3.538  -5.753   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      12.993   5.753   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      12.002   4.572   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      11.012   5.753   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -8.001  -2.355   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -9.336  -3.125   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0     -10.668  -2.355   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0     -10.668  -0.815   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0     -12.002  -0.045   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0     -12.002   1.492   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0     -12.002  -4.665   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0     -12.002  -3.125   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0     -13.337  -2.355   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0     -13.337  -0.815   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0     -14.669  -0.045   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0     -14.669  -3.125   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0       8.771  -2.149   0.000  0.00  0.00           C+0
CONECT    1    2   52                                                       
CONECT    2    1    3   36                                                  
CONECT    3    2                                                            
CONECT    4    5                                                            
CONECT    5    4    6   14                                                  
CONECT    6    5    7   17                                                  
CONECT    7    6                                                            
CONECT    8    9                                                            
CONECT    9    8   10   33   46                                             
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   47                                                  
CONECT   13   12   14                                                       
CONECT   14    5   13   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   42                                                  
CONECT   17    6   16   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   25                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   54                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   25                                                            
CONECT   25   19   24   26                                                  
CONECT   26   25   27   54                                                  
CONECT   27   26                                                            
CONECT   28   29   52                                                       
CONECT   29   28   30   36                                                  
CONECT   30   29   31   39                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33    9   32   34                                                  
CONECT   34   33   39   44   66                                             
CONECT   35   36                                                            
CONECT   36    2   29   35   37                                             
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   30   34   38   40                                             
CONECT   40   39                                                            
CONECT   41   42                                                            
CONECT   42   16   41   43                                                  
CONECT   43   42                                                            
CONECT   44   34   45                                                       
CONECT   45   44   46                                                       
CONECT   46    9   45   47                                                  
CONECT   47   12   46   48   49                                             
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49                                                            
CONECT   51   52                                                            
CONECT   52    1   28   51   53                                             
CONECT   53   52                                                            
CONECT   54   21   26   55                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57   61                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59   63                                                  
CONECT   59   58                                                            
CONECT   60   61                                                            
CONECT   61   56   60   62                                                  
CONECT   62   61   63   65                                                  
CONECT   63   58   62   64                                                  
CONECT   64   63                                                            
CONECT   65   62                                                            
CONECT   66   34                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  146    0
END
Download

3D PDB for HMDB0041244 (Soyasapogenol B 3-O-[a-L-rhamnosyl-(1->4)-b-D-galactosyl-(1->4)-b-D-glucuronide])

COMPND    HMDB0041244
HETATM    1  C1  UNL     1      11.160   1.946  -0.806  1.00  0.00           C  
HETATM    2  C2  UNL     1      12.431   1.196  -1.199  1.00  0.00           C  
HETATM    3  O1  UNL     1      12.086  -0.007  -1.728  1.00  0.00           O  
HETATM    4  C3  UNL     1      11.376  -0.881  -0.932  1.00  0.00           C  
HETATM    5  O2  UNL     1      10.152  -0.346  -0.651  1.00  0.00           O  
HETATM    6  C4  UNL     1       9.060  -1.017  -1.106  1.00  0.00           C  
HETATM    7  C5  UNL     1       8.126  -0.262  -1.979  1.00  0.00           C  
HETATM    8  C6  UNL     1       7.425  -1.288  -2.880  1.00  0.00           C  
HETATM    9  O3  UNL     1       6.722  -0.694  -3.899  1.00  0.00           O  
HETATM   10  O4  UNL     1       7.243   0.578  -1.386  1.00  0.00           O  
HETATM   11  C7  UNL     1       6.551   0.164  -0.290  1.00  0.00           C  
HETATM   12  O5  UNL     1       5.446  -0.614  -0.511  1.00  0.00           O  
HETATM   13  C8  UNL     1       4.247  -0.020  -0.113  1.00  0.00           C  
HETATM   14  C9  UNL     1       3.612  -0.843   0.939  1.00  0.00           C  
HETATM   15  C10 UNL     1       3.783  -0.135   2.254  1.00  0.00           C  
HETATM   16  O6  UNL     1       4.835   0.502   2.515  1.00  0.00           O  
HETATM   17  O7  UNL     1       2.811  -0.160   3.208  1.00  0.00           O  
HETATM   18  O8  UNL     1       2.402  -1.394   0.779  1.00  0.00           O  
HETATM   19  C11 UNL     1       1.532  -0.887  -0.124  1.00  0.00           C  
HETATM   20  O9  UNL     1       0.832   0.247   0.251  1.00  0.00           O  
HETATM   21  C12 UNL     1      -0.528   0.158   0.219  1.00  0.00           C  
HETATM   22  C13 UNL     1      -1.039   1.148  -0.803  1.00  0.00           C  
HETATM   23  C14 UNL     1      -2.531   0.853  -0.919  1.00  0.00           C  
HETATM   24  C15 UNL     1      -3.294   1.134   0.344  1.00  0.00           C  
HETATM   25  C16 UNL     1      -3.234   2.659   0.540  1.00  0.00           C  
HETATM   26  C17 UNL     1      -2.668   0.462   1.548  1.00  0.00           C  
HETATM   27  C18 UNL     1      -3.335  -0.868   1.816  1.00  0.00           C  
HETATM   28  C19 UNL     1      -4.798  -0.922   1.803  1.00  0.00           C  
HETATM   29  C20 UNL     1      -5.515   0.335   1.327  1.00  0.00           C  
HETATM   30  C21 UNL     1      -5.519   1.253   2.542  1.00  0.00           C  
HETATM   31  C22 UNL     1      -4.718   0.796   0.168  1.00  0.00           C  
HETATM   32  C23 UNL     1      -4.844  -0.299  -0.897  1.00  0.00           C  
HETATM   33  C24 UNL     1      -6.307  -0.378  -1.296  1.00  0.00           C  
HETATM   34  C25 UNL     1      -7.274  -0.187  -0.435  1.00  0.00           C  
HETATM   35  C26 UNL     1      -8.668  -0.271  -0.898  1.00  0.00           C  
HETATM   36  C27 UNL     1      -9.390  -1.538  -0.922  1.00  0.00           C  
HETATM   37  C28 UNL     1     -10.597  -1.334  -1.812  1.00  0.00           C  
HETATM   38  C29 UNL     1     -11.590  -2.437  -1.440  1.00  0.00           C  
HETATM   39  C30 UNL     1     -10.166  -1.651  -3.251  1.00  0.00           C  
HETATM   40  C31 UNL     1     -11.265  -0.040  -1.807  1.00  0.00           C  
HETATM   41  C32 UNL     1     -10.469   1.199  -1.467  1.00  0.00           C  
HETATM   42  O10 UNL     1     -11.371   2.170  -1.045  1.00  0.00           O  
HETATM   43  C33 UNL     1      -9.548   0.797  -0.284  1.00  0.00           C  
HETATM   44  C34 UNL     1     -10.510   0.414   0.756  1.00  0.00           C  
HETATM   45  C35 UNL     1      -8.621   1.867   0.133  1.00  0.00           C  
HETATM   46  C36 UNL     1      -7.683   1.443   1.243  1.00  0.00           C  
HETATM   47  C37 UNL     1      -6.949   0.132   0.969  1.00  0.00           C  
HETATM   48  C38 UNL     1      -7.424  -0.971   1.889  1.00  0.00           C  
HETATM   49  C39 UNL     1      -1.192   0.354   1.552  1.00  0.00           C  
HETATM   50  C40 UNL     1      -0.838  -0.881   2.408  1.00  0.00           C  
HETATM   51  C41 UNL     1      -0.466   1.460   2.295  1.00  0.00           C  
HETATM   52  O11 UNL     1      -0.441   2.672   1.670  1.00  0.00           O  
HETATM   53  C42 UNL     1       2.275  -0.750  -1.434  1.00  0.00           C  
HETATM   54  O12 UNL     1       1.536  -0.526  -2.541  1.00  0.00           O  
HETATM   55  C43 UNL     1       3.374   0.282  -1.315  1.00  0.00           C  
HETATM   56  O13 UNL     1       4.172   0.203  -2.447  1.00  0.00           O  
HETATM   57  C44 UNL     1       7.492  -0.402   0.738  1.00  0.00           C  
HETATM   58  O14 UNL     1       8.303   0.631   1.192  1.00  0.00           O  
HETATM   59  C45 UNL     1       8.283  -1.518   0.094  1.00  0.00           C  
HETATM   60  O15 UNL     1       9.192  -2.017   1.014  1.00  0.00           O  
HETATM   61  C46 UNL     1      12.141  -1.070   0.353  1.00  0.00           C  
HETATM   62  O16 UNL     1      12.253  -2.406   0.724  1.00  0.00           O  
HETATM   63  C47 UNL     1      13.505  -0.419   0.302  1.00  0.00           C  
HETATM   64  O17 UNL     1      14.023  -0.485   1.606  1.00  0.00           O  
HETATM   65  C48 UNL     1      13.302   1.051   0.002  1.00  0.00           C  
HETATM   66  O18 UNL     1      14.563   1.594  -0.214  1.00  0.00           O  
HETATM   67  H1  UNL     1      10.878   1.673   0.212  1.00  0.00           H  
HETATM   68  H2  UNL     1      10.344   1.789  -1.517  1.00  0.00           H  
HETATM   69  H3  UNL     1      11.372   3.039  -0.803  1.00  0.00           H  
HETATM   70  H4  UNL     1      12.997   1.820  -1.937  1.00  0.00           H  
HETATM   71  H5  UNL     1      11.318  -1.831  -1.519  1.00  0.00           H  
HETATM   72  H6  UNL     1       9.405  -1.919  -1.652  1.00  0.00           H  
HETATM   73  H7  UNL     1       8.684   0.372  -2.744  1.00  0.00           H  
HETATM   74  H8  UNL     1       8.241  -1.898  -3.343  1.00  0.00           H  
HETATM   75  H9  UNL     1       6.822  -1.993  -2.273  1.00  0.00           H  
HETATM   76  H10 UNL     1       6.379  -1.405  -4.479  1.00  0.00           H  
HETATM   77  H11 UNL     1       6.153   1.119   0.189  1.00  0.00           H  
HETATM   78  H12 UNL     1       4.509   0.983   0.301  1.00  0.00           H  
HETATM   79  H13 UNL     1       4.304  -1.773   1.115  1.00  0.00           H  
HETATM   80  H14 UNL     1       2.978   0.012   4.179  1.00  0.00           H  
HETATM   81  H15 UNL     1       0.744  -1.682  -0.352  1.00  0.00           H  
HETATM   82  H16 UNL     1      -0.802  -0.859  -0.129  1.00  0.00           H  
HETATM   83  H17 UNL     1      -0.787   2.177  -0.614  1.00  0.00           H  
HETATM   84  H18 UNL     1      -0.631   0.870  -1.792  1.00  0.00           H  
HETATM   85  H19 UNL     1      -2.911   1.493  -1.723  1.00  0.00           H  
HETATM   86  H20 UNL     1      -2.524  -0.220  -1.206  1.00  0.00           H  
HETATM   87  H21 UNL     1      -3.108   2.959   1.575  1.00  0.00           H  
HETATM   88  H22 UNL     1      -4.208   3.131   0.198  1.00  0.00           H  
HETATM   89  H23 UNL     1      -2.476   3.142  -0.079  1.00  0.00           H  
HETATM   90  H24 UNL     1      -2.900   1.130   2.405  1.00  0.00           H  
HETATM   91  H25 UNL     1      -2.892  -1.598   1.067  1.00  0.00           H  
HETATM   92  H26 UNL     1      -2.959  -1.235   2.794  1.00  0.00           H  
HETATM   93  H27 UNL     1      -5.198  -1.103   2.847  1.00  0.00           H  
HETATM   94  H28 UNL     1      -5.110  -1.837   1.252  1.00  0.00           H  
HETATM   95  H29 UNL     1      -5.239   2.281   2.334  1.00  0.00           H  
HETATM   96  H30 UNL     1      -4.976   0.795   3.426  1.00  0.00           H  
HETATM   97  H31 UNL     1      -6.546   1.327   3.021  1.00  0.00           H  
HETATM   98  H32 UNL     1      -5.254   1.677  -0.291  1.00  0.00           H  
HETATM   99  H33 UNL     1      -4.578  -1.286  -0.595  1.00  0.00           H  
HETATM  100  H34 UNL     1      -4.363   0.102  -1.823  1.00  0.00           H  
HETATM  101  H35 UNL     1      -6.536  -0.603  -2.320  1.00  0.00           H  
HETATM  102  H36 UNL     1      -8.634   0.022  -2.019  1.00  0.00           H  
HETATM  103  H37 UNL     1      -8.734  -2.293  -1.463  1.00  0.00           H  
HETATM  104  H38 UNL     1      -9.621  -2.038   0.028  1.00  0.00           H  
HETATM  105  H39 UNL     1     -11.381  -2.820  -0.422  1.00  0.00           H  
HETATM  106  H40 UNL     1     -12.622  -2.012  -1.411  1.00  0.00           H  
HETATM  107  H41 UNL     1     -11.527  -3.303  -2.130  1.00  0.00           H  
HETATM  108  H42 UNL     1      -9.510  -2.525  -3.289  1.00  0.00           H  
HETATM  109  H43 UNL     1      -9.722  -0.753  -3.737  1.00  0.00           H  
HETATM  110  H44 UNL     1     -11.118  -1.858  -3.799  1.00  0.00           H  
HETATM  111  H45 UNL     1     -11.697   0.157  -2.831  1.00  0.00           H  
HETATM  112  H46 UNL     1     -12.189  -0.113  -1.159  1.00  0.00           H  
HETATM  113  H47 UNL     1      -9.902   1.594  -2.308  1.00  0.00           H  
HETATM  114  H48 UNL     1     -11.095   2.636  -0.240  1.00  0.00           H  
HETATM  115  H49 UNL     1     -10.218   0.913   1.728  1.00  0.00           H  
HETATM  116  H50 UNL     1     -11.562   0.812   0.609  1.00  0.00           H  
HETATM  117  H51 UNL     1     -10.650  -0.632   0.999  1.00  0.00           H  
HETATM  118  H52 UNL     1      -9.157   2.744   0.490  1.00  0.00           H  
HETATM  119  H53 UNL     1      -8.018   2.212  -0.756  1.00  0.00           H  
HETATM  120  H54 UNL     1      -6.983   2.310   1.309  1.00  0.00           H  
HETATM  121  H55 UNL     1      -8.316   1.311   2.140  1.00  0.00           H  
HETATM  122  H56 UNL     1      -7.129  -0.790   2.944  1.00  0.00           H  
HETATM  123  H57 UNL     1      -7.042  -1.930   1.489  1.00  0.00           H  
HETATM  124  H58 UNL     1      -8.515  -1.115   1.932  1.00  0.00           H  
HETATM  125  H59 UNL     1      -1.122  -0.720   3.470  1.00  0.00           H  
HETATM  126  H60 UNL     1      -1.117  -1.820   1.964  1.00  0.00           H  
HETATM  127  H61 UNL     1       0.293  -0.837   2.440  1.00  0.00           H  
HETATM  128  H62 UNL     1      -0.916   1.521   3.335  1.00  0.00           H  
HETATM  129  H63 UNL     1       0.592   1.192   2.497  1.00  0.00           H  
HETATM  130  H64 UNL     1       0.469   3.024   1.471  1.00  0.00           H  
HETATM  131  H65 UNL     1       2.808  -1.739  -1.567  1.00  0.00           H  
HETATM  132  H66 UNL     1       1.668   0.358  -2.950  1.00  0.00           H  
HETATM  133  H67 UNL     1       2.924   1.285  -1.282  1.00  0.00           H  
HETATM  134  H68 UNL     1       3.684   0.332  -3.285  1.00  0.00           H  
HETATM  135  H69 UNL     1       7.007  -0.843   1.620  1.00  0.00           H  
HETATM  136  H70 UNL     1       7.775   1.444   1.244  1.00  0.00           H  
HETATM  137  H71 UNL     1       7.545  -2.300  -0.195  1.00  0.00           H  
HETATM  138  H72 UNL     1       8.866  -1.971   1.944  1.00  0.00           H  
HETATM  139  H73 UNL     1      11.585  -0.559   1.162  1.00  0.00           H  
HETATM  140  H74 UNL     1      12.493  -2.420   1.692  1.00  0.00           H  
HETATM  141  H75 UNL     1      14.213  -0.910  -0.364  1.00  0.00           H  
HETATM  142  H76 UNL     1      14.453  -1.362   1.792  1.00  0.00           H  
HETATM  143  H77 UNL     1      12.895   1.554   0.906  1.00  0.00           H  
HETATM  144  H78 UNL     1      14.640   1.811  -1.173  1.00  0.00           H  
CONECT    1    2   67   68   69
CONECT    2    3   65   70
CONECT    3    4
CONECT    4    5   61   71
CONECT    5    6
CONECT    6    7   59   72
CONECT    7    8   10   73
CONECT    8    9   74   75
CONECT    9   76
CONECT   10   11
CONECT   11   12   57   77
CONECT   12   13
CONECT   13   14   55   78
CONECT   14   15   18   79
CONECT   15   16   16   17
CONECT   17   80
CONECT   18   19
CONECT   19   20   53   81
CONECT   20   21
CONECT   21   22   49   82
CONECT   22   23   83   84
CONECT   23   24   85   86
CONECT   24   25   26   31
CONECT   25   87   88   89
CONECT   26   27   49   90
CONECT   27   28   91   92
CONECT   28   29   93   94
CONECT   29   30   31   47
CONECT   30   95   96   97
CONECT   31   32   98
CONECT   32   33   99  100
CONECT   33   34   34  101
CONECT   34   35   47
CONECT   35   36   43  102
CONECT   36   37  103  104
CONECT   37   38   39   40
CONECT   38  105  106  107
CONECT   39  108  109  110
CONECT   40   41  111  112
CONECT   41   42   43  113
CONECT   42  114
CONECT   43   44   45
CONECT   44  115  116  117
CONECT   45   46  118  119
CONECT   46   47  120  121
CONECT   47   48
CONECT   48  122  123  124
CONECT   49   50   51
CONECT   50  125  126  127
CONECT   51   52  128  129
CONECT   52  130
CONECT   53   54   55  131
CONECT   54  132
CONECT   55   56  133
CONECT   56  134
CONECT   57   58   59  135
CONECT   58  136
CONECT   59   60  137
CONECT   60  138
CONECT   61   62   63  139
CONECT   62  140
CONECT   63   64   65  141
CONECT   64  142
CONECT   65   66  143
CONECT   66  144
END
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SMILES for HMDB0041244 (Soyasapogenol B 3-O-[a-L-rhamnosyl-(1->4)-b-D-galactosyl-(1->4)-b-D-glucuronide])

CC1OC(OC2C(O)C(O)C(OC3C(O)C(O)C(OC4CCC5(C)C(CCC6(C)C5CC=C5C7CC(C)(C)CC(O)C7(C)CCC65C)C4(C)CO)OC3C(O)=O)OC2CO)C(O)C(O)C1O
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INCHI for HMDB0041244 (Soyasapogenol B 3-O-[a-L-rhamnosyl-(1->4)-b-D-galactosyl-(1->4)-b-D-glucuronide])

InChI=1S/C48H78O18/c1-21-29(52)30(53)33(56)40(61-21)64-36-24(19-49)62-41(34(57)31(36)54)65-37-32(55)35(58)42(66-38(37)39(59)60)63-28-12-13-45(5)25(46(28,6)20-50)11-14-48(8)26(45)10-9-22-23-17-43(2,3)18-27(51)44(23,4)15-16-47(22,48)7/h9,21,23-38,40-42,49-58H,10-20H2,1-8H3,(H,59,60)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
3-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-4,5-dihydroxy-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-carboxylateGenerator
Chemical FormulaC48H78O18
Average Molecular Weight943.1221
Monoisotopic Molecular Weight942.518815692
IUPAC Name3-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-4,5-dihydroxy-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 Name3-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-4,5-dihydroxy-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 NumberNot Available
SMILES
CC1OC(OC2C(O)C(O)C(OC3C(O)C(O)C(OC4CCC5(C)C(CCC6(C)C5CC=C5C7CC(C)(C)CC(O)C7(C)CCC65C)C4(C)CO)OC3C(O)=O)OC2CO)C(O)C(O)C1O
InChI Identifier
InChI=1S/C48H78O18/c1-21-29(52)30(53)33(56)40(61-21)64-36-24(19-49)62-41(34(57)31(36)54)65-37-32(55)35(58)42(66-38(37)39(59)60)63-28-12-13-45(5)25(46(28,6)20-50)11-14-48(8)26(45)10-9-22-23-17-43(2,3)18-27(51)44(23,4)15-16-47(22,48)7/h9,21,23-38,40-42,49-58H,10-20H2,1-8H3,(H,59,60)
InChI KeyXFTMGQAHMHIDIN-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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTerpene glycosides
Direct ParentTriterpene saponins
Alternative Parents
Substituents
  • Triterpene saponin
  • Triterpenoid
  • Oligosaccharide
  • Steroid
  • Fatty acyl glycoside
  • 1-o-glucuronide
  • O-glucuronide
  • Glucuronic acid or derivatives
  • Glycosyl compound
  • O-glycosyl compound
  • Fatty acyl
  • Pyran
  • Oxane
  • Cyclic alcohol
  • Secondary alcohol
  • Monocarboxylic acid or derivatives
  • Oxacycle
  • Acetal
  • Organoheterocyclic compound
  • Carboxylic acid
  • Carboxylic acid derivative
  • Polyol
  • Organooxygen compound
  • Organic oxygen compound
  • Primary alcohol
  • Organic oxide
  • Hydrocarbon derivative
  • Carbonyl group
  • Alcohol
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point268 - 270 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.18 g/LALOGPS
logP2.23ALOGPS
logP0.95ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)3.41ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count18ChemAxon
Hydrogen Donor Count11ChemAxon
Polar Surface Area294.98 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity230.76 m³·mol⁻¹ChemAxon
Polarizability102.45 ųChemAxon
Number of Rings8ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+283.79530932474
DeepCCS[M-H]-281.45830932474
DeepCCS[M-2H]-315.18830932474
DeepCCS[M+Na]+289.78530932474
AllCCS[M+H]+303.632859911
AllCCS[M+H-H2O]+303.932859911
AllCCS[M+NH4]+303.332859911
AllCCS[M+Na]+303.232859911
AllCCS[M-H]-256.332859911
AllCCS[M+Na-2H]-262.632859911
AllCCS[M+HCOO]-269.532859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
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, 2022.6.42 minutes32390414
Predicted by Siyang on May 30, 202215.4382 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.22 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid173.0 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid3433.9 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid143.1 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid191.9 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid187.7 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid222.6 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid485.7 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid736.2 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)483.4 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1059.8 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid643.8 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1776.2 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid443.0 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid453.7 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate295.7 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA325.7 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water13.3 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Soyasapogenol B 3-O-[a-L-rhamnosyl-(1->4)-b-D-galactosyl-(1->4)-b-D-glucuronide] 10V, Positive-QTOFsplash10-056u-0000906608-0c46b3058208845668be2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Soyasapogenol B 3-O-[a-L-rhamnosyl-(1->4)-b-D-galactosyl-(1->4)-b-D-glucuronide] 20V, Positive-QTOFsplash10-05ox-0100904301-4a85b9ce8848b30d19672017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Soyasapogenol B 3-O-[a-L-rhamnosyl-(1->4)-b-D-galactosyl-(1->4)-b-D-glucuronide] 40V, Positive-QTOFsplash10-0a6r-0301903100-d2715f2a12b80b3f1d6a2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Soyasapogenol B 3-O-[a-L-rhamnosyl-(1->4)-b-D-galactosyl-(1->4)-b-D-glucuronide] 10V, Negative-QTOFsplash10-05ic-1101804339-06d6cd39b81cf20a08032017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Soyasapogenol B 3-O-[a-L-rhamnosyl-(1->4)-b-D-galactosyl-(1->4)-b-D-glucuronide] 20V, Negative-QTOFsplash10-0a70-1201914312-89d74235b27556bf32592017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Soyasapogenol B 3-O-[a-L-rhamnosyl-(1->4)-b-D-galactosyl-(1->4)-b-D-glucuronide] 40V, Negative-QTOFsplash10-0a6r-1300911000-7a904ea24d3d71e012872017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Soyasapogenol B 3-O-[a-L-rhamnosyl-(1->4)-b-D-galactosyl-(1->4)-b-D-glucuronide] 10V, Negative-QTOFsplash10-0006-0000000119-ad438ec28bf040a498b22021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Soyasapogenol B 3-O-[a-L-rhamnosyl-(1->4)-b-D-galactosyl-(1->4)-b-D-glucuronide] 20V, Negative-QTOFsplash10-002e-5700003923-25aea0a080c295ad1f642021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Soyasapogenol B 3-O-[a-L-rhamnosyl-(1->4)-b-D-galactosyl-(1->4)-b-D-glucuronide] 40V, Negative-QTOFsplash10-00o0-7710069230-eb6b88e3fe354d785a6e2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Soyasapogenol B 3-O-[a-L-rhamnosyl-(1->4)-b-D-galactosyl-(1->4)-b-D-glucuronide] 10V, Positive-QTOFsplash10-002f-0101301509-f75e60d370e0c6211f0e2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Soyasapogenol B 3-O-[a-L-rhamnosyl-(1->4)-b-D-galactosyl-(1->4)-b-D-glucuronide] 20V, Positive-QTOFsplash10-004i-0712502903-616fedac9becc0b47cfa2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Soyasapogenol B 3-O-[a-L-rhamnosyl-(1->4)-b-D-galactosyl-(1->4)-b-D-glucuronide] 40V, Positive-QTOFsplash10-002u-6950007802-0e623241bf47afebe9672021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
Biospecimen Locations
  • Blood
  • Urine
Tissue Locations
  • Kidney
  • Liver
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB021152
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131753083
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. 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 ]
  3. 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 ]
  4. 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 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.