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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:32:57 UTC

Update Date

2022-03-07 02:54:11 UTC

HMDB ID

HMDB0034652

Secondary Accession Numbers

HMDB34652

Metabolite Identification

Common Name

Soyasapogenol E

Description

Soyasapogenol E belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a small amount of articles have been published on Soyasapogenol E.

Structure

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


  Mrv0541 05061307592D          

 33 37  0  0  0  0            999 V2000
    4.6207   -1.8367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6813   -1.8367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8654   -4.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5786   -4.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3944   -7.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0076   -3.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2931   -4.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2931   -6.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0127   -4.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
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 30 21  1  0  0  0  0
 31 22  2  0  0  0  0
 27 32  1  0  0  0  0
 28 33  1  0  0  0  0
M  END

HMDB0034652
     RDKit          3D
Soyasapogenol E
 81 85  0  0  0  0  0  0  0  0999 V2000
    4.8590    1.7467    1.7989 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061307592D          

 33 37  0  0  0  0            999 V2000
    4.6207   -1.8367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 25 10  1  0  0  0  0
 25 19  1  0  0  0  0
 25 20  1  0  0  0  0
 26  5  1  0  0  0  0
 26 16  1  0  0  0  0
 26 19  1  0  0  0  0
 26 21  1  0  0  0  0
 27 13  1  0  0  0  0
 27 17  1  0  0  0  0
 28 11  1  0  0  0  0
 28 20  1  0  0  0  0
 28 27  1  0  0  0  0
 29 16  1  0  0  0  0
 30 21  1  0  0  0  0
 31 22  2  0  0  0  0
 27 32  1  0  0  0  0
 28 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034652

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CCC2(C)C(=O)C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O3/c1-25(2)16-20-19-8-9-22-27(4)12-11-23(32)28(5,18-31)21(27)10-13-30(22,7)29(19,6)15-14-26(20,3)24(33)17-25/h8,20-23,31-32H,9-18H2,1-7H3

> <INCHI_KEY>
FNRBOAGVUNHDIL-UHFFFAOYSA-N

> <FORMULA>
C30H48O3

> <MOLECULAR_WEIGHT>
456.7003

> <EXACT_MASS>
456.360345402

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
55.2864823847597

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10-hydroxy-9-(hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-4-one

> <ALOGPS_LOGP>
6.05

> <JCHEM_LOGP>
5.4550863163333325

> <ALOGPS_LOGS>
-5.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.270342745780184

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.485961382940463

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7854425934406057

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
134.37519999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.74e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-hydroxy-9-(hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamethyl-3,5,6,7,8,8a,10,11,12,12b,13,14b-dodecahydro-1H-picen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034652
     RDKit          3D
Soyasapogenol E
 81 85  0  0  0  0  0  0  0  0999 V2000
    4.8590    1.7467    1.7989 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421    1.2029    0.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9639    2.2119   -0.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7489   -0.0985    0.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9116   -1.2959    0.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2718   -2.3637    0.5521 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6365   -1.1536   -0.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0873   -0.7385   -2.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8824   -2.4090   -0.6810 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951   -2.3228   -0.9068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7825   -1.2274   -0.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2232   -1.6242    1.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5592   -0.0034   -0.3666 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0261    0.9416   -1.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3338    0.9232   -1.5890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2835   -0.0377   -0.9329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3806    0.8033   -0.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7905    2.1161    0.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2869    1.2837   -1.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4546    2.0651   -0.9320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3845    1.1711   -0.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9451    1.9410    0.8452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6869   -0.0366    0.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0028   -1.2934   -0.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3633   -0.2607    1.7556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2064    0.8354    2.5733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2405    0.1843    0.6943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6891   -1.0590    1.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1866   -0.9354    1.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6891   -1.1123   -0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1821   -2.4890   -0.6242 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9517    0.0159    0.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7369    1.2376   -0.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9438    0.9018    2.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6429    2.4747    2.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8860    2.2169    1.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424    3.2539   -0.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0277    2.0367   -0.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8108    2.0594   -1.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1949   -0.2360    1.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6077   -0.1251   -0.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3458   -1.6403   -2.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3221   -0.2013   -2.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0068   -0.1225   -1.9850 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1716   -3.0892    0.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2686   -2.9624   -1.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2075   -2.1943   -1.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9669   -3.2760   -0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0050   -0.8221    2.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3270   -1.7840    1.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8300   -2.6259    1.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6632    1.8250   -1.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2165    0.7293   -2.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7159    1.9816   -1.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7979   -0.5491   -1.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7300    2.0745    0.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2776    2.3295    1.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0060    2.9870   -0.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6606    2.0455   -2.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5101    0.5211   -2.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0521    2.8659   -0.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9816    2.5027   -1.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2455    0.8212   -0.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9251    1.9452    0.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9412   -2.2176    0.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1017   -1.2476   -0.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3835   -1.4636   -1.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9929   -1.2036    2.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4691   -0.3607    1.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0101    1.0968    3.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2974    0.9141    1.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9717   -1.1366    2.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0405   -2.0003    0.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8806    0.0463    1.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8130   -1.6748    2.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9541   -3.2969    0.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6715   -2.6428   -1.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2656   -2.4380   -0.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1167   -0.0516    1.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7894    1.4011   -1.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1635    2.1134    0.0835 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  2  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
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 23 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 13 32  1  0
 32 33  1  0
 33  2  1  0
 32  7  1  0
 30 11  1  0
 30 16  1  0
 27 17  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  8 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 12 49  1  0
 12 50  1  0
 12 51  1  0
 14 52  1  0
 15 53  1  0
 15 54  1  0
 16 55  1  0
 18 56  1  0
 18 57  1  0
 18 58  1  0
 19 59  1  0
 19 60  1  0
 20 61  1  0
 20 62  1  0
 21 63  1  0
 22 64  1  0
 24 65  1  0
 24 66  1  0
 24 67  1  0
 25 68  1  0
 25 69  1  0
 26 70  1  0
 27 71  1  0
 28 72  1  0
 28 73  1  0
 29 74  1  0
 29 75  1  0
 31 76  1  0
 31 77  1  0
 31 78  1  0
 32 79  1  0
 33 80  1  0
 33 81  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       8.625  -3.429   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.605  -3.429   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.949  -8.458   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.947  -8.458   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.603 -13.488   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.614  -6.918   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.280  -7.688   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.280 -12.308   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.279  -9.998   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.613  -9.228   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.614 -11.538   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.615  -9.228   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.281  -9.998   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.281  -5.378   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.949  -5.378   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.623 -13.488   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.948  -7.688   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.281  -6.918   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.947 -11.538   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.280  -9.228   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.279 -11.538   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.949  -6.918   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.615  -4.608   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.615  -7.688   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.947  -9.998   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.613 -12.308   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.948  -9.228   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.614  -9.998   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.150 -14.935   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -1.054 -12.308   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      12.282  -7.688   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       6.948 -10.768   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.624  -8.458   0.000  0.00  0.00           C+0
CONECT    1   23                                                            
CONECT    2   23                                                            
CONECT    3   24                                                            
CONECT    4   25                                                            
CONECT    5   26                                                            
CONECT    6    7   17                                                       
CONECT    7    6   20                                                       
CONECT    8   11   19                                                       
CONECT    9   10   21                                                       
CONECT   10    9   25                                                       
CONECT   11    8   28                                                       
CONECT   12   13   24                                                       
CONECT   13   12   27                                                       
CONECT   14   18   23                                                       
CONECT   15   22   23                                                       
CONECT   16   26   29                                                       
CONECT   17    6   18   27                                                  
CONECT   18   14   17   24                                                  
CONECT   19    8   25   26                                                  
CONECT   20    7   25   28                                                  
CONECT   21    9   26   30                                                  
CONECT   22   15   24   31                                                  
CONECT   23    1    2   14   15                                             
CONECT   24    3   12   18   22                                             
CONECT   25    4   10   19   20                                             
CONECT   26    5   16   19   21                                             
CONECT   27   13   17   28   32                                             
CONECT   28   11   20   27   33                                             
CONECT   29   16                                                            
CONECT   30   21                                                            
CONECT   31   22                                                            
CONECT   32   27                                                            
CONECT   33   28                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   74    0
END

COMPND    HMDB0034652
HETATM    1  C1  UNL     1       4.859   1.747   1.799  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.042   1.203   0.387  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.964   2.212  -0.312  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.749  -0.099   0.427  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.912  -1.296   0.156  1.00  0.00           C  
HETATM    6  O1  UNL     1       5.272  -2.364   0.552  1.00  0.00           O  
HETATM    7  C6  UNL     1       3.637  -1.154  -0.603  1.00  0.00           C  
HETATM    8  C7  UNL     1       4.087  -0.738  -2.017  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.882  -2.409  -0.681  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.395  -2.323  -0.907  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.783  -1.227  -0.039  1.00  0.00           C  
HETATM   12  C11 UNL     1       1.223  -1.624   1.381  1.00  0.00           C  
HETATM   13  C12 UNL     1       1.559  -0.003  -0.367  1.00  0.00           C  
HETATM   14  C13 UNL     1       1.026   0.942  -1.062  1.00  0.00           C  
HETATM   15  C14 UNL     1      -0.334   0.923  -1.589  1.00  0.00           C  
HETATM   16  C15 UNL     1      -1.284  -0.038  -0.933  1.00  0.00           C  
HETATM   17  C16 UNL     1      -2.381   0.803  -0.318  1.00  0.00           C  
HETATM   18  C17 UNL     1      -1.791   2.116   0.237  1.00  0.00           C  
HETATM   19  C18 UNL     1      -3.287   1.284  -1.454  1.00  0.00           C  
HETATM   20  C19 UNL     1      -4.455   2.065  -0.932  1.00  0.00           C  
HETATM   21  C20 UNL     1      -5.385   1.171  -0.195  1.00  0.00           C  
HETATM   22  O2  UNL     1      -5.945   1.941   0.845  1.00  0.00           O  
HETATM   23  C21 UNL     1      -4.687  -0.037   0.378  1.00  0.00           C  
HETATM   24  C22 UNL     1      -5.003  -1.293  -0.386  1.00  0.00           C  
HETATM   25  C23 UNL     1      -5.363  -0.261   1.756  1.00  0.00           C  
HETATM   26  O3  UNL     1      -5.206   0.835   2.573  1.00  0.00           O  
HETATM   27  C24 UNL     1      -3.240   0.184   0.694  1.00  0.00           C  
HETATM   28  C25 UNL     1      -2.689  -1.059   1.337  1.00  0.00           C  
HETATM   29  C26 UNL     1      -1.187  -0.935   1.322  1.00  0.00           C  
HETATM   30  C27 UNL     1      -0.689  -1.112  -0.114  1.00  0.00           C  
HETATM   31  C28 UNL     1      -1.182  -2.489  -0.624  1.00  0.00           C  
HETATM   32  C29 UNL     1       2.952   0.016   0.082  1.00  0.00           C  
HETATM   33  C30 UNL     1       3.737   1.238  -0.346  1.00  0.00           C  
HETATM   34  H1  UNL     1       4.944   0.902   2.540  1.00  0.00           H  
HETATM   35  H2  UNL     1       5.643   2.475   2.073  1.00  0.00           H  
HETATM   36  H3  UNL     1       3.886   2.217   1.947  1.00  0.00           H  
HETATM   37  H4  UNL     1       5.642   3.254  -0.034  1.00  0.00           H  
HETATM   38  H5  UNL     1       7.028   2.037  -0.034  1.00  0.00           H  
HETATM   39  H6  UNL     1       5.811   2.059  -1.400  1.00  0.00           H  
HETATM   40  H7  UNL     1       6.195  -0.236   1.435  1.00  0.00           H  
HETATM   41  H8  UNL     1       6.608  -0.125  -0.284  1.00  0.00           H  
HETATM   42  H9  UNL     1       4.346  -1.640  -2.610  1.00  0.00           H  
HETATM   43  H10 UNL     1       3.322  -0.201  -2.568  1.00  0.00           H  
HETATM   44  H11 UNL     1       5.007  -0.122  -1.985  1.00  0.00           H  
HETATM   45  H12 UNL     1       3.172  -3.089   0.146  1.00  0.00           H  
HETATM   46  H13 UNL     1       3.269  -2.962  -1.600  1.00  0.00           H  
HETATM   47  H14 UNL     1       1.207  -2.194  -1.975  1.00  0.00           H  
HETATM   48  H15 UNL     1       0.967  -3.276  -0.572  1.00  0.00           H  
HETATM   49  H16 UNL     1       1.005  -0.822   2.103  1.00  0.00           H  
HETATM   50  H17 UNL     1       2.327  -1.784   1.377  1.00  0.00           H  
HETATM   51  H18 UNL     1       0.830  -2.626   1.661  1.00  0.00           H  
HETATM   52  H19 UNL     1       1.663   1.825  -1.264  1.00  0.00           H  
HETATM   53  H20 UNL     1      -0.216   0.729  -2.702  1.00  0.00           H  
HETATM   54  H21 UNL     1      -0.716   1.982  -1.582  1.00  0.00           H  
HETATM   55  H22 UNL     1      -1.798  -0.549  -1.814  1.00  0.00           H  
HETATM   56  H23 UNL     1      -0.730   2.074   0.434  1.00  0.00           H  
HETATM   57  H24 UNL     1      -2.278   2.329   1.237  1.00  0.00           H  
HETATM   58  H25 UNL     1      -2.006   2.987  -0.374  1.00  0.00           H  
HETATM   59  H26 UNL     1      -2.661   2.046  -2.018  1.00  0.00           H  
HETATM   60  H27 UNL     1      -3.510   0.521  -2.194  1.00  0.00           H  
HETATM   61  H28 UNL     1      -4.052   2.866  -0.279  1.00  0.00           H  
HETATM   62  H29 UNL     1      -4.982   2.503  -1.792  1.00  0.00           H  
HETATM   63  H30 UNL     1      -6.246   0.821  -0.809  1.00  0.00           H  
HETATM   64  H31 UNL     1      -6.925   1.945   0.825  1.00  0.00           H  
HETATM   65  H32 UNL     1      -4.941  -2.218   0.227  1.00  0.00           H  
HETATM   66  H33 UNL     1      -6.102  -1.248  -0.663  1.00  0.00           H  
HETATM   67  H34 UNL     1      -4.384  -1.464  -1.282  1.00  0.00           H  
HETATM   68  H35 UNL     1      -4.993  -1.204   2.196  1.00  0.00           H  
HETATM   69  H36 UNL     1      -6.469  -0.361   1.558  1.00  0.00           H  
HETATM   70  H37 UNL     1      -6.010   1.097   3.061  1.00  0.00           H  
HETATM   71  H38 UNL     1      -3.297   0.914   1.574  1.00  0.00           H  
HETATM   72  H39 UNL     1      -2.972  -1.137   2.430  1.00  0.00           H  
HETATM   73  H40 UNL     1      -3.041  -2.000   0.887  1.00  0.00           H  
HETATM   74  H41 UNL     1      -0.881   0.046   1.664  1.00  0.00           H  
HETATM   75  H42 UNL     1      -0.813  -1.675   2.024  1.00  0.00           H  
HETATM   76  H43 UNL     1      -0.954  -3.297   0.053  1.00  0.00           H  
HETATM   77  H44 UNL     1      -0.671  -2.643  -1.592  1.00  0.00           H  
HETATM   78  H45 UNL     1      -2.266  -2.438  -0.911  1.00  0.00           H  
HETATM   79  H46 UNL     1       3.117  -0.052   1.171  1.00  0.00           H  
HETATM   80  H47 UNL     1       3.789   1.401  -1.417  1.00  0.00           H  
HETATM   81  H48 UNL     1       3.164   2.113   0.083  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3    4   33
CONECT    3   37   38   39
CONECT    4    5   40   41
CONECT    5    6    6    7
CONECT    7    8    9   32
CONECT    8   42   43   44
CONECT    9   10   45   46
CONECT   10   11   47   48
CONECT   11   12   13   30
CONECT   12   49   50   51
CONECT   13   14   14   32
CONECT   14   15   52
CONECT   15   16   53   54
CONECT   16   17   30   55
CONECT   17   18   19   27
CONECT   18   56   57   58
CONECT   19   20   59   60
CONECT   20   21   61   62
CONECT   21   22   23   63
CONECT   22   64
CONECT   23   24   25   27
CONECT   24   65   66   67
CONECT   25   26   68   69
CONECT   26   70
CONECT   27   28   71
CONECT   28   29   72   73
CONECT   29   30   74   75
CONECT   30   31
CONECT   31   76   77   78
CONECT   32   33   79
CONECT   33   80   81
END

HMDB0034652
     RDKit          3D
Soyasapogenol E
 81 85  0  0  0  0  0  0  0  0999 V2000
    4.8590    1.7467    1.7989 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421    1.2029    0.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9639    2.2119   -0.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7489   -0.0985    0.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9116   -1.2959    0.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2718   -2.3637    0.5521 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6365   -1.1536   -0.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0873   -0.7385   -2.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8824   -2.4090   -0.6810 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951   -2.3228   -0.9068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7825   -1.2274   -0.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2232   -1.6242    1.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5592   -0.0034   -0.3666 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0261    0.9416   -1.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3338    0.9232   -1.5890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2835   -0.0377   -0.9329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3806    0.8033   -0.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7905    2.1161    0.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2869    1.2837   -1.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4546    2.0651   -0.9320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3845    1.1711   -0.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9451    1.9410    0.8452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6869   -0.0366    0.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0028   -1.2934   -0.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3633   -0.2607    1.7556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2064    0.8354    2.5733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2405    0.1843    0.6943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6891   -1.0590    1.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1866   -0.9354    1.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6891   -1.1123   -0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1821   -2.4890   -0.6242 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9517    0.0159    0.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7369    1.2376   -0.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9438    0.9018    2.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6429    2.4747    2.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8860    2.2169    1.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424    3.2539   -0.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0277    2.0367   -0.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8108    2.0594   -1.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1949   -0.2360    1.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6077   -0.1251   -0.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3458   -1.6403   -2.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3221   -0.2013   -2.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0068   -0.1225   -1.9850 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1716   -3.0892    0.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2686   -2.9624   -1.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2075   -2.1943   -1.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9669   -3.2760   -0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0050   -0.8221    2.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3270   -1.7840    1.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8300   -2.6259    1.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6632    1.8250   -1.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2165    0.7293   -2.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7159    1.9816   -1.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7979   -0.5491   -1.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7300    2.0745    0.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2776    2.3295    1.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0060    2.9870   -0.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6606    2.0455   -2.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5101    0.5211   -2.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0521    2.8659   -0.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9816    2.5027   -1.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2455    0.8212   -0.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9251    1.9452    0.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9412   -2.2176    0.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1017   -1.2476   -0.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3835   -1.4636   -1.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9929   -1.2036    2.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4691   -0.3607    1.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0101    1.0968    3.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2974    0.9141    1.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9717   -1.1366    2.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0405   -2.0003    0.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8806    0.0463    1.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8130   -1.6748    2.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9541   -3.2969    0.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6715   -2.6428   -1.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2656   -2.4380   -0.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1167   -0.0516    1.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7894    1.4011   -1.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1635    2.1134    0.0835 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  2  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
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 23 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 13 32  1  0
 32 33  1  0
 33  2  1  0
 32  7  1  0
 30 11  1  0
 30 16  1  0
 27 17  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  8 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 12 49  1  0
 12 50  1  0
 12 51  1  0
 14 52  1  0
 15 53  1  0
 15 54  1  0
 16 55  1  0
 18 56  1  0
 18 57  1  0
 18 58  1  0
 19 59  1  0
 19 60  1  0
 20 61  1  0
 20 62  1  0
 21 63  1  0
 22 64  1  0
 24 65  1  0
 24 66  1  0
 24 67  1  0
 25 68  1  0
 25 69  1  0
 26 70  1  0
 27 71  1  0
 28 72  1  0
 28 73  1  0
 29 74  1  0
 29 75  1  0
 31 76  1  0
 31 77  1  0
 31 78  1  0
 32 79  1  0
 33 80  1  0
 33 81  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3,23-Dihydroxy-(3beta,4beta)-olean-12-en-22-one	HMDB
3,24-Dihydroxy-12-oleanen-22-one	HMDB

Chemical Formula

C₃₀H₄₈O₃

Average Molecular Weight

456.7003

Monoisotopic Molecular Weight

456.360345402

IUPAC Name

10-hydroxy-9-(hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-4-one

Traditional Name

10-hydroxy-9-(hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamethyl-3,5,6,7,8,8a,10,11,12,12b,13,14b-dodecahydro-1H-picen-4-one

CAS Registry Number

6750-59-0

SMILES

CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CCC2(C)C(=O)C1

InChI Identifier

InChI=1S/C30H48O3/c1-25(2)16-20-19-8-9-22-27(4)12-11-23(32)28(5,18-31)21(27)10-13-30(22,7)29(19,6)15-14-26(20,3)24(33)17-25/h8,20-23,31-32H,9-18H2,1-7H3

InChI Key

FNRBOAGVUNHDIL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Steroid
Cyclic alcohol
Secondary alcohol
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

a soyasapogenol (CPD-9482 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034652)

Source

Endogenous

Endogenous (HMDB: HMDB0034652)

Plant

Animal

Animal (HMDB: HMDB0034652)

Exogenous

Food

Food (HMDB: HMDB0034652)

Herbs and Spices (FooDB: FOOD00866)

Nut

Almond (FooDB: FOOD00148)
Brazil nut (FooDB: FOOD00024)
Cashew nut (FooDB: FOOD00011)
Chestnut (FooDB: FOOD00045)
Hazelnut (FooDB: FOOD00376)
Peanut (FooDB: FOOD00016)
Pecan nut (FooDB: FOOD00044)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Walnut (FooDB: FOOD00608)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hickory nut (FooDB: FOOD00377)
Macadamia nut (FooDB: FOOD00525)
Mixed nuts (FooDB: FOOD00771)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Japanese chestnut (FooDB: FOOD00385)
Common hazelnut (FooDB: FOOD00062)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Nuts (FooDB: FOOD00869)

Fruit

Pome

Drupe

Apricot (FooDB: FOOD00144)
Prunus (Cherry, Plum) (FooDB: FOOD00143)
Nectarine (FooDB: FOOD00229)
Peach (FooDB: FOOD00149)
European plum (FooDB: FOOD00147)
Sour cherry (FooDB: FOOD00146)
Sweet cherry (FooDB: FOOD00145)
Common chokecherry (FooDB: FOOD00562)
Peach (var.) (FooDB: FOOD00230)

Tropical fruit

Berry

Bilberry (FooDB: FOOD00193)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Elderberry (FooDB: FOOD00358)
Gooseberry (FooDB: FOOD00157)
Grape (FooDB: FOOD00369)
Lingonberry (FooDB: FOOD00194)
Loganberry (FooDB: FOOD00400)
Strawberry (FooDB: FOOD00083)
Boysenberry (FooDB: FOOD00542)
American cranberry (FooDB: FOOD00192)
Common grape (FooDB: FOOD00204)
Strawberry guava (FooDB: FOOD00482)
Black mulberry (FooDB: FOOD00117)
Red raspberry (FooDB: FOOD00162)
Muscadine grape (FooDB: FOOD00203)
Salmonberry (FooDB: FOOD00456)
Alaska blueberry (FooDB: FOOD00380)
Sea-buckthornberry (FooDB: FOOD00087)
Black elderberry (FooDB: FOOD00166)
Black crowberry (FooDB: FOOD00075)
Black huckleberry (FooDB: FOOD00084)
Mulberry (FooDB: FOOD00116)
Black chokeberry (FooDB: FOOD00136)
Cloudberry (FooDB: FOOD00161)
Black raspberry (FooDB: FOOD00163)
Rowanberry (FooDB: FOOD00176)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Ohelo berry (FooDB: FOOD00419)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)

Other fruit

Date (FooDB: FOOD00135)
Fig (FooDB: FOOD00081)
Jujube (FooDB: FOOD00388)

Citrus

Grapefruit (FooDB: FOOD00256)
Lemon (FooDB: FOOD00054)
Lime (FooDB: FOOD00053)
Sweet orange (FooDB: FOOD00057)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Persian lime (FooDB: FOOD00543)
Pummelo (FooDB: FOOD00055)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Citrus (FooDB: FOOD00859)

Fruits (FooDB: FOOD00871)

Vegetable

Shoot vegetable

Fruit vegetable

Eggplant (FooDB: FOOD00174)
Avocado (FooDB: FOOD00130)
Groundcherry (FooDB: FOOD00371)
Olive (FooDB: FOOD00121)
Pepper (FooDB: FOOD00040)
Garden tomato (FooDB: FOOD00171)
Mexican groundcherry (FooDB: FOOD00491)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Garden tomato (var.) (FooDB: FOOD00173)
Cherry tomato (FooDB: FOOD00172)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Pepper (C. frutescens) (FooDB: FOOD00428)
Pepper (C. pubescens) (FooDB: FOOD00849)
Orange bell pepper (FooDB: FOOD00879)

Root vegetable

Cabbage

Leaf vegetable

Lettuce (FooDB: FOOD00095)
Swiss chard (FooDB: FOOD00237)
Garden cress (FooDB: FOOD00099)
Endive (FooDB: FOOD00048)
Spinach (FooDB: FOOD00178)
Common beet (FooDB: FOOD00025)
Garland chrysanthemum (FooDB: FOOD00333)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
New Zealand spinach (FooDB: FOOD00415)
Swamp cabbage (FooDB: FOOD00091)
Rocket salad (ssp.) (FooDB: FOOD00077)
Yautia (FooDB: FOOD00510)
Romaine lettuce (FooDB: FOOD00888)
Rocket salad (FooDB: FOOD00244)
Chicory leaves (FooDB: FOOD00250)
Corn salad (FooDB: FOOD00340)
Malabar spinach (FooDB: FOOD00404)
Ostrich fern (FooDB: FOOD00556)
Green vegetables (FooDB: FOOD00872)

Mushroom

Tuber

Onion-family vegetable

Leek (FooDB: FOOD00007)
Allium (FooDB: FOOD00005)
Wild leek (FooDB: FOOD00396)
Shallot (FooDB: FOOD00243)
Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)

Other vegetable

Okra (FooDB: FOOD00420)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Tree fern (FooDB: FOOD00797)
Chinese water chestnut (FooDB: FOOD00332)
Nopal (FooDB: FOOD00416)
Carob (FooDB: FOOD00321)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Giant butterbur (FooDB: FOOD00314)
Sesbania flower (FooDB: FOOD00469)

Stalk vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Cereal and cereal product

Other bread

Other bread (FooDB: FOOD00269)

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Cereals and cereal products (FooDB: FOOD00858)

Pulse

Bean

Lentil

Lentils (FooDB: FOOD00098)

Pea

Other pulse

White lupine (FooDB: FOOD00403)
Lupine (FooDB: FOOD00104)

Pulses (FooDB: FOOD00867)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Other soy product (FooDB: FOOD00271)

Abalone (FooDB: FOOD00279)
Conch (FooDB: FOOD00611)

Gourd

Chayote (FooDB: FOOD00325)
Cucumber (FooDB: FOOD00065)
Muskmelon (FooDB: FOOD00064)
Cucurbita (FooDB: FOOD00066)
Watermelon (FooDB: FOOD00052)
Bitter gourd (FooDB: FOOD00115)
Calabash (FooDB: FOOD00318)
Towel gourd (FooDB: FOOD00492)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Wax gourd (FooDB: FOOD00499)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)

Tea

Herbal tea

Greenthread tea (FooDB: FOOD00820)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Exogenous (HMDB: HMDB0034652)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0034652)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0034652)

Lipid metabolism pathway (HMDB: HMDB0034652)

Cellular process

Cell signaling (HMDB: HMDB0034652)

Biochemical process

Lipid transport (HMDB: HMDB0034652)

Role

Biological role

Energy source (HMDB: HMDB0034652)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0034652)

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	0.0027 g/L	ALOGPS
logP	6.05	ALOGPS
logP	5.46	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	14.49	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	134.38 m³·mol⁻¹	ChemAxon
Polarizability	55.29 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	204.416	31661259
DarkChem	[M-H]-	198.823	31661259
DeepCCS	[M+H]+	217.146	30932474
DeepCCS	[M-H]-	214.788	30932474
DeepCCS	[M-2H]-	247.963	30932474
DeepCCS	[M+Na]+	223.239	30932474
AllCCS	[M+H]+	215.3	32859911
AllCCS	[M+H-H2O]+	213.6	32859911
AllCCS	[M+NH4]+	216.8	32859911
AllCCS	[M+Na]+	217.2	32859911
AllCCS	[M-H]-	211.6	32859911
AllCCS	[M+Na-2H]-	213.6	32859911
AllCCS	[M+HCOO]-	216.0	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.	9.4 minutes	32390414
Predicted by Siyang on May 30, 2022	19.6089 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.74 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3244.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	361.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	251.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	174.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	624.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	834.8 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	966.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	98.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1538.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	603.1 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	1860.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	607.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	536.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	233.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	480.8 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	8.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Soyasapogenol E	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CCC2(C)C(=O)C1	2753.0	Standard polar	33892256
Soyasapogenol E	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CCC2(C)C(=O)C1	3662.5	Standard non polar	33892256
Soyasapogenol E	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CCC2(C)C(=O)C1	3903.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Soyasapogenol E,1TMS,isomer #1	CC1(C)CC(=O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(CO)C5CCC43C)C2C1	3834.8	Semi standard non polar	33892256
Soyasapogenol E,1TMS,isomer #2	CC1(C)CC(=O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C1	3825.8	Semi standard non polar	33892256
Soyasapogenol E,1TMS,isomer #3	CC1(C)C=C(O[Si](C)(C)C)C2(C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC43C)C2C1	3740.2	Semi standard non polar	33892256
Soyasapogenol E,2TMS,isomer #1	CC1(C)CC(=O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C1	3804.6	Semi standard non polar	33892256
Soyasapogenol E,2TMS,isomer #2	CC1(C)C=C(O[Si](C)(C)C)C2(C)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(CO)C5CCC43C)C2C1	3679.8	Semi standard non polar	33892256
Soyasapogenol E,2TMS,isomer #3	CC1(C)C=C(O[Si](C)(C)C)C2(C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C1	3671.9	Semi standard non polar	33892256
Soyasapogenol E,3TMS,isomer #1	CC1(C)C=C(O[Si](C)(C)C)C2(C)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C1	3645.5	Semi standard non polar	33892256
Soyasapogenol E,3TMS,isomer #1	CC1(C)C=C(O[Si](C)(C)C)C2(C)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C1	3593.6	Standard non polar	33892256
Soyasapogenol E,1TBDMS,isomer #1	CC1(C)CC(=O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(CO)C5CCC43C)C2C1	4047.7	Semi standard non polar	33892256
Soyasapogenol E,1TBDMS,isomer #2	CC1(C)CC(=O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC43C)C2C1	4060.4	Semi standard non polar	33892256
Soyasapogenol E,1TBDMS,isomer #3	CC1(C)C=C(O[Si](C)(C)C(C)(C)C)C2(C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC43C)C2C1	3971.0	Semi standard non polar	33892256
Soyasapogenol E,2TBDMS,isomer #1	CC1(C)CC(=O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC43C)C2C1	4251.8	Semi standard non polar	33892256
Soyasapogenol E,2TBDMS,isomer #2	CC1(C)C=C(O[Si](C)(C)C(C)(C)C)C2(C)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(CO)C5CCC43C)C2C1	4122.6	Semi standard non polar	33892256
Soyasapogenol E,2TBDMS,isomer #3	CC1(C)C=C(O[Si](C)(C)C(C)(C)C)C2(C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC43C)C2C1	4117.9	Semi standard non polar	33892256
Soyasapogenol E,3TBDMS,isomer #1	CC1(C)C=C(O[Si](C)(C)C(C)(C)C)C2(C)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC43C)C2C1	4281.7	Semi standard non polar	33892256
Soyasapogenol E,3TBDMS,isomer #1	CC1(C)C=C(O[Si](C)(C)C(C)(C)C)C2(C)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC43C)C2C1	4171.6	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 E GC-MS (Non-derivatized) - 70eV, Positive	splash10-002f-0003900000-eaaee75acaf21354a24c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Soyasapogenol E GC-MS (2 TMS) - 70eV, Positive	splash10-000i-1000190000-75f311399c44d8e4d814	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Soyasapogenol E GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 E 10V, Positive-QTOF	splash10-052r-0000900000-bd1790ae813d4b63fec9	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Soyasapogenol E 20V, Positive-QTOF	splash10-0079-0142900000-fe438af07fb14ea791dc	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Soyasapogenol E 40V, Positive-QTOF	splash10-0592-2197200000-e32b398279b7f8bec52c	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Soyasapogenol E 10V, Negative-QTOF	splash10-0a4i-0000900000-96df64fc4aacfbc01ee1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Soyasapogenol E 20V, Negative-QTOF	splash10-0a4r-0000900000-f1eb834f65fb109762f2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Soyasapogenol E 40V, Negative-QTOF	splash10-0a4i-0001900000-56373fb04e63d16ff9ea	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Soyasapogenol E 10V, Positive-QTOF	splash10-059i-0001900000-b7a795dc4923aab8f742	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Soyasapogenol E 20V, Positive-QTOF	splash10-0fki-0779300000-8491b9f89f8b43d550db	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Soyasapogenol E 40V, Positive-QTOF	splash10-00di-4892000000-9d8e5fd534cce4faabf2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Soyasapogenol E 10V, Negative-QTOF	splash10-0a4i-0000900000-0d11296813b631a2140f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Soyasapogenol E 20V, Negative-QTOF	splash10-0a4i-0000900000-b96384b694db2bfc7105	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Soyasapogenol E 40V, Negative-QTOF	splash10-0a4i-2000900000-6449e55866424a950cbb	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13632870

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Soyasapogenol E (HMDB0034652)

MOL for HMDB0034652 (Soyasapogenol E)

3D MOL for HMDB0034652 (Soyasapogenol E)

3D SDF for HMDB0034652 (Soyasapogenol E)

3D-SDF for HMDB0034652 (Soyasapogenol E)

PDB for HMDB0034652 (Soyasapogenol E)

3D PDB for HMDB0034652 (Soyasapogenol E)

SMILES for HMDB0034652 (Soyasapogenol E)

INCHI for HMDB0034652 (Soyasapogenol E)

Structure for HMDB0034652 (Soyasapogenol E)

3D Structure for HMDB0034652 (Soyasapogenol E)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra