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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:21:17 UTC

Update Date

2022-03-07 02:54:07 UTC

HMDB ID

HMDB0034505

Secondary Accession Numbers

HMDB34505

Metabolite Identification

Common Name

Soyasapogenol A

Description

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

Structure

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


  Mrv0541 05061307512D          

 34 38  0  0  0  0            999 V2000
    4.6177   -1.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6783   -1.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8625   -4.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3402   -6.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9  8  1  0  0  0  0
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 31 17  1  0  0  0  0
 32 22  1  0  0  0  0
 33 23  1  0  0  0  0
 34 24  1  0  0  0  0
M  END

HMDB0260153
     RDKit          3D
(3R,4S,4Ar,6aS,6bR,9S,10S,12aR)-9-(hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamet...
 84 88  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 05061307512D          

 34 38  0  0  0  0            999 V2000
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    6.5770   -4.1782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13 10  1  0  0  0  0
 15 14  1  0  0  0  0
 18  8  2  0  0  0  0
 19 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20 10  1  0  0  0  0
 21  9  1  0  0  0  0
 22 11  1  0  0  0  0
 24 23  1  0  0  0  0
 25  1  1  0  0  0  0
 25  2  1  0  0  0  0
 25 16  1  0  0  0  0
 25 23  1  0  0  0  0
 26  3  1  0  0  0  0
 26 14  1  0  0  0  0
 26 19  1  0  0  0  0
 26 24  1  0  0  0  0
 27  4  1  0  0  0  0
 27 12  1  0  0  0  0
 27 20  1  0  0  0  0
 27 21  1  0  0  0  0
 28  5  1  0  0  0  0
 28 17  1  0  0  0  0
 28 20  1  0  0  0  0
 28 22  1  0  0  0  0
 29  6  1  0  0  0  0
 29 15  1  0  0  0  0
 29 18  1  0  0  0  0
 30  7  1  0  0  0  0
 30 13  1  0  0  0  0
 30 21  1  0  0  0  0
 30 29  1  0  0  0  0
 31 17  1  0  0  0  0
 32 22  1  0  0  0  0
 33 23  1  0  0  0  0
 34 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034505

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CCC2(C)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C30H50O4/c1-25(2)16-19-18-8-9-21-27(4)12-11-22(32)28(5,17-31)20(27)10-13-30(21,7)29(18,6)15-14-26(19,3)24(34)23(25)33/h8,19-24,31-34H,9-17H2,1-7H3

> <INCHI_KEY>
CDDWAYFUFNQLRZ-UHFFFAOYSA-N

> <FORMULA>
C30H50O4

> <MOLECULAR_WEIGHT>
474.7156

> <EXACT_MASS>
474.370910088

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
56.89165668381719

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
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-icosahydropicene-3,4,10-triol

> <ALOGPS_LOGP>
4.83

> <JCHEM_LOGP>
3.9725624636666654

> <ALOGPS_LOGS>
-4.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.367586020737075

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.41130773714621

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7854425934406057

> <JCHEM_POLAR_SURFACE_AREA>
80.92

> <JCHEM_REFRACTIVITY>
136.40499999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.94e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-(hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-3,4,10-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0260153
     RDKit          3D
(3R,4S,4Ar,6aS,6bR,9S,10S,12aR)-9-(hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamet...
 84 88  0  0  0  0  0  0  0  0999 V2000
   -4.6131    2.6154    1.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3182    1.9593    0.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7249    3.0092   -0.7676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8569    1.7014    0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3849    0.3334    0.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0866    0.0978   -0.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3220    1.0986   -0.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9508    0.9343   -1.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5879   -0.3957   -1.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0704   -0.3886   -0.9313 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6616   -1.6651   -1.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8018    0.6949   -1.6757 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2197    0.8238   -1.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4704    0.7113    0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1797   -0.4667    0.4843 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1972    0.6873    1.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6839    0.2177    2.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6495    2.0378    1.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4928    2.1157    2.0493 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3273   -0.3942    0.5472 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927   -0.6720    1.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3392   -1.8468    0.7543 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8277   -1.5081   -0.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9357   -2.8266   -1.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6600   -1.2606   -0.6331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1465   -1.4430   -2.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4111   -2.1465    0.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8802   -2.0641   -0.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3893   -0.7410    0.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0535   -1.0047    1.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5595   -0.3641   -0.5785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4666   -1.4267   -0.5091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2298    0.8095    0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3961    1.1135   -0.6086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6674    2.4347    1.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9149    2.2658    2.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4414    3.7044    1.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5577    4.0281   -0.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0521    2.9117   -1.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7523    2.8542   -1.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5660    1.9482   -0.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3590    2.4682    0.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0709    0.3669    1.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6808    2.1009   -0.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7674    1.3701   -2.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6012    1.7395   -0.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6135   -0.7029   -2.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7263   -1.4981   -1.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1541   -2.0254   -2.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8505   -2.4191   -0.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3687    1.6733   -1.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8662    0.3728   -2.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9194    0.1478   -1.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5837    1.8505   -1.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0952    1.5377    0.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4967   -0.8630   -0.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0145   -0.8209    2.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8413    0.2741    3.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4739    0.9146    2.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5792    2.6991    0.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4258    2.5667    1.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3669    3.0635    2.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9613   -1.3241    0.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4031   -1.0325    2.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4410    0.1791    1.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0022   -2.7371    0.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5328   -2.0827    1.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8599   -2.6396   -2.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0288   -3.4780   -1.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7544   -3.4597   -1.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3833   -1.0515   -2.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3478   -2.4792   -2.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0499   -0.7908   -2.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0631   -3.1565    0.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4477   -1.6999    1.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0138   -2.2477   -1.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3736   -2.9291    0.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3866   -1.7640    2.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0259   -1.4786    1.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0387   -0.1284    2.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2499   -0.1311   -1.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3340   -2.0804   -1.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5882    0.4335    1.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3522    0.7683   -1.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
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  9 10  1  0
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 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
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 16 20  1  0
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 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33  2  1  0
 29  5  1  0
 25  6  1  0
 23  9  1  0
 20 10  1  0
  1 35  1  0
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  1 37  1  0
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  3 39  1  0
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  4 42  1  0
  5 43  1  0
  7 44  1  0
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  8 46  1  0
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 11 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  0
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 14 55  1  0
 15 56  1  0
 17 57  1  0
 17 58  1  0
 17 59  1  0
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 27 74  1  0
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 30 78  1  0
 30 79  1  0
 30 80  1  0
 31 81  1  0
 32 82  1  0
 33 83  1  0
 34 84  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       8.620  -3.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.599  -3.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.943  -8.569   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.941  -8.569   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.597 -13.599   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.942 -10.879   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.235 -11.516   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.609  -7.029   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.275  -7.799   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.275 -12.419   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.274 -10.109   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.608  -9.339   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.609 -11.649   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.610  -9.339   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.276 -10.109   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.276  -5.489   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.618 -13.599   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.942  -7.799   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.276  -7.029   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.941 -11.649   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.275  -9.339   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.274 -11.649   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.943  -5.489   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.944  -7.029   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.610  -4.719   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.610  -7.799   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.941 -10.109   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.608 -12.419   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.942  -9.339   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.609 -10.109   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.144 -15.046   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -1.060 -12.419   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      12.277  -4.719   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      12.277  -7.799   0.000  0.00  0.00           O+0
CONECT    1   25                                                            
CONECT    2   25                                                            
CONECT    3   26                                                            
CONECT    4   27                                                            
CONECT    5   28                                                            
CONECT    6   29                                                            
CONECT    7   30                                                            
CONECT    8    9   18                                                       
CONECT    9    8   21                                                       
CONECT   10   13   20                                                       
CONECT   11   12   22                                                       
CONECT   12   11   27                                                       
CONECT   13   10   30                                                       
CONECT   14   15   26                                                       
CONECT   15   14   29                                                       
CONECT   16   19   25                                                       
CONECT   17   28   31                                                       
CONECT   18    8   19   29                                                  
CONECT   19   16   18   26                                                  
CONECT   20   10   27   28                                                  
CONECT   21    9   27   30                                                  
CONECT   22   11   28   32                                                  
CONECT   23   24   25   33                                                  
CONECT   24   23   26   34                                                  
CONECT   25    1    2   16   23                                             
CONECT   26    3   14   19   24                                             
CONECT   27    4   12   20   21                                             
CONECT   28    5   17   20   22                                             
CONECT   29    6   15   18   30                                             
CONECT   30    7   13   21   29                                             
CONECT   31   17                                                            
CONECT   32   22                                                            
CONECT   33   23                                                            
CONECT   34   24                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   76    0
END

COMPND    HMDB0260153
HETATM    1  C1  UNL     1      -4.613   2.615   1.627  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.318   1.959   0.278  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.725   3.009  -0.768  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.857   1.701   0.137  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.385   0.333   0.489  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.087   0.098  -0.248  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.322   1.099  -0.549  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.951   0.934  -1.265  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.588  -0.396  -1.282  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.070  -0.389  -0.931  1.00  0.00           C  
HETATM   11  C11 UNL     1       3.662  -1.665  -1.520  1.00  0.00           C  
HETATM   12  C12 UNL     1       3.802   0.695  -1.676  1.00  0.00           C  
HETATM   13  C13 UNL     1       5.220   0.824  -1.231  1.00  0.00           C  
HETATM   14  C14 UNL     1       5.470   0.711   0.227  1.00  0.00           C  
HETATM   15  O1  UNL     1       6.180  -0.467   0.484  1.00  0.00           O  
HETATM   16  C15 UNL     1       4.197   0.687   1.065  1.00  0.00           C  
HETATM   17  C16 UNL     1       4.684   0.218   2.456  1.00  0.00           C  
HETATM   18  C17 UNL     1       3.650   2.038   1.289  1.00  0.00           C  
HETATM   19  O2  UNL     1       2.493   2.116   2.049  1.00  0.00           O  
HETATM   20  C18 UNL     1       3.327  -0.394   0.547  1.00  0.00           C  
HETATM   21  C19 UNL     1       2.093  -0.672   1.367  1.00  0.00           C  
HETATM   22  C20 UNL     1       1.339  -1.847   0.754  1.00  0.00           C  
HETATM   23  C21 UNL     1       0.828  -1.508  -0.631  1.00  0.00           C  
HETATM   24  C22 UNL     1       0.936  -2.827  -1.426  1.00  0.00           C  
HETATM   25  C23 UNL     1      -0.660  -1.261  -0.633  1.00  0.00           C  
HETATM   26  C24 UNL     1      -1.147  -1.443  -2.078  1.00  0.00           C  
HETATM   27  C25 UNL     1      -1.411  -2.146   0.310  1.00  0.00           C  
HETATM   28  C26 UNL     1      -2.880  -2.064  -0.131  1.00  0.00           C  
HETATM   29  C27 UNL     1      -3.389  -0.741   0.340  1.00  0.00           C  
HETATM   30  C28 UNL     1      -4.053  -1.005   1.703  1.00  0.00           C  
HETATM   31  C29 UNL     1      -4.559  -0.364  -0.578  1.00  0.00           C  
HETATM   32  O3  UNL     1      -5.467  -1.427  -0.509  1.00  0.00           O  
HETATM   33  C30 UNL     1      -5.230   0.810   0.120  1.00  0.00           C  
HETATM   34  O4  UNL     1      -6.396   1.114  -0.609  1.00  0.00           O  
HETATM   35  H1  UNL     1      -5.667   2.435   1.871  1.00  0.00           H  
HETATM   36  H2  UNL     1      -3.915   2.266   2.414  1.00  0.00           H  
HETATM   37  H3  UNL     1      -4.441   3.704   1.529  1.00  0.00           H  
HETATM   38  H4  UNL     1      -4.558   4.028  -0.365  1.00  0.00           H  
HETATM   39  H5  UNL     1      -4.052   2.912  -1.646  1.00  0.00           H  
HETATM   40  H6  UNL     1      -5.752   2.854  -1.121  1.00  0.00           H  
HETATM   41  H7  UNL     1      -2.566   1.948  -0.904  1.00  0.00           H  
HETATM   42  H8  UNL     1      -2.359   2.468   0.787  1.00  0.00           H  
HETATM   43  H9  UNL     1      -2.071   0.367   1.575  1.00  0.00           H  
HETATM   44  H10 UNL     1      -0.681   2.101  -0.227  1.00  0.00           H  
HETATM   45  H11 UNL     1       0.767   1.370  -2.296  1.00  0.00           H  
HETATM   46  H12 UNL     1       1.601   1.739  -0.797  1.00  0.00           H  
HETATM   47  H13 UNL     1       1.614  -0.703  -2.382  1.00  0.00           H  
HETATM   48  H14 UNL     1       4.726  -1.498  -1.883  1.00  0.00           H  
HETATM   49  H15 UNL     1       3.154  -2.025  -2.404  1.00  0.00           H  
HETATM   50  H16 UNL     1       3.850  -2.419  -0.715  1.00  0.00           H  
HETATM   51  H17 UNL     1       3.369   1.673  -1.724  1.00  0.00           H  
HETATM   52  H18 UNL     1       3.866   0.373  -2.765  1.00  0.00           H  
HETATM   53  H19 UNL     1       5.919   0.148  -1.810  1.00  0.00           H  
HETATM   54  H20 UNL     1       5.584   1.851  -1.543  1.00  0.00           H  
HETATM   55  H21 UNL     1       6.095   1.538   0.643  1.00  0.00           H  
HETATM   56  H22 UNL     1       6.497  -0.863  -0.358  1.00  0.00           H  
HETATM   57  H23 UNL     1       5.014  -0.821   2.404  1.00  0.00           H  
HETATM   58  H24 UNL     1       3.841   0.274   3.181  1.00  0.00           H  
HETATM   59  H25 UNL     1       5.474   0.915   2.817  1.00  0.00           H  
HETATM   60  H26 UNL     1       3.579   2.699   0.409  1.00  0.00           H  
HETATM   61  H27 UNL     1       4.426   2.567   1.932  1.00  0.00           H  
HETATM   62  H28 UNL     1       2.367   3.063   2.309  1.00  0.00           H  
HETATM   63  H29 UNL     1       3.961  -1.324   0.776  1.00  0.00           H  
HETATM   64  H30 UNL     1       2.403  -1.032   2.380  1.00  0.00           H  
HETATM   65  H31 UNL     1       1.441   0.179   1.547  1.00  0.00           H  
HETATM   66  H32 UNL     1       2.002  -2.737   0.766  1.00  0.00           H  
HETATM   67  H33 UNL     1       0.533  -2.083   1.479  1.00  0.00           H  
HETATM   68  H34 UNL     1       0.860  -2.640  -2.522  1.00  0.00           H  
HETATM   69  H35 UNL     1       0.029  -3.478  -1.233  1.00  0.00           H  
HETATM   70  H36 UNL     1       1.754  -3.460  -1.105  1.00  0.00           H  
HETATM   71  H37 UNL     1      -0.383  -1.052  -2.788  1.00  0.00           H  
HETATM   72  H38 UNL     1      -1.348  -2.479  -2.341  1.00  0.00           H  
HETATM   73  H39 UNL     1      -2.050  -0.791  -2.267  1.00  0.00           H  
HETATM   74  H40 UNL     1      -1.063  -3.156   0.439  1.00  0.00           H  
HETATM   75  H41 UNL     1      -1.448  -1.700   1.349  1.00  0.00           H  
HETATM   76  H42 UNL     1      -3.014  -2.248  -1.192  1.00  0.00           H  
HETATM   77  H43 UNL     1      -3.374  -2.929   0.404  1.00  0.00           H  
HETATM   78  H44 UNL     1      -3.387  -1.764   2.209  1.00  0.00           H  
HETATM   79  H45 UNL     1      -5.026  -1.479   1.575  1.00  0.00           H  
HETATM   80  H46 UNL     1      -4.039  -0.128   2.349  1.00  0.00           H  
HETATM   81  H47 UNL     1      -4.250  -0.131  -1.593  1.00  0.00           H  
HETATM   82  H48 UNL     1      -5.334  -2.080  -1.227  1.00  0.00           H  
HETATM   83  H49 UNL     1      -5.588   0.434   1.103  1.00  0.00           H  
HETATM   84  H50 UNL     1      -6.352   0.768  -1.524  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3    4   33
CONECT    3   38   39   40
CONECT    4    5   41   42
CONECT    5    6   29   43
CONECT    6    7    7   25
CONECT    7    8   44
CONECT    8    9   45   46
CONECT    9   10   23   47
CONECT   10   11   12   20
CONECT   11   48   49   50
CONECT   12   13   51   52
CONECT   13   14   53   54
CONECT   14   15   16   55
CONECT   15   56
CONECT   16   17   18   20
CONECT   17   57   58   59
CONECT   18   19   60   61
CONECT   19   62
CONECT   20   21   63
CONECT   21   22   64   65
CONECT   22   23   66   67
CONECT   23   24   25
CONECT   24   68   69   70
CONECT   25   26   27
CONECT   26   71   72   73
CONECT   27   28   74   75
CONECT   28   29   76   77
CONECT   29   30   31
CONECT   30   78   79   80
CONECT   31   32   33   81
CONECT   32   82
CONECT   33   34   83
CONECT   34   84
END

HMDB0260153
     RDKit          3D
(3R,4S,4Ar,6aS,6bR,9S,10S,12aR)-9-(hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamet...
 84 88  0  0  0  0  0  0  0  0999 V2000
   -4.6131    2.6154    1.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3182    1.9593    0.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7249    3.0092   -0.7676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8569    1.7014    0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3849    0.3334    0.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0866    0.0978   -0.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3220    1.0986   -0.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9508    0.9343   -1.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5879   -0.3957   -1.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0704   -0.3886   -0.9313 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6616   -1.6651   -1.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8018    0.6949   -1.6757 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2197    0.8238   -1.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4704    0.7113    0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1797   -0.4667    0.4843 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1972    0.6873    1.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6839    0.2177    2.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6495    2.0378    1.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4928    2.1157    2.0493 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3273   -0.3942    0.5472 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927   -0.6720    1.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3392   -1.8468    0.7543 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8277   -1.5081   -0.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9357   -2.8266   -1.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6600   -1.2606   -0.6331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1465   -1.4430   -2.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4111   -2.1465    0.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8802   -2.0641   -0.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3893   -0.7410    0.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0535   -1.0047    1.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5595   -0.3641   -0.5785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4666   -1.4267   -0.5091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2298    0.8095    0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3961    1.1135   -0.6086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6674    2.4347    1.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9149    2.2658    2.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4414    3.7044    1.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5577    4.0281   -0.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0521    2.9117   -1.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7523    2.8542   -1.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5660    1.9482   -0.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3590    2.4682    0.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0709    0.3669    1.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6808    2.1009   -0.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7674    1.3701   -2.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6012    1.7395   -0.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6135   -0.7029   -2.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7263   -1.4981   -1.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1541   -2.0254   -2.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8505   -2.4191   -0.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3687    1.6733   -1.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8662    0.3728   -2.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9194    0.1478   -1.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5837    1.8505   -1.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0952    1.5377    0.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4967   -0.8630   -0.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0145   -0.8209    2.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8413    0.2741    3.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4739    0.9146    2.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5792    2.6991    0.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4258    2.5667    1.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3669    3.0635    2.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9613   -1.3241    0.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4031   -1.0325    2.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4410    0.1791    1.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0022   -2.7371    0.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5328   -2.0827    1.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8599   -2.6396   -2.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0288   -3.4780   -1.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7544   -3.4597   -1.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3833   -1.0515   -2.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3478   -2.4792   -2.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0499   -0.7908   -2.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0631   -3.1565    0.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4477   -1.6999    1.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0138   -2.2477   -1.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3736   -2.9291    0.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3866   -1.7640    2.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0259   -1.4786    1.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0387   -0.1284    2.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2499   -0.1311   -1.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3340   -2.0804   -1.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5882    0.4335    1.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3522    0.7683   -1.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 16 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33  2  1  0
 29  5  1  0
 25  6  1  0
 23  9  1  0
 20 10  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  5 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
 11 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  0
 12 52  1  0
 13 53  1  0
 13 54  1  0
 14 55  1  0
 15 56  1  0
 17 57  1  0
 17 58  1  0
 17 59  1  0
 18 60  1  0
 18 61  1  0
 19 62  1  0
 20 63  1  0
 21 64  1  0
 21 65  1  0
 22 66  1  0
 22 67  1  0
 24 68  1  0
 24 69  1  0
 24 70  1  0
 26 71  1  0
 26 72  1  0
 26 73  1  0
 27 74  1  0
 27 75  1  0
 28 76  1  0
 28 77  1  0
 30 78  1  0
 30 79  1  0
 30 80  1  0
 31 81  1  0
 32 82  1  0
 33 83  1  0
 34 84  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Soyasapogenol m4	HMDB
Olean-12-ene-3,21,22,23-tetrol	MeSH

Chemical Formula

C₃₀H₅₀O₄

Average Molecular Weight

474.7156

Monoisotopic Molecular Weight

474.370910088

IUPAC Name

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-icosahydropicene-3,4,10-triol

Traditional Name

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

CAS Registry Number

508-01-0

SMILES

CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CCC2(C)C(O)C1O

InChI Identifier

InChI=1S/C30H50O4/c1-25(2)16-19-18-8-9-21-27(4)12-11-22(32)28(5,17-31)20(27)10-13-30(21,7)29(18,6)15-14-26(19,3)24(34)23(25)33/h8,19-24,31-34H,9-17H2,1-7H3

InChI Key

CDDWAYFUFNQLRZ-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
Polyol
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

a soyasapogenol (CPD-13251 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	308 - 312 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0099 g/L	ALOGPS
logP	4.83	ALOGPS
logP	3.97	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	13.41	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	80.92 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	136.4 m³·mol⁻¹	ChemAxon
Polarizability	56.89 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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]+	206.48	31661259
DarkChem	[M-H]-	201.336	31661259
DeepCCS	[M+H]+	219.771	30932474
DeepCCS	[M-H]-	217.413	30932474
DeepCCS	[M-2H]-	250.543	30932474
DeepCCS	[M+Na]+	225.865	30932474
AllCCS	[M+H]+	219.2	32859911
AllCCS	[M+H-H2O]+	217.7	32859911
AllCCS	[M+NH4]+	220.7	32859911
AllCCS	[M+Na]+	221.1	32859911
AllCCS	[M-H]-	210.9	32859911
AllCCS	[M+Na-2H]-	213.2	32859911
AllCCS	[M+HCOO]-	216.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Soyasapogenol A	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CCC2(C)C(O)C1O	2786.4	Standard polar	33892256
Soyasapogenol A	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CCC2(C)C(O)C1O	3604.9	Standard non polar	33892256
Soyasapogenol A	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CCC2(C)C(O)C1O	4122.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Soyasapogenol A,1TMS,isomer #1	CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(CO)C5CCC4(C)C3(C)CCC2(C)C(O)C1O	4023.2	Semi standard non polar	33892256
Soyasapogenol A,1TMS,isomer #2	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO[Si](C)(C)C)C5CCC4(C)C3(C)CCC2(C)C(O)C1O	4014.6	Semi standard non polar	33892256
Soyasapogenol A,1TMS,isomer #3	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CCC2(C)C(O[Si](C)(C)C)C1O	4026.5	Semi standard non polar	33892256
Soyasapogenol A,1TMS,isomer #4	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CCC2(C)C(O)C1O[Si](C)(C)C	4038.7	Semi standard non polar	33892256
Soyasapogenol A,2TMS,isomer #1	CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5CCC4(C)C3(C)CCC2(C)C(O)C1O	4087.9	Semi standard non polar	33892256
Soyasapogenol A,2TMS,isomer #2	CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(CO)C5CCC4(C)C3(C)CCC2(C)C(O[Si](C)(C)C)C1O	3996.1	Semi standard non polar	33892256
Soyasapogenol A,2TMS,isomer #3	CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(CO)C5CCC4(C)C3(C)CCC2(C)C(O)C1O[Si](C)(C)C	4046.6	Semi standard non polar	33892256
Soyasapogenol A,2TMS,isomer #4	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO[Si](C)(C)C)C5CCC4(C)C3(C)CCC2(C)C(O[Si](C)(C)C)C1O	3991.8	Semi standard non polar	33892256
Soyasapogenol A,2TMS,isomer #5	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO[Si](C)(C)C)C5CCC4(C)C3(C)CCC2(C)C(O)C1O[Si](C)(C)C	4048.3	Semi standard non polar	33892256
Soyasapogenol A,2TMS,isomer #6	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CCC2(C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4056.9	Semi standard non polar	33892256
Soyasapogenol A,3TMS,isomer #1	CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5CCC4(C)C3(C)CCC2(C)C(O[Si](C)(C)C)C1O	3934.8	Semi standard non polar	33892256
Soyasapogenol A,3TMS,isomer #2	CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5CCC4(C)C3(C)CCC2(C)C(O)C1O[Si](C)(C)C	3993.9	Semi standard non polar	33892256
Soyasapogenol A,3TMS,isomer #3	CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(CO)C5CCC4(C)C3(C)CCC2(C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3963.0	Semi standard non polar	33892256
Soyasapogenol A,3TMS,isomer #4	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO[Si](C)(C)C)C5CCC4(C)C3(C)CCC2(C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3940.6	Semi standard non polar	33892256
Soyasapogenol A,4TMS,isomer #1	CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5CCC4(C)C3(C)CCC2(C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3903.1	Semi standard non polar	33892256
Soyasapogenol A,1TBDMS,isomer #1	CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(CO)C5CCC4(C)C3(C)CCC2(C)C(O)C1O	4249.2	Semi standard non polar	33892256
Soyasapogenol A,1TBDMS,isomer #2	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC4(C)C3(C)CCC2(C)C(O)C1O	4261.3	Semi standard non polar	33892256
Soyasapogenol A,1TBDMS,isomer #3	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CCC2(C)C(O[Si](C)(C)C(C)(C)C)C1O	4246.6	Semi standard non polar	33892256
Soyasapogenol A,1TBDMS,isomer #4	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CCC2(C)C(O)C1O[Si](C)(C)C(C)(C)C	4265.8	Semi standard non polar	33892256
Soyasapogenol A,2TBDMS,isomer #1	CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC4(C)C3(C)CCC2(C)C(O)C1O	4556.1	Semi standard non polar	33892256
Soyasapogenol A,2TBDMS,isomer #2	CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(CO)C5CCC4(C)C3(C)CCC2(C)C(O[Si](C)(C)C(C)(C)C)C1O	4427.1	Semi standard non polar	33892256
Soyasapogenol A,2TBDMS,isomer #3	CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(CO)C5CCC4(C)C3(C)CCC2(C)C(O)C1O[Si](C)(C)C(C)(C)C	4486.7	Semi standard non polar	33892256
Soyasapogenol A,2TBDMS,isomer #4	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC4(C)C3(C)CCC2(C)C(O[Si](C)(C)C(C)(C)C)C1O	4435.1	Semi standard non polar	33892256
Soyasapogenol A,2TBDMS,isomer #5	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC4(C)C3(C)CCC2(C)C(O)C1O[Si](C)(C)C(C)(C)C	4495.3	Semi standard non polar	33892256
Soyasapogenol A,2TBDMS,isomer #6	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CCC2(C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4499.9	Semi standard non polar	33892256
Soyasapogenol A,3TBDMS,isomer #1	CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC4(C)C3(C)CCC2(C)C(O[Si](C)(C)C(C)(C)C)C1O	4590.4	Semi standard non polar	33892256
Soyasapogenol A,3TBDMS,isomer #2	CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC4(C)C3(C)CCC2(C)C(O)C1O[Si](C)(C)C(C)(C)C	4653.4	Semi standard non polar	33892256
Soyasapogenol A,3TBDMS,isomer #3	CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(CO)C5CCC4(C)C3(C)CCC2(C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4603.9	Semi standard non polar	33892256
Soyasapogenol A,3TBDMS,isomer #4	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC4(C)C3(C)CCC2(C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4579.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Soyasapogenol A GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-0003900000-a9098142a7e90146bb58	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Soyasapogenol A GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Soyasapogenol A GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Soyasapogenol A GC-MS (TBDMS_2_6) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Soyasapogenol A GC-MS (TBDMS_3_3) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Soyasapogenol A GC-MS (TBDMS_3_4) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Soyasapogenol A GC-MS ("Soyasapogenol A,2TBDMS,#6" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Soyasapogenol A GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Soyasapogenol A GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Soyasapogenol A GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Soyasapogenol A GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Soyasapogenol A GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Soyasapogenol A GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Soyasapogenol A GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Soyasapogenol A GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Soyasapogenol A GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Soyasapogenol A GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Soyasapogenol A GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Soyasapogenol A GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Soyasapogenol A GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Soyasapogenol A GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Soyasapogenol A GC-MS (TMS_4_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Soyasapogenol A GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Soyasapogenol A GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Soyasapogenol A GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Soyasapogenol A 6V, Positive-QTOF	splash10-0aba-0343900000-ca68411646842fab00d7	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Soyasapogenol A 6V, Positive-QTOF	splash10-0aba-0343900000-029f25f92afbbd4cf24a	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Soyasapogenol A 10V, Negative-QTOF	splash10-00di-0000900000-10c2fa2fd52069912c00	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Soyasapogenol A 20V, Negative-QTOF	splash10-0adl-0000900000-68128186d6e45ab58d0a	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Soyasapogenol A 40V, Negative-QTOF	splash10-004i-0000900000-03a9e4867c67d00a4a6c	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Soyasapogenol A 10V, Negative-QTOF	splash10-00di-0000900000-e0c475e06206a301721d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Soyasapogenol A 20V, Negative-QTOF	splash10-00di-0000900000-4ed142221568ebe0c488	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Soyasapogenol A 40V, Negative-QTOF	splash10-05i0-1000900000-4806f4d20c23c79eb4b6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Soyasapogenol A 10V, Positive-QTOF	splash10-0a70-0000900000-d701748cbc0899774d6b	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Soyasapogenol A 20V, Positive-QTOF	splash10-052r-0122900000-3d7e07c19134bd3edf54	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Soyasapogenol A 40V, Positive-QTOF	splash10-000i-1269400000-777d1e85fc04e88a6907	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Soyasapogenol A 10V, Positive-QTOF	splash10-056r-0001900000-1716774d32676999853b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Soyasapogenol A 20V, Positive-QTOF	splash10-066r-0639300000-c6dda741ed4388affa9b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Soyasapogenol A 40V, Positive-QTOF	splash10-05mo-2953200000-70d5dad222829c83dec5	2021-09-22	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

FDB013002

KNApSAcK ID

C00053791

Chemspider ID

13248786

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12442845

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 A (HMDB0034505)

MOL for HMDB0034505 (Soyasapogenol A)

3D MOL for HMDB0034505 (Soyasapogenol A)

3D SDF for HMDB0034505 (Soyasapogenol A)

3D-SDF for HMDB0034505 (Soyasapogenol A)

PDB for HMDB0034505 (Soyasapogenol A)

3D PDB for HMDB0034505 (Soyasapogenol A)

SMILES for HMDB0034505 (Soyasapogenol A)

INCHI for HMDB0034505 (Soyasapogenol A)

Structure for HMDB0034505 (Soyasapogenol A)

3D Structure for HMDB0034505 (Soyasapogenol A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra