Hmdb loader

Showing metabocard for Soyasapogenol E (HMDB0034652)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:32:57 UTC
Update Date2022-03-07 02:54:11 UTC
HMDB IDHMDB0034652
Secondary Accession Numbers
  • HMDB34652
Metabolite Identification
Common NameSoyasapogenol E
DescriptionSoyasapogenol 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
Data?1563862598
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0034652 (Soyasapogenol E)

  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
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    2.2931   -4.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 28 33  1  0  0  0  0
M  END
Download

3D MOL for HMDB0034652 (Soyasapogenol E)

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
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 33 81  1  0
M  END
Download

3D SDF for HMDB0034652 (Soyasapogenol E)

  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
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 23  2  1  0  0  0  0
 23 14  1  0  0  0  0
 23 15  1  0  0  0  0
 24  3  1  0  0  0  0
 24 12  1  0  0  0  0
 24 18  1  0  0  0  0
 24 22  1  0  0  0  0
 25  4  1  0  0  0  0
 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

$$$$
Download

3D-SDF for HMDB0034652 (Soyasapogenol E)

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
Download

PDB for HMDB0034652 (Soyasapogenol E)

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
Download

3D PDB for HMDB0034652 (Soyasapogenol E)

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
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SMILES for HMDB0034652 (Soyasapogenol E)

CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CCC2(C)C(=O)C1
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INCHI for HMDB0034652 (Soyasapogenol E)

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
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View in JSmolView Stereo Labels
Synonyms
ValueSource
3,23-Dihydroxy-(3beta,4beta)-olean-12-en-22-oneHMDB
3,24-Dihydroxy-12-oleanen-22-oneHMDB
Chemical FormulaC30H48O3
Average Molecular Weight456.7003
Monoisotopic Molecular Weight456.360345402
IUPAC Name10-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 Name10-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 Number6750-59-0
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 KeyFNRBOAGVUNHDIL-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTriterpenoids
Direct ParentTriterpenoids
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 FrameworkAliphatic homopolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB013176
KNApSAcK IDC00043018
Chemspider ID16100549
KEGG Compound IDC17420
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound13632870
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.