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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:31:26 UTC

Update Date

2022-03-07 02:52:13 UTC

HMDB ID

HMDB0029607

Secondary Accession Numbers

HMDB29607

Metabolite Identification

Common Name

Stigmastentriol

Description

Stigmastentriol belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24. Stigmastentriol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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


  Mrv0541 02241209122D          

 32 35  0  0  0  0            999 V2000
   -1.6465   -2.9493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9312   -2.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2146   -2.9493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4966   -2.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2159   -2.9549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3150    0.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2284   -0.4787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5075   -0.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2132   -0.4787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2132   -1.3095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4966   -1.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2284   -1.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0043   -1.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4926   -0.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0098   -0.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2795    0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0731    0.7360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3619   -2.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0731   -2.9452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0069    2.9549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915    2.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4539    1.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6962    1.1432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9479    1.9424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 22  1  0  0  0  0
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 22 23  1  0  0  0  0
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 25 26  1  0  0  0  0
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 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END

HMDB0029607
     RDKit          3D
Stigmastentriol
 82 85  0  0  0  0  0  0  0  0999 V2000
   -7.7490   -0.1239    2.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
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 32 82  1  0
M  END


  Mrv0541 02241209122D          

 32 35  0  0  0  0            999 V2000
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 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 29  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029607

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(CC(O)C(C)C1CCC2C3C(O)C=C4CC(O)CCC4(C)C3CCC12C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C29H50O3/c1-7-19(17(2)3)14-25(31)18(4)22-8-9-23-27-24(11-13-29(22,23)6)28(5)12-10-21(30)15-20(28)16-26(27)32/h16-19,21-27,30-32H,7-15H2,1-6H3

> <INCHI_KEY>
NZSAHCYFUVNLPX-UHFFFAOYSA-N

> <FORMULA>
C29H50O3

> <MOLECULAR_WEIGHT>
446.7055

> <EXACT_MASS>
446.375995466

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
55.11007010414054

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-(5-ethyl-3-hydroxy-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-ene-5,9-diol

> <ALOGPS_LOGP>
4.76

> <JCHEM_LOGP>
5.382854658000001

> <ALOGPS_LOGS>
-4.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.19712821245737

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.204233421519334

> <JCHEM_PKA_STRONGEST_BASIC>
-0.43591104269902525

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
132.79709999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.98e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-(5-ethyl-3-hydroxy-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-ene-5,9-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029607
     RDKit          3D
Stigmastentriol
 82 85  0  0  0  0  0  0  0  0999 V2000
   -7.7490   -0.1239    2.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2638   -0.1551    2.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5635   -0.4101    0.9977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0865   -0.4499    1.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2727   -0.7202    0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6769   -2.0034   -0.4591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7683   -0.8212    0.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6359   -1.9426    1.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0060   -0.7352   -0.8345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2487    0.6056   -1.5064 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0428    1.4281   -1.3047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8322    0.5743   -0.4133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2617    0.8337   -0.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5677    1.1536    1.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1478    2.4714    1.5205 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9977    0.9680    1.5261 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8918    0.4287    0.7780 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3461    0.2763    1.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0869    1.1329    0.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4560    0.8172    0.3258 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7298    0.9424   -1.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3044    0.7603   -1.6089 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6004   -0.0902   -0.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2514   -1.4773   -0.7249 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1448   -0.2471   -0.8113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7150   -1.6254   -0.4643 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2244   -1.7668   -0.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4579   -0.8090   -0.9205 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7490   -0.9705   -2.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0431    0.6508    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6951    2.0526    0.5056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8217    0.4437   -1.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3028   -0.4772    3.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0998   -0.7671    1.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1010    0.9083    1.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0350   -1.0058    3.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9331    0.7994    2.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9116   -1.3851    0.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7225    0.4641    1.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9362   -1.2616    2.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4962   -0.0446   -0.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2523   -2.4659    0.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6141    0.1340    0.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8519   -2.6886    1.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5978   -1.5815    2.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5772   -2.5796    1.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4303   -1.4964   -1.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1060    1.1617   -1.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4026    0.4948   -2.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4734    1.7887   -2.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2646    2.3557   -0.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3186    0.6156    0.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5252    1.7764   -0.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9887    0.5182    1.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6391    2.7896    2.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3134    1.3393    2.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6152   -0.7889    1.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4637    0.7237    2.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9893    2.1823    0.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0271    1.5314   -0.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    1.8985   -1.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4268    0.1849   -1.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2437    0.1933   -2.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7891    1.7228   -1.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2280   -2.0471    0.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3573   -1.3318   -0.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8868   -1.9949   -1.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0656   -0.0921   -1.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2593   -2.0225    0.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9560   -2.3632   -1.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1725   -1.4868    0.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0052   -2.8366   -0.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5196   -1.7644   -2.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1510   -1.4177   -2.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9168   -0.0336   -2.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1870    0.6215    0.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1090    2.0997    1.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5531    2.7335    0.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0144    2.4562   -0.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1294    1.1823   -1.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8063    0.6687   -1.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6282   -0.6032   -1.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
  3 30  1  0
 30 31  1  0
 30 32  1  0
 28  9  1  0
 28 12  1  0
 25 13  1  0
 23 17  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  2 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  6 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 13 53  1  0
 14 54  1  0
 15 55  1  0
 16 56  1  0
 18 57  1  0
 18 58  1  0
 19 59  1  0
 20 60  1  0
 21 61  1  0
 21 62  1  0
 22 63  1  0
 22 64  1  0
 24 65  1  0
 24 66  1  0
 24 67  1  0
 25 68  1  0
 26 69  1  0
 26 70  1  0
 27 71  1  0
 27 72  1  0
 29 73  1  0
 29 74  1  0
 29 75  1  0
 30 76  1  0
 31 77  1  0
 31 78  1  0
 31 79  1  0
 32 80  1  0
 32 81  1  0
 32 82  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -3.073  -5.505   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.738  -4.735   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.401  -5.505   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.927  -4.740   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.270  -5.516   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.455   0.626   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.293  -0.894   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.947  -0.115   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.398  -0.894   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.398  -2.444   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.927  -3.210   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.293  -2.447   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.741  -2.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.653  -1.687   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.752  -0.436   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.255   1.045   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.736   1.374   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.738  -1.656   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.738  -3.197   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.066  -2.432   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.391  -3.194   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.409  -4.733   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -5.736  -5.498   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.013   5.516   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.104   4.424   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.586   4.753   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.939   3.695   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.847   2.606   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.614   2.914   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.702   1.826   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.166   2.134   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       3.636   3.626   0.000  0.00  0.00           O+0
CONECT    1    2   22                                                       
CONECT    2    1    3   19                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   11                                                  
CONECT    5    4                                                            
CONECT    6    7                                                            
CONECT    7    6    8   12   15                                             
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   19                                                  
CONECT   11    4   10   12                                                  
CONECT   12    7   11   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15    7   14   16                                                  
CONECT   16   15   17   31                                                  
CONECT   17   16                                                            
CONECT   18   19                                                            
CONECT   19    2   10   18   20                                             
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22    1   21   23                                                  
CONECT   23   22                                                            
CONECT   24   25                                                            
CONECT   25   24   26   29                                                  
CONECT   26   25                                                            
CONECT   27   28                                                            
CONECT   28   27   29                                                       
CONECT   29   25   28   30                                                  
CONECT   30   29   31                                                       
CONECT   31   16   30   32                                                  
CONECT   32   31                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    HMDB0029607
HETATM    1  C1  UNL     1      -7.749  -0.124   2.148  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.264  -0.155   2.350  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.564  -0.410   0.998  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.087  -0.450   1.236  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.273  -0.720   0.033  1.00  0.00           C  
HETATM    6  O1  UNL     1      -3.677  -2.003  -0.459  1.00  0.00           O  
HETATM    7  C6  UNL     1      -1.768  -0.821   0.380  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.636  -1.943   1.324  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.006  -0.735  -0.835  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.249   0.606  -1.506  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.043   1.428  -1.305  1.00  0.00           C  
HETATM   12  C11 UNL     1       0.832   0.574  -0.413  1.00  0.00           C  
HETATM   13  C12 UNL     1       2.262   0.834  -0.242  1.00  0.00           C  
HETATM   14  C13 UNL     1       2.568   1.154   1.211  1.00  0.00           C  
HETATM   15  O2  UNL     1       2.148   2.471   1.521  1.00  0.00           O  
HETATM   16  C14 UNL     1       3.998   0.968   1.526  1.00  0.00           C  
HETATM   17  C15 UNL     1       4.892   0.429   0.778  1.00  0.00           C  
HETATM   18  C16 UNL     1       6.346   0.276   1.174  1.00  0.00           C  
HETATM   19  C17 UNL     1       7.087   1.133   0.171  1.00  0.00           C  
HETATM   20  O3  UNL     1       8.456   0.817   0.326  1.00  0.00           O  
HETATM   21  C18 UNL     1       6.730   0.942  -1.248  1.00  0.00           C  
HETATM   22  C19 UNL     1       5.304   0.760  -1.609  1.00  0.00           C  
HETATM   23  C20 UNL     1       4.600  -0.090  -0.565  1.00  0.00           C  
HETATM   24  C21 UNL     1       5.251  -1.477  -0.725  1.00  0.00           C  
HETATM   25  C22 UNL     1       3.145  -0.247  -0.811  1.00  0.00           C  
HETATM   26  C23 UNL     1       2.715  -1.625  -0.464  1.00  0.00           C  
HETATM   27  C24 UNL     1       1.224  -1.767  -0.116  1.00  0.00           C  
HETATM   28  C25 UNL     1       0.458  -0.809  -0.920  1.00  0.00           C  
HETATM   29  C26 UNL     1       0.749  -0.970  -2.425  1.00  0.00           C  
HETATM   30  C27 UNL     1      -6.043   0.651   0.058  1.00  0.00           C  
HETATM   31  C28 UNL     1      -5.695   2.053   0.506  1.00  0.00           C  
HETATM   32  C29 UNL     1      -5.822   0.444  -1.386  1.00  0.00           C  
HETATM   33  H1  UNL     1      -8.303  -0.477   3.057  1.00  0.00           H  
HETATM   34  H2  UNL     1      -8.100  -0.767   1.304  1.00  0.00           H  
HETATM   35  H3  UNL     1      -8.101   0.908   1.948  1.00  0.00           H  
HETATM   36  H4  UNL     1      -6.035  -1.006   3.025  1.00  0.00           H  
HETATM   37  H5  UNL     1      -5.933   0.799   2.752  1.00  0.00           H  
HETATM   38  H6  UNL     1      -5.912  -1.385   0.650  1.00  0.00           H  
HETATM   39  H7  UNL     1      -3.722   0.464   1.777  1.00  0.00           H  
HETATM   40  H8  UNL     1      -3.936  -1.262   2.013  1.00  0.00           H  
HETATM   41  H9  UNL     1      -3.496  -0.045  -0.770  1.00  0.00           H  
HETATM   42  H10 UNL     1      -4.252  -2.466   0.177  1.00  0.00           H  
HETATM   43  H11 UNL     1      -1.614   0.134   0.989  1.00  0.00           H  
HETATM   44  H12 UNL     1      -0.852  -2.689   1.122  1.00  0.00           H  
HETATM   45  H13 UNL     1      -1.598  -1.582   2.395  1.00  0.00           H  
HETATM   46  H14 UNL     1      -2.577  -2.580   1.330  1.00  0.00           H  
HETATM   47  H15 UNL     1      -1.430  -1.496  -1.573  1.00  0.00           H  
HETATM   48  H16 UNL     1      -2.106   1.162  -1.138  1.00  0.00           H  
HETATM   49  H17 UNL     1      -1.403   0.495  -2.613  1.00  0.00           H  
HETATM   50  H18 UNL     1       0.473   1.789  -2.226  1.00  0.00           H  
HETATM   51  H19 UNL     1      -0.265   2.356  -0.732  1.00  0.00           H  
HETATM   52  H20 UNL     1       0.319   0.616   0.599  1.00  0.00           H  
HETATM   53  H21 UNL     1       2.525   1.776  -0.807  1.00  0.00           H  
HETATM   54  H22 UNL     1       1.989   0.518   1.909  1.00  0.00           H  
HETATM   55  H23 UNL     1       2.639   2.790   2.304  1.00  0.00           H  
HETATM   56  H24 UNL     1       4.313   1.339   2.516  1.00  0.00           H  
HETATM   57  H25 UNL     1       6.615  -0.789   1.118  1.00  0.00           H  
HETATM   58  H26 UNL     1       6.464   0.724   2.165  1.00  0.00           H  
HETATM   59  H27 UNL     1       6.989   2.182   0.518  1.00  0.00           H  
HETATM   60  H28 UNL     1       9.027   1.531  -0.028  1.00  0.00           H  
HETATM   61  H29 UNL     1       7.057   1.898  -1.778  1.00  0.00           H  
HETATM   62  H30 UNL     1       7.427   0.185  -1.709  1.00  0.00           H  
HETATM   63  H31 UNL     1       5.244   0.193  -2.561  1.00  0.00           H  
HETATM   64  H32 UNL     1       4.789   1.723  -1.776  1.00  0.00           H  
HETATM   65  H33 UNL     1       5.228  -2.047   0.200  1.00  0.00           H  
HETATM   66  H34 UNL     1       6.357  -1.332  -0.941  1.00  0.00           H  
HETATM   67  H35 UNL     1       4.887  -1.995  -1.632  1.00  0.00           H  
HETATM   68  H36 UNL     1       3.066  -0.092  -1.944  1.00  0.00           H  
HETATM   69  H37 UNL     1       3.259  -2.023   0.419  1.00  0.00           H  
HETATM   70  H38 UNL     1       2.956  -2.363  -1.289  1.00  0.00           H  
HETATM   71  H39 UNL     1       1.173  -1.487   0.953  1.00  0.00           H  
HETATM   72  H40 UNL     1       1.005  -2.837  -0.319  1.00  0.00           H  
HETATM   73  H41 UNL     1       1.520  -1.764  -2.601  1.00  0.00           H  
HETATM   74  H42 UNL     1      -0.151  -1.418  -2.954  1.00  0.00           H  
HETATM   75  H43 UNL     1       0.917  -0.034  -2.940  1.00  0.00           H  
HETATM   76  H44 UNL     1      -7.187   0.621   0.192  1.00  0.00           H  
HETATM   77  H45 UNL     1      -5.109   2.100   1.423  1.00  0.00           H  
HETATM   78  H46 UNL     1      -6.553   2.733   0.516  1.00  0.00           H  
HETATM   79  H47 UNL     1      -5.014   2.456  -0.303  1.00  0.00           H  
HETATM   80  H48 UNL     1      -5.129   1.182  -1.857  1.00  0.00           H  
HETATM   81  H49 UNL     1      -6.806   0.669  -1.929  1.00  0.00           H  
HETATM   82  H50 UNL     1      -5.628  -0.603  -1.662  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3   36   37
CONECT    3    4   30   38
CONECT    4    5   39   40
CONECT    5    6    7   41
CONECT    6   42
CONECT    7    8    9   43
CONECT    8   44   45   46
CONECT    9   10   28   47
CONECT   10   11   48   49
CONECT   11   12   50   51
CONECT   12   13   28   52
CONECT   13   14   25   53
CONECT   14   15   16   54
CONECT   15   55
CONECT   16   17   17   56
CONECT   17   18   23
CONECT   18   19   57   58
CONECT   19   20   21   59
CONECT   20   60
CONECT   21   22   61   62
CONECT   22   23   63   64
CONECT   23   24   25
CONECT   24   65   66   67
CONECT   25   26   68
CONECT   26   27   69   70
CONECT   27   28   71   72
CONECT   28   29
CONECT   29   73   74   75
CONECT   30   31   32   76
CONECT   31   77   78   79
CONECT   32   80   81   82
END

HMDB0029607
     RDKit          3D
Stigmastentriol
 82 85  0  0  0  0  0  0  0  0999 V2000
   -7.7490   -0.1239    2.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2638   -0.1551    2.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5635   -0.4101    0.9977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0865   -0.4499    1.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2727   -0.7202    0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6769   -2.0034   -0.4591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7683   -0.8212    0.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6359   -1.9426    1.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0060   -0.7352   -0.8345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2487    0.6056   -1.5064 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0428    1.4281   -1.3047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8322    0.5743   -0.4133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2617    0.8337   -0.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5677    1.1536    1.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1478    2.4714    1.5205 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9977    0.9680    1.5261 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8918    0.4287    0.7780 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3461    0.2763    1.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0869    1.1329    0.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4560    0.8172    0.3258 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7298    0.9424   -1.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3044    0.7603   -1.6089 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6004   -0.0902   -0.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2514   -1.4773   -0.7249 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1448   -0.2471   -0.8113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7150   -1.6254   -0.4643 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2244   -1.7668   -0.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4579   -0.8090   -0.9205 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7490   -0.9705   -2.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0431    0.6508    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6951    2.0526    0.5056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8217    0.4437   -1.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3028   -0.4772    3.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0998   -0.7671    1.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1010    0.9083    1.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0350   -1.0058    3.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9331    0.7994    2.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9116   -1.3851    0.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7225    0.4641    1.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9362   -1.2616    2.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4962   -0.0446   -0.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2523   -2.4659    0.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6141    0.1340    0.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8519   -2.6886    1.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5978   -1.5815    2.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5772   -2.5796    1.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4303   -1.4964   -1.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1060    1.1617   -1.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4026    0.4948   -2.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4734    1.7887   -2.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2646    2.3557   -0.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3186    0.6156    0.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5252    1.7764   -0.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9887    0.5182    1.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6391    2.7896    2.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3134    1.3393    2.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6152   -0.7889    1.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4637    0.7237    2.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9893    2.1823    0.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0271    1.5314   -0.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    1.8985   -1.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4268    0.1849   -1.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2437    0.1933   -2.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7891    1.7228   -1.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2280   -2.0471    0.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3573   -1.3318   -0.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8868   -1.9949   -1.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0656   -0.0921   -1.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2593   -2.0225    0.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9560   -2.3632   -1.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1725   -1.4868    0.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0052   -2.8366   -0.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5196   -1.7644   -2.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1510   -1.4177   -2.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9168   -0.0336   -2.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1870    0.6215    0.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1090    2.0997    1.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5531    2.7335    0.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0144    2.4562   -0.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1294    1.1823   -1.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8063    0.6687   -1.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6282   -0.6032   -1.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
  3 30  1  0
 30 31  1  0
 30 32  1  0
 28  9  1  0
 28 12  1  0
 25 13  1  0
 23 17  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  2 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  6 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 13 53  1  0
 14 54  1  0
 15 55  1  0
 16 56  1  0
 18 57  1  0
 18 58  1  0
 19 59  1  0
 20 60  1  0
 21 61  1  0
 21 62  1  0
 22 63  1  0
 22 64  1  0
 24 65  1  0
 24 66  1  0
 24 67  1  0
 25 68  1  0
 26 69  1  0
 26 70  1  0
 27 71  1  0
 27 72  1  0
 29 73  1  0
 29 74  1  0
 29 75  1  0
 30 76  1  0
 31 77  1  0
 31 78  1  0
 31 79  1  0
 32 80  1  0
 32 81  1  0
 32 82  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₉H₅₀O₃

Average Molecular Weight

446.7055

Monoisotopic Molecular Weight

446.375995466

IUPAC Name

14-(5-ethyl-3-hydroxy-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-ene-5,9-diol

Traditional Name

14-(5-ethyl-3-hydroxy-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-ene-5,9-diol

CAS Registry Number

Not Available

SMILES

CCC(CC(O)C(C)C1CCC2C3C(O)C=C4CC(O)CCC4(C)C3CCC12C)C(C)C

InChI Identifier

InChI=1S/C29H50O3/c1-7-19(17(2)3)14-25(31)18(4)22-8-9-23-27-24(11-13-29(22,23)6)28(5)12-10-21(30)15-20(28)16-26(27)32/h16-19,21-27,30-32H,7-15H2,1-6H3

InChI Key

NZSAHCYFUVNLPX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Stigmastanes and derivatives

Direct Parent

Stigmastanes and derivatives

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0029607)
Cell membrane (HMDB: HMDB0029607)

Biofluid or Excreta

Urine (HMDB: HMDB0029607)

Tissue substructure

Hepatic tissue (HMDB: HMDB0029607)

Cellular substructure

Extracellular (HMDB: HMDB0029607)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029607)

Source

Endogenous

Endogenous (HMDB: HMDB0029607)

Plant

Plant (HMDB: HMDB0029607)

Animal

Animal (HMDB: HMDB0029607)

Exogenous

Food

Food (HMDB: HMDB0029607)

Nut

Nuts (FooDB: FOOD00869)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0029607)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0029607)

Cellular process

Cell signaling (HMDB: HMDB0029607)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0029607)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0029607)

Molecular messenger

Signaling molecule (HMDB: HMDB0029607)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0029607)

Emulsifier (HMDB: HMDB0029607)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	130 - 140 °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	0.005 g/L	ALOGPS
logP	4.76	ALOGPS
logP	5.38	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	18.2	ChemAxon
pKa (Strongest Basic)	-0.44	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	60.69 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	132.8 m³·mol⁻¹	ChemAxon
Polarizability	55.11 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	205.081	31661259
DarkChem	[M-H]-	199.2	31661259
DeepCCS	[M-2H]-	243.035	30932474
DeepCCS	[M+Na]+	218.263	30932474
AllCCS	[M+H]+	214.5	32859911
AllCCS	[M+H-H2O]+	212.7	32859911
AllCCS	[M+NH4]+	216.1	32859911
AllCCS	[M+Na]+	216.6	32859911
AllCCS	[M-H]-	207.8	32859911
AllCCS	[M+Na-2H]-	210.3	32859911
AllCCS	[M+HCOO]-	213.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Stigmastentriol	CCC(CC(O)C(C)C1CCC2C3C(O)C=C4CC(O)CCC4(C)C3CCC12C)C(C)C	2924.1	Standard polar	33892256
Stigmastentriol	CCC(CC(O)C(C)C1CCC2C3C(O)C=C4CC(O)CCC4(C)C3CCC12C)C(C)C	2420.5	Standard non polar	33892256
Stigmastentriol	CCC(CC(O)C(C)C1CCC2C3C(O)C=C4CC(O)CCC4(C)C3CCC12C)C(C)C	3582.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Stigmastentriol,1TMS,isomer #1	CCC(CC(O[Si](C)(C)C)C(C)C1CCC2C3C(O)C=C4CC(O)CCC4(C)C3CCC12C)C(C)C	3655.5	Semi standard non polar	33892256
Stigmastentriol,1TMS,isomer #2	CCC(CC(O)C(C)C1CCC2C3C(O[Si](C)(C)C)C=C4CC(O)CCC4(C)C3CCC12C)C(C)C	3722.2	Semi standard non polar	33892256
Stigmastentriol,1TMS,isomer #3	CCC(CC(O)C(C)C1CCC2C3C(O)C=C4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C)C(C)C	3691.1	Semi standard non polar	33892256
Stigmastentriol,2TMS,isomer #1	CCC(CC(O[Si](C)(C)C)C(C)C1CCC2C3C(O[Si](C)(C)C)C=C4CC(O)CCC4(C)C3CCC12C)C(C)C	3637.8	Semi standard non polar	33892256
Stigmastentriol,2TMS,isomer #2	CCC(CC(O[Si](C)(C)C)C(C)C1CCC2C3C(O)C=C4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C)C(C)C	3635.0	Semi standard non polar	33892256
Stigmastentriol,2TMS,isomer #3	CCC(CC(O)C(C)C1CCC2C3C(O[Si](C)(C)C)C=C4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C)C(C)C	3716.8	Semi standard non polar	33892256
Stigmastentriol,3TMS,isomer #1	CCC(CC(O[Si](C)(C)C)C(C)C1CCC2C3C(O[Si](C)(C)C)C=C4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C)C(C)C	3525.5	Semi standard non polar	33892256
Stigmastentriol,1TBDMS,isomer #1	CCC(CC(O[Si](C)(C)C(C)(C)C)C(C)C1CCC2C3C(O)C=C4CC(O)CCC4(C)C3CCC12C)C(C)C	3887.8	Semi standard non polar	33892256
Stigmastentriol,1TBDMS,isomer #2	CCC(CC(O)C(C)C1CCC2C3C(O[Si](C)(C)C(C)(C)C)C=C4CC(O)CCC4(C)C3CCC12C)C(C)C	3940.4	Semi standard non polar	33892256
Stigmastentriol,1TBDMS,isomer #3	CCC(CC(O)C(C)C1CCC2C3C(O)C=C4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C)C(C)C	3901.2	Semi standard non polar	33892256
Stigmastentriol,2TBDMS,isomer #1	CCC(CC(O[Si](C)(C)C(C)(C)C)C(C)C1CCC2C3C(O[Si](C)(C)C(C)(C)C)C=C4CC(O)CCC4(C)C3CCC12C)C(C)C	4092.9	Semi standard non polar	33892256
Stigmastentriol,2TBDMS,isomer #2	CCC(CC(O[Si](C)(C)C(C)(C)C)C(C)C1CCC2C3C(O)C=C4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C)C(C)C	4098.6	Semi standard non polar	33892256
Stigmastentriol,2TBDMS,isomer #3	CCC(CC(O)C(C)C1CCC2C3C(O[Si](C)(C)C(C)(C)C)C=C4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C)C(C)C	4141.7	Semi standard non polar	33892256
Stigmastentriol,3TBDMS,isomer #1	CCC(CC(O[Si](C)(C)C(C)(C)C)C(C)C1CCC2C3C(O[Si](C)(C)C(C)(C)C)C=C4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C)C(C)C	4198.2	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 - Stigmastentriol GC-MS (Non-derivatized) - 70eV, Positive	splash10-017i-3122900000-8eac6fa71e6e5370a9ac	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Stigmastentriol GC-MS (3 TMS) - 70eV, Positive	splash10-0002-4010039000-e7e4933d5301e64f2322	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Stigmastentriol 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 - Stigmastentriol 10V, Positive-QTOF	splash10-01t9-0000900000-5def68ca947755d66e86	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stigmastentriol 20V, Positive-QTOF	splash10-01ta-2028900000-9c0ddd1f9fd1dffd5684	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stigmastentriol 40V, Positive-QTOF	splash10-0002-7429200000-74962a5fcac30e5c42ee	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stigmastentriol 10V, Negative-QTOF	splash10-0002-0000900000-eac218e92f5a8c61ad65	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stigmastentriol 20V, Negative-QTOF	splash10-002b-1001900000-95ed8153303bc62bbf62	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stigmastentriol 40V, Negative-QTOF	splash10-00mt-9157600000-716e1c0dc85d3439597b	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stigmastentriol 10V, Negative-QTOF	splash10-0002-0000900000-faa9c64132b6ef6d8e37	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stigmastentriol 20V, Negative-QTOF	splash10-0002-0000900000-afbca81595530942df5a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stigmastentriol 40V, Negative-QTOF	splash10-03xu-1102900000-7b5f9c93141eabb5da7d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stigmastentriol 10V, Positive-QTOF	splash10-0002-2504900000-d5f25b2d99c51a0d9332	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stigmastentriol 20V, Positive-QTOF	splash10-052e-8119200000-3111a6e4234aa623c059	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stigmastentriol 40V, Positive-QTOF	splash10-066u-9563000000-a34170895de6f25b128d	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular

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

FDB000773

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

72830915

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 Stigmastentriol (HMDB0029607)

MOL for HMDB0029607 (Stigmastentriol)

3D MOL for HMDB0029607 (Stigmastentriol)

3D SDF for HMDB0029607 (Stigmastentriol)

3D-SDF for HMDB0029607 (Stigmastentriol)

PDB for HMDB0029607 (Stigmastentriol)

3D PDB for HMDB0029607 (Stigmastentriol)

SMILES for HMDB0029607 (Stigmastentriol)

INCHI for HMDB0029607 (Stigmastentriol)

Structure for HMDB0029607 (Stigmastentriol)

3D Structure for HMDB0029607 (Stigmastentriol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra