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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:21:34 UTC

Update Date

2022-03-07 02:56:21 UTC

HMDB ID

HMDB0039822

Secondary Accession Numbers

HMDB39822

Metabolite Identification

Common Name

Stigmastane-3,6-dione

Description

Stigmastane-3,6-dione 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. Thus, stigmastane-3,6-dione is considered to be a sterol lipid molecule. Stigmastane-3,6-dione is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

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


  Mrv0541 02241211052D          

 31 34  0  0  0  0            999 V2000
   -2.3051    0.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2928   -0.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0130   -0.3683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7210   -0.7931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7058   -1.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4152   -2.0441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9855   -2.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2790   -1.5931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5574   -1.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8481   -1.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2873    2.1663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8481    1.5629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6426    1.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2364    1.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0282    1.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2289    2.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6351    2.8179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1003    1.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1717    0.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6089    0.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1066    0.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6310   -0.5607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1580   -0.3189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8632   -0.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5849   -0.3436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000    0.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8921    0.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5409   -2.8179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4214    0.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6207    0.8715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4152    1.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  2 25  1  0  0  0  0
  3  4  1  0  0  0  0
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  5  6  2  0  0  0  0
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 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  1  0  0  0  0
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 15 30  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
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 19 23  1  0  0  0  0
 19 27  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
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END

HMDB0039822
     RDKit          3D
Stigmastane-3,6-dione
 79 82  0  0  0  0  0  0  0  0999 V2000
   -6.7015   -2.4918    1.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
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 31 79  1  0
M  END


  Mrv0541 02241211052D          

 31 34  0  0  0  0            999 V2000
   -2.3051    0.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2928   -0.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0130   -0.3683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7210   -0.7931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0039822

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(CCC(C)C1CCC2C3CC(=O)C4CC(=O)CCC4(C)C3CCC12C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C29H48O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31)26-16-21(30)12-14-29(26,6)25(22)13-15-28(23,24)5/h18-20,22-26H,7-17H2,1-6H3

> <INCHI_KEY>
HMMVBUVVQLUGQA-UHFFFAOYSA-N

> <FORMULA>
C29H48O2

> <MOLECULAR_WEIGHT>
428.6902

> <EXACT_MASS>
428.36543078

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
53.661714923109066

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-(5-ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,8-dione

> <ALOGPS_LOGP>
6.16

> <JCHEM_LOGP>
7.534306531666669

> <ALOGPS_LOGS>
-7.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.767757604997048

> <JCHEM_PKA_STRONGEST_BASIC>
-7.095221451736972

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
128.55529999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.47e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-(5-ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,8-dione

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0039822
     RDKit          3D
Stigmastane-3,6-dione
 79 82  0  0  0  0  0  0  0  0999 V2000
   -6.7015   -2.4918    1.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3367   -1.9033    0.8944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3716   -0.4684    0.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9457    0.1108    0.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2260   -0.5381   -0.7463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8774    0.0011   -1.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4789   -0.9005   -2.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7721   -0.1379   -0.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9868    0.4632    1.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4003    0.8448    1.7935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2764    0.2377    0.7585 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6976    0.4877    0.8386 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1990    1.8689    0.9549 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6450    1.7469    1.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0984    2.2820    2.2734 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4962    0.9488    0.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6440    0.4046    1.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5227   -0.5027    0.4624 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6908   -0.2884    0.2822 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7991   -1.6963   -0.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3438   -1.4844    0.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8369   -0.1339   -0.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3415   -0.0704   -1.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3710   -0.1588   -0.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7633    0.4155   -1.6289 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2561    0.1705   -1.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5185    0.6221   -0.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1415    2.0804   -0.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2199    0.0198   -0.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6890   -0.2008   -0.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0158    1.5242   -0.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0970   -3.0624    0.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4482   -1.7706    1.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6415   -3.2612    1.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7578   -2.0323    1.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7726   -2.5274    0.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7238    0.0632    1.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4584    0.0305    1.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0200    1.1962    0.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2226   -1.6586   -0.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8885   -0.3692   -1.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9963    0.9973   -1.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9608   -1.7604   -1.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4212   -1.3190   -2.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9124   -0.3231   -3.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4515   -1.1837    0.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3323   -0.3423    1.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6195    1.3296    1.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5021    1.9186    1.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6187    0.3229    2.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1353   -0.8839    0.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0983   -0.0994    1.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6961    2.4659    1.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2212    2.4392   -0.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0128    1.6812   -0.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2002    1.2169    1.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1783   -0.1936    2.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9772   -1.8223   -1.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1342   -2.5582    0.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0638   -1.6620    1.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7804   -2.2481   -0.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0416   -0.9976   -2.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4617    0.0495   -1.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9600    0.8488   -2.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0041   -1.2300   -0.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945    1.4707   -1.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1910   -0.1432   -2.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9313    0.8264   -2.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1357   -0.8610   -1.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3421    2.4132   -1.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9139    2.2421   -0.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7283    2.7378    0.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8738   -0.4582   -1.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1439    0.2289    0.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1327    0.4968   -1.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0680   -1.1772   -0.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1545    1.7494   -1.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8666    1.9924    0.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9516    1.9742   -1.1492 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
  6  7  1  0
  6  8  1  0
  8  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  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
  3 29  1  0
 29 30  1  0
 29 31  1  0
 27  8  1  0
 27 11  1  0
 24 12  1  0
 22 16  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  0
 12 52  1  0
 13 53  1  0
 13 54  1  0
 16 55  1  0
 17 56  1  0
 17 57  1  0
 20 58  1  0
 20 59  1  0
 21 60  1  0
 21 61  1  0
 23 62  1  0
 23 63  1  0
 23 64  1  0
 24 65  1  0
 25 66  1  0
 25 67  1  0
 26 68  1  0
 26 69  1  0
 28 70  1  0
 28 71  1  0
 28 72  1  0
 29 73  1  0
 30 74  1  0
 30 75  1  0
 30 76  1  0
 31 77  1  0
 31 78  1  0
 31 79  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      -4.303   0.105   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.280  -1.437   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.624  -0.687   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.946  -1.480   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.917  -3.020   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -8.242  -3.816   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -5.573  -3.767   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.254  -2.974   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.907  -3.720   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.583  -2.928   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.536   4.044   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.583   2.917   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.066   3.341   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.175   2.273   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.653   2.697   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.027   4.190   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.919   5.260   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.187   2.476   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.321   0.942   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.137   1.444   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.066   0.215   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.178  -1.047   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.295  -0.595   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.611  -1.388   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.958  -0.641   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.987   0.893   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.665   1.691   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -2.876  -5.260   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       6.387   0.131   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.759   1.627   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.242   2.050   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    8   25                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    2    7    9                                                  
CONECT    9    8   10   28                                                  
CONECT   10    9   24                                                       
CONECT   11   12                                                            
CONECT   12   11   13   20                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   30                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   19                                                            
CONECT   19   18   20   23   27                                             
CONECT   20   12   19   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   19   22   24                                                  
CONECT   24   10   23   25                                                  
CONECT   25    2   24   26                                                  
CONECT   26   25   27                                                       
CONECT   27   19   26                                                       
CONECT   28    9                                                            
CONECT   29   30                                                            
CONECT   30   15   29   31                                                  
CONECT   31   30                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

COMPND    HMDB0039822
HETATM    1  C1  UNL     1      -6.702  -2.492   1.134  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.337  -1.903   0.894  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.372  -0.468   0.585  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.946   0.111   0.374  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.226  -0.538  -0.746  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.877   0.001  -1.072  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.479  -0.900  -2.305  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.772  -0.138  -0.128  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.987   0.463   1.245  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.400   0.845   1.794  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.276   0.238   0.758  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.698   0.488   0.839  1.00  0.00           C  
HETATM   13  C13 UNL     1       3.199   1.869   0.955  1.00  0.00           C  
HETATM   14  C14 UNL     1       4.645   1.747   1.306  1.00  0.00           C  
HETATM   15  O1  UNL     1       5.098   2.282   2.273  1.00  0.00           O  
HETATM   16  C15 UNL     1       5.496   0.949   0.425  1.00  0.00           C  
HETATM   17  C16 UNL     1       6.644   0.405   1.289  1.00  0.00           C  
HETATM   18  C17 UNL     1       7.523  -0.503   0.462  1.00  0.00           C  
HETATM   19  O2  UNL     1       8.691  -0.288   0.282  1.00  0.00           O  
HETATM   20  C18 UNL     1       6.799  -1.696  -0.113  1.00  0.00           C  
HETATM   21  C19 UNL     1       5.344  -1.484   0.192  1.00  0.00           C  
HETATM   22  C20 UNL     1       4.837  -0.134  -0.333  1.00  0.00           C  
HETATM   23  C21 UNL     1       5.342  -0.070  -1.783  1.00  0.00           C  
HETATM   24  C22 UNL     1       3.371  -0.159  -0.370  1.00  0.00           C  
HETATM   25  C23 UNL     1       2.763   0.415  -1.629  1.00  0.00           C  
HETATM   26  C24 UNL     1       1.256   0.170  -1.666  1.00  0.00           C  
HETATM   27  C25 UNL     1       0.519   0.622  -0.487  1.00  0.00           C  
HETATM   28  C26 UNL     1       0.141   2.080  -0.516  1.00  0.00           C  
HETATM   29  C27 UNL     1      -6.220   0.020  -0.516  1.00  0.00           C  
HETATM   30  C28 UNL     1      -7.689  -0.201  -0.429  1.00  0.00           C  
HETATM   31  C29 UNL     1      -6.016   1.524  -0.729  1.00  0.00           C  
HETATM   32  H1  UNL     1      -7.097  -3.062   0.269  1.00  0.00           H  
HETATM   33  H2  UNL     1      -7.448  -1.771   1.506  1.00  0.00           H  
HETATM   34  H3  UNL     1      -6.641  -3.261   1.962  1.00  0.00           H  
HETATM   35  H4  UNL     1      -4.758  -2.032   1.854  1.00  0.00           H  
HETATM   36  H5  UNL     1      -4.773  -2.527   0.162  1.00  0.00           H  
HETATM   37  H6  UNL     1      -5.724   0.063   1.525  1.00  0.00           H  
HETATM   38  H7  UNL     1      -3.458   0.030   1.374  1.00  0.00           H  
HETATM   39  H8  UNL     1      -4.020   1.196   0.186  1.00  0.00           H  
HETATM   40  H9  UNL     1      -3.223  -1.659  -0.680  1.00  0.00           H  
HETATM   41  H10 UNL     1      -3.889  -0.369  -1.660  1.00  0.00           H  
HETATM   42  H11 UNL     1      -1.996   0.997  -1.533  1.00  0.00           H  
HETATM   43  H12 UNL     1      -0.961  -1.760  -1.900  1.00  0.00           H  
HETATM   44  H13 UNL     1      -2.421  -1.319  -2.761  1.00  0.00           H  
HETATM   45  H14 UNL     1      -0.912  -0.323  -3.008  1.00  0.00           H  
HETATM   46  H15 UNL     1      -0.451  -1.184   0.034  1.00  0.00           H  
HETATM   47  H16 UNL     1      -1.332  -0.342   1.930  1.00  0.00           H  
HETATM   48  H17 UNL     1      -1.620   1.330   1.301  1.00  0.00           H  
HETATM   49  H18 UNL     1       0.502   1.919   1.946  1.00  0.00           H  
HETATM   50  H19 UNL     1       0.619   0.323   2.754  1.00  0.00           H  
HETATM   51  H20 UNL     1       1.135  -0.884   0.855  1.00  0.00           H  
HETATM   52  H21 UNL     1       3.098  -0.099   1.718  1.00  0.00           H  
HETATM   53  H22 UNL     1       2.696   2.466   1.744  1.00  0.00           H  
HETATM   54  H23 UNL     1       3.221   2.439  -0.020  1.00  0.00           H  
HETATM   55  H24 UNL     1       6.013   1.681  -0.265  1.00  0.00           H  
HETATM   56  H25 UNL     1       7.200   1.217   1.753  1.00  0.00           H  
HETATM   57  H26 UNL     1       6.178  -0.194   2.099  1.00  0.00           H  
HETATM   58  H27 UNL     1       6.977  -1.822  -1.178  1.00  0.00           H  
HETATM   59  H28 UNL     1       7.134  -2.558   0.501  1.00  0.00           H  
HETATM   60  H29 UNL     1       5.064  -1.662   1.227  1.00  0.00           H  
HETATM   61  H30 UNL     1       4.780  -2.248  -0.421  1.00  0.00           H  
HETATM   62  H31 UNL     1       5.042  -0.998  -2.292  1.00  0.00           H  
HETATM   63  H32 UNL     1       6.462   0.049  -1.799  1.00  0.00           H  
HETATM   64  H33 UNL     1       4.960   0.849  -2.291  1.00  0.00           H  
HETATM   65  H34 UNL     1       3.004  -1.230  -0.342  1.00  0.00           H  
HETATM   66  H35 UNL     1       2.995   1.471  -1.796  1.00  0.00           H  
HETATM   67  H36 UNL     1       3.191  -0.143  -2.486  1.00  0.00           H  
HETATM   68  H37 UNL     1       0.931   0.826  -2.538  1.00  0.00           H  
HETATM   69  H38 UNL     1       1.136  -0.861  -1.964  1.00  0.00           H  
HETATM   70  H39 UNL     1       0.342   2.413  -1.568  1.00  0.00           H  
HETATM   71  H40 UNL     1      -0.914   2.242  -0.347  1.00  0.00           H  
HETATM   72  H41 UNL     1       0.728   2.738   0.112  1.00  0.00           H  
HETATM   73  H42 UNL     1      -5.874  -0.458  -1.466  1.00  0.00           H  
HETATM   74  H43 UNL     1      -8.144   0.229   0.512  1.00  0.00           H  
HETATM   75  H44 UNL     1      -8.133   0.497  -1.224  1.00  0.00           H  
HETATM   76  H45 UNL     1      -8.068  -1.177  -0.706  1.00  0.00           H  
HETATM   77  H46 UNL     1      -5.155   1.749  -1.374  1.00  0.00           H  
HETATM   78  H47 UNL     1      -5.867   1.992   0.259  1.00  0.00           H  
HETATM   79  H48 UNL     1      -6.952   1.974  -1.149  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3   35   36
CONECT    3    4   29   37
CONECT    4    5   38   39
CONECT    5    6   40   41
CONECT    6    7    8   42
CONECT    7   43   44   45
CONECT    8    9   27   46
CONECT    9   10   47   48
CONECT   10   11   49   50
CONECT   11   12   27   51
CONECT   12   13   24   52
CONECT   13   14   53   54
CONECT   14   15   15   16
CONECT   16   17   22   55
CONECT   17   18   56   57
CONECT   18   19   19   20
CONECT   20   21   58   59
CONECT   21   22   60   61
CONECT   22   23   24
CONECT   23   62   63   64
CONECT   24   25   65
CONECT   25   26   66   67
CONECT   26   27   68   69
CONECT   27   28
CONECT   28   70   71   72
CONECT   29   30   31   73
CONECT   30   74   75   76
CONECT   31   77   78   79
END

HMDB0039822
     RDKit          3D
Stigmastane-3,6-dione
 79 82  0  0  0  0  0  0  0  0999 V2000
   -6.7015   -2.4918    1.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3367   -1.9033    0.8944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3716   -0.4684    0.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9457    0.1108    0.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2260   -0.5381   -0.7463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8774    0.0011   -1.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4789   -0.9005   -2.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7721   -0.1379   -0.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9868    0.4632    1.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4003    0.8448    1.7935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2764    0.2377    0.7585 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6976    0.4877    0.8386 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1990    1.8689    0.9549 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6450    1.7469    1.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0984    2.2820    2.2734 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4962    0.9488    0.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6440    0.4046    1.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5227   -0.5027    0.4624 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6908   -0.2884    0.2822 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7991   -1.6963   -0.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3438   -1.4844    0.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8369   -0.1339   -0.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3415   -0.0704   -1.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3710   -0.1588   -0.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7633    0.4155   -1.6289 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2561    0.1705   -1.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5185    0.6221   -0.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1415    2.0804   -0.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2199    0.0198   -0.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6890   -0.2008   -0.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0158    1.5242   -0.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0970   -3.0624    0.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4482   -1.7706    1.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6415   -3.2612    1.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7578   -2.0323    1.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7726   -2.5274    0.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7238    0.0632    1.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4584    0.0305    1.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0200    1.1962    0.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2226   -1.6586   -0.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8885   -0.3692   -1.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9963    0.9973   -1.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9608   -1.7604   -1.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4212   -1.3190   -2.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9124   -0.3231   -3.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4515   -1.1837    0.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3323   -0.3423    1.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6195    1.3296    1.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5021    1.9186    1.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6187    0.3229    2.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1353   -0.8839    0.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0983   -0.0994    1.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6961    2.4659    1.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2212    2.4392   -0.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0128    1.6812   -0.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2002    1.2169    1.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1783   -0.1936    2.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9772   -1.8223   -1.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1342   -2.5582    0.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0638   -1.6620    1.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7804   -2.2481   -0.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0416   -0.9976   -2.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4617    0.0495   -1.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9600    0.8488   -2.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0041   -1.2300   -0.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945    1.4707   -1.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1910   -0.1432   -2.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9313    0.8264   -2.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1357   -0.8610   -1.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3421    2.4132   -1.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9139    2.2421   -0.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7283    2.7378    0.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8738   -0.4582   -1.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1439    0.2289    0.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1327    0.4968   -1.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0680   -1.1772   -0.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1545    1.7494   -1.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8666    1.9924    0.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9516    1.9742   -1.1492 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
  6  7  1  0
  6  8  1  0
  8  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  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
  3 29  1  0
 29 30  1  0
 29 31  1  0
 27  8  1  0
 27 11  1  0
 24 12  1  0
 22 16  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  0
 12 52  1  0
 13 53  1  0
 13 54  1  0
 16 55  1  0
 17 56  1  0
 17 57  1  0
 20 58  1  0
 20 59  1  0
 21 60  1  0
 21 61  1  0
 23 62  1  0
 23 63  1  0
 23 64  1  0
 24 65  1  0
 25 66  1  0
 25 67  1  0
 26 68  1  0
 26 69  1  0
 28 70  1  0
 28 71  1  0
 28 72  1  0
 29 73  1  0
 30 74  1  0
 30 75  1  0
 30 76  1  0
 31 77  1  0
 31 78  1  0
 31 79  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₉H₄₈O₂

Average Molecular Weight

428.6902

Monoisotopic Molecular Weight

428.36543078

IUPAC Name

14-(5-ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,8-dione

Traditional Name

14-(5-ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,8-dione

CAS Registry Number

Not Available

SMILES

CCC(CCC(C)C1CCC2C3CC(=O)C4CC(=O)CCC4(C)C3CCC12C)C(C)C

InChI Identifier

InChI=1S/C29H48O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31)26-16-21(30)12-14-29(26,6)25(22)13-15-28(23,24)5/h18-20,22-26H,7-17H2,1-6H3

InChI Key

HMMVBUVVQLUGQA-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: HMDB0039822)
Cell membrane (HMDB: HMDB0039822)

Biofluid or Excreta

Urine (HMDB: HMDB0039822)

Tissue substructure

Hepatic tissue (HMDB: HMDB0039822)

Cellular substructure

Extracellular (HMDB: HMDB0039822)
Membrane (HMDB: HMDB0039822)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039822)

Source

Endogenous

Endogenous (HMDB: HMDB0039822)

Plant

Poaceae (HMDB: HMDB0039822)

Animal

Animal (HMDB: HMDB0039822)

Exogenous

Food

Food (HMDB: HMDB0039822)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereal

Wheat (FooDB: FOOD00561)

Cereals and cereal products (FooDB: FOOD00858)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0039822)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0039822)

Cellular process

Cell signaling (HMDB: HMDB0039822)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0039822)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0039822)

Nutrient

Nutrient (HMDB: HMDB0039822)

Molecular messenger

Signaling molecule (HMDB: HMDB0039822)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0039822)

Emulsifier (HMDB: HMDB0039822)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	195 - 198 °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	3.5e-05 g/L	ALOGPS
logP	6.16	ALOGPS
logP	7.53	ChemAxon
logS	-7.1	ALOGPS
pKa (Strongest Acidic)	17.77	ChemAxon
pKa (Strongest Basic)	-7.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	34.14 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	128.56 m³·mol⁻¹	ChemAxon
Polarizability	53.66 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	202.607	31661259
DarkChem	[M-H]-	198.756	31661259
DeepCCS	[M-2H]-	240.975	30932474
DeepCCS	[M+Na]+	216.203	30932474
AllCCS	[M+H]+	209.7	32859911
AllCCS	[M+H-H2O]+	207.8	32859911
AllCCS	[M+NH4]+	211.4	32859911
AllCCS	[M+Na]+	211.9	32859911
AllCCS	[M-H]-	207.1	32859911
AllCCS	[M+Na-2H]-	209.4	32859911
AllCCS	[M+HCOO]-	212.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Stigmastane-3,6-dione	CCC(CCC(C)C1CCC2C3CC(=O)C4CC(=O)CCC4(C)C3CCC12C)C(C)C	3185.1	Standard polar	33892256
Stigmastane-3,6-dione	CCC(CCC(C)C1CCC2C3CC(=O)C4CC(=O)CCC4(C)C3CCC12C)C(C)C	3389.5	Standard non polar	33892256
Stigmastane-3,6-dione	CCC(CCC(C)C1CCC2C3CC(=O)C4CC(=O)CCC4(C)C3CCC12C)C(C)C	3525.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Stigmastane-3,6-dione,1TMS,isomer #1	CCC(CCC(C)C1CCC2C3CC(O[Si](C)(C)C)=C4CC(=O)CCC4(C)C3CCC12C)C(C)C	3505.5	Semi standard non polar	33892256
Stigmastane-3,6-dione,1TMS,isomer #1	CCC(CCC(C)C1CCC2C3CC(O[Si](C)(C)C)=C4CC(=O)CCC4(C)C3CCC12C)C(C)C	3394.0	Standard non polar	33892256
Stigmastane-3,6-dione,1TMS,isomer #2	CCC(CCC(C)C1CCC2C3C=C(O[Si](C)(C)C)C4CC(=O)CCC4(C)C3CCC12C)C(C)C	3555.0	Semi standard non polar	33892256
Stigmastane-3,6-dione,1TMS,isomer #2	CCC(CCC(C)C1CCC2C3C=C(O[Si](C)(C)C)C4CC(=O)CCC4(C)C3CCC12C)C(C)C	3350.5	Standard non polar	33892256
Stigmastane-3,6-dione,1TMS,isomer #3	CCC(CCC(C)C1CCC2C3CC(=O)C4CC(O[Si](C)(C)C)=CCC4(C)C3CCC12C)C(C)C	3576.8	Semi standard non polar	33892256
Stigmastane-3,6-dione,1TMS,isomer #3	CCC(CCC(C)C1CCC2C3CC(=O)C4CC(O[Si](C)(C)C)=CCC4(C)C3CCC12C)C(C)C	3423.0	Standard non polar	33892256
Stigmastane-3,6-dione,1TMS,isomer #4	CCC(CCC(C)C1CCC2C3CC(=O)C4C=C(O[Si](C)(C)C)CCC4(C)C3CCC12C)C(C)C	3562.5	Semi standard non polar	33892256
Stigmastane-3,6-dione,1TMS,isomer #4	CCC(CCC(C)C1CCC2C3CC(=O)C4C=C(O[Si](C)(C)C)CCC4(C)C3CCC12C)C(C)C	3442.3	Standard non polar	33892256
Stigmastane-3,6-dione,2TMS,isomer #1	CCC(CCC(C)C1CCC2C3CC(O[Si](C)(C)C)=C4CC(O[Si](C)(C)C)=CCC4(C)C3CCC12C)C(C)C	3408.2	Semi standard non polar	33892256
Stigmastane-3,6-dione,2TMS,isomer #1	CCC(CCC(C)C1CCC2C3CC(O[Si](C)(C)C)=C4CC(O[Si](C)(C)C)=CCC4(C)C3CCC12C)C(C)C	3480.8	Standard non polar	33892256
Stigmastane-3,6-dione,2TMS,isomer #2	CCC(CCC(C)C1CCC2C3CC(O[Si](C)(C)C)=C4C=C(O[Si](C)(C)C)CCC4(C)C3CCC12C)C(C)C	3559.5	Semi standard non polar	33892256
Stigmastane-3,6-dione,2TMS,isomer #2	CCC(CCC(C)C1CCC2C3CC(O[Si](C)(C)C)=C4C=C(O[Si](C)(C)C)CCC4(C)C3CCC12C)C(C)C	3467.2	Standard non polar	33892256
Stigmastane-3,6-dione,2TMS,isomer #3	CCC(CCC(C)C1CCC2C3C=C(O[Si](C)(C)C)C4CC(O[Si](C)(C)C)=CCC4(C)C3CCC12C)C(C)C	3492.3	Semi standard non polar	33892256
Stigmastane-3,6-dione,2TMS,isomer #3	CCC(CCC(C)C1CCC2C3C=C(O[Si](C)(C)C)C4CC(O[Si](C)(C)C)=CCC4(C)C3CCC12C)C(C)C	3398.3	Standard non polar	33892256
Stigmastane-3,6-dione,2TMS,isomer #4	CCC(CCC(C)C1CCC2C3C=C(O[Si](C)(C)C)C4C=C(O[Si](C)(C)C)CCC4(C)C3CCC12C)C(C)C	3452.5	Semi standard non polar	33892256
Stigmastane-3,6-dione,2TMS,isomer #4	CCC(CCC(C)C1CCC2C3C=C(O[Si](C)(C)C)C4C=C(O[Si](C)(C)C)CCC4(C)C3CCC12C)C(C)C	3386.6	Standard non polar	33892256
Stigmastane-3,6-dione,1TBDMS,isomer #1	CCC(CCC(C)C1CCC2C3CC(O[Si](C)(C)C(C)(C)C)=C4CC(=O)CCC4(C)C3CCC12C)C(C)C	3723.0	Semi standard non polar	33892256
Stigmastane-3,6-dione,1TBDMS,isomer #1	CCC(CCC(C)C1CCC2C3CC(O[Si](C)(C)C(C)(C)C)=C4CC(=O)CCC4(C)C3CCC12C)C(C)C	3655.4	Standard non polar	33892256
Stigmastane-3,6-dione,1TBDMS,isomer #2	CCC(CCC(C)C1CCC2C3C=C(O[Si](C)(C)C(C)(C)C)C4CC(=O)CCC4(C)C3CCC12C)C(C)C	3761.2	Semi standard non polar	33892256
Stigmastane-3,6-dione,1TBDMS,isomer #2	CCC(CCC(C)C1CCC2C3C=C(O[Si](C)(C)C(C)(C)C)C4CC(=O)CCC4(C)C3CCC12C)C(C)C	3532.9	Standard non polar	33892256
Stigmastane-3,6-dione,1TBDMS,isomer #3	CCC(CCC(C)C1CCC2C3CC(=O)C4CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CCC12C)C(C)C	3792.8	Semi standard non polar	33892256
Stigmastane-3,6-dione,1TBDMS,isomer #3	CCC(CCC(C)C1CCC2C3CC(=O)C4CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CCC12C)C(C)C	3633.3	Standard non polar	33892256
Stigmastane-3,6-dione,1TBDMS,isomer #4	CCC(CCC(C)C1CCC2C3CC(=O)C4C=C(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C)C(C)C	3783.8	Semi standard non polar	33892256
Stigmastane-3,6-dione,1TBDMS,isomer #4	CCC(CCC(C)C1CCC2C3CC(=O)C4C=C(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C)C(C)C	3660.1	Standard non polar	33892256
Stigmastane-3,6-dione,2TBDMS,isomer #1	CCC(CCC(C)C1CCC2C3CC(O[Si](C)(C)C(C)(C)C)=C4CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CCC12C)C(C)C	3867.7	Semi standard non polar	33892256
Stigmastane-3,6-dione,2TBDMS,isomer #1	CCC(CCC(C)C1CCC2C3CC(O[Si](C)(C)C(C)(C)C)=C4CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CCC12C)C(C)C	3876.6	Standard non polar	33892256
Stigmastane-3,6-dione,2TBDMS,isomer #2	CCC(CCC(C)C1CCC2C3CC(O[Si](C)(C)C(C)(C)C)=C4C=C(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C)C(C)C	3981.8	Semi standard non polar	33892256
Stigmastane-3,6-dione,2TBDMS,isomer #2	CCC(CCC(C)C1CCC2C3CC(O[Si](C)(C)C(C)(C)C)=C4C=C(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C)C(C)C	3860.2	Standard non polar	33892256
Stigmastane-3,6-dione,2TBDMS,isomer #3	CCC(CCC(C)C1CCC2C3C=C(O[Si](C)(C)C(C)(C)C)C4CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CCC12C)C(C)C	3917.5	Semi standard non polar	33892256
Stigmastane-3,6-dione,2TBDMS,isomer #3	CCC(CCC(C)C1CCC2C3C=C(O[Si](C)(C)C(C)(C)C)C4CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CCC12C)C(C)C	3721.5	Standard non polar	33892256
Stigmastane-3,6-dione,2TBDMS,isomer #4	CCC(CCC(C)C1CCC2C3C=C(O[Si](C)(C)C(C)(C)C)C4C=C(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C)C(C)C	3913.9	Semi standard non polar	33892256
Stigmastane-3,6-dione,2TBDMS,isomer #4	CCC(CCC(C)C1CCC2C3C=C(O[Si](C)(C)C(C)(C)C)C4C=C(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C)C(C)C	3732.3	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Stigmastane-3,6-dione GC-MS (Non-derivatized) - 70eV, Positive	splash10-01p9-5449700000-7e8ac053fe0996f00fff	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Stigmastane-3,6-dione 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 - Stigmastane-3,6-dione 10V, Positive-QTOF	splash10-004i-0103900000-3e1803681d21bcd9c74e	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stigmastane-3,6-dione 20V, Positive-QTOF	splash10-01r2-5119300000-783aec1e9c7037062f72	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stigmastane-3,6-dione 40V, Positive-QTOF	splash10-00ls-8129000000-e2cb17793593d0be44c6	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stigmastane-3,6-dione 10V, Negative-QTOF	splash10-004i-0000900000-393482fca9430df6648a	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stigmastane-3,6-dione 20V, Negative-QTOF	splash10-004i-0000900000-f3b73b2d008e2cf847e4	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stigmastane-3,6-dione 40V, Negative-QTOF	splash10-0bta-9008600000-20a4f42bbee3e51b2484	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stigmastane-3,6-dione 10V, Positive-QTOF	splash10-004i-0012900000-33429f821eb84ba35349	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stigmastane-3,6-dione 20V, Positive-QTOF	splash10-004i-9324400000-5869be0ebda03c2ae74b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stigmastane-3,6-dione 40V, Positive-QTOF	splash10-0btc-9430000000-170a9cafbb0421d319dc	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stigmastane-3,6-dione 10V, Negative-QTOF	splash10-004i-0000900000-08c8d00e3f1ae63a05c9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stigmastane-3,6-dione 20V, Negative-QTOF	splash10-004i-0000900000-0e500dce472d218012a6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stigmastane-3,6-dione 40V, Negative-QTOF	splash10-056r-0015900000-52cf57bfcf07cb41785a	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB019473

KNApSAcK ID

C00031395

Chemspider ID

473230

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

543599

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 Stigmastane-3,6-dione (HMDB0039822)

MOL for HMDB0039822 (Stigmastane-3,6-dione)

3D MOL for HMDB0039822 (Stigmastane-3,6-dione)

3D SDF for HMDB0039822 (Stigmastane-3,6-dione)

3D-SDF for HMDB0039822 (Stigmastane-3,6-dione)

PDB for HMDB0039822 (Stigmastane-3,6-dione)

3D PDB for HMDB0039822 (Stigmastane-3,6-dione)

SMILES for HMDB0039822 (Stigmastane-3,6-dione)

INCHI for HMDB0039822 (Stigmastane-3,6-dione)

Structure for HMDB0039822 (Stigmastane-3,6-dione)

3D Structure for HMDB0039822 (Stigmastane-3,6-dione)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra