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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:20:52 UTC

Update Date

2022-03-07 02:55:37 UTC

HMDB ID

HMDB0038063

Secondary Accession Numbers

HMDB38063

Metabolite Identification

Common Name

Stigmast-4-ene-3,6-dione

Description

Stigmast-4-ene-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, stigmast-4-ene-3,6-dione is considered to be a sterol. Based on a literature review a significant number of articles have been published on Stigmast-4-ene-3,6-dione.

Structure

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


  Mrv0541 02241221522D          

 31 34  0  0  0  0            999 V2000
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  8 31  2  0  0  0  0
M  END

HMDB0038063
     RDKit          3D
Stigmast-4-ene-3,6-dione
 77 80  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 02241221522D          

 31 34  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0038063

> <DATABASE_NAME>
hmdb

> <SMILES>
CC[C@H](CC[C@@H](C)C1CCC2C3CC(=O)C4=CC(=O)CC[C@]4(C)C3CC[C@]12C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C29H46O2/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/h16,18-20,22-25H,7-15,17H2,1-6H3/t19-,20-,22?,23?,24?,25?,28-,29-/m1/s1

> <INCHI_KEY>
UVFOCYGYACXLAY-UQYXHCMHSA-N

> <FORMULA>
C29H46O2

> <MOLECULAR_WEIGHT>
426.6743

> <EXACT_MASS>
426.349780716

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
53.047831650400724

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.20

> <JCHEM_LOGP>
7.744439378666669

> <ALOGPS_LOGS>
-7.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.654966237238803

> <JCHEM_PKA_STRONGEST_BASIC>
-6.6101311085305365

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
129.40789999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.21e-05 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0038063
     RDKit          3D
Stigmast-4-ene-3,6-dione
 77 80  0  0  0  0  0  0  0  0999 V2000
   -5.6210   -2.8815    0.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7437   -1.8711   -0.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0089   -0.4927   -0.0152 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0869    0.4742   -0.7436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6313    0.2328   -0.5288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8565    1.2778   -1.3273 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1721    2.6775   -0.9059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4377    0.9548   -1.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1957    2.0599   -2.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5159    2.3700   -1.6381 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7846    1.0201   -1.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0021    0.8172   -0.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5405    1.9422    0.5383 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9382    1.4748    0.8806 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7953    2.2484    1.3735 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3146    0.0641    0.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719   -0.2677    0.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8965   -1.6590    0.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9866   -2.1419    0.5291 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9219   -2.5155   -0.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5299   -1.9541   -0.5329 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2995   -1.0203    0.6357 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4934   -1.8428    1.9033 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9443   -0.4020    0.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8889   -1.3081    0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5290   -0.7120    0.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4499    0.7412   -0.3488 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2385    1.5890    0.8390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0612   -0.2059    1.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0766   -0.8834    2.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2501    1.3058    1.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1249   -3.4279    1.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6264   -2.5144    0.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8528   -3.7357   -0.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6683   -2.1623   -0.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9994   -1.8993   -1.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0350   -0.2264   -0.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3361    1.5092   -0.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3049    0.3242   -1.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4181    0.2124    0.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3843   -0.7410   -1.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3045    1.1714   -2.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2555    3.3204   -0.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8217    2.7329    0.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7603    3.2578   -1.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3800    0.0157   -2.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4309    2.9287   -2.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5103    1.6817   -3.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3168    2.5874   -2.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4415    3.1992   -0.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7691    0.3044   -1.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8252    0.6147   -1.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0441    2.0257    1.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5359    2.9186    0.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3223    0.5194    0.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2751   -2.6080   -1.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9124   -3.5563   -0.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3552   -1.4446   -1.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8166   -2.7934   -0.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6123   -1.7354    2.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6099   -2.9224    1.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4042   -1.5346    2.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6538   -0.1671    1.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0800   -1.6214   -1.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8905   -2.2332    0.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1295   -1.3656   -0.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1081   -0.8317    1.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7938    1.8415    1.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5941    1.0348    1.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8091    2.5391    0.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0342   -0.3940    1.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8823   -1.8930    2.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1271   -0.2787    3.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1155   -0.7115    1.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8344    1.4734    2.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2965    1.8334    1.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8611    1.6603    0.8148 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  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  1
  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  6
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  6
  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
 17 55  1  0
 20 56  1  0
 20 57  1  0
 21 58  1  0
 21 59  1  0
 23 60  1  0
 23 61  1  0
 23 62  1  0
 24 63  1  0
 25 64  1  0
 25 65  1  0
 26 66  1  0
 26 67  1  0
 28 68  1  0
 28 69  1  0
 28 70  1  0
 29 71  1  0
 30 72  1  0
 30 73  1  0
 30 74  1  0
 31 75  1  0
 31 76  1  0
 31 77  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      -5.521  -2.050   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.854  -2.820   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.854  -4.360   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.521  -5.130   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.187  -4.360   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.187  -2.820   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.853  -2.050   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.853  -5.130   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.520  -4.360   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.520  -2.820   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.520   0.260   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.853  -0.510   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.148   0.260   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.186  -0.510   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.186  -2.050   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.481  -2.050   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.481  -0.510   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -8.188  -5.130   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -4.187  -1.280   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.186   1.030   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.481   2.570   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.148   1.800   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.815   1.800   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.149   2.570   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.482   1.800   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.816   2.570   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.482   0.260   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.186   2.570   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.149   4.110   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.482   4.880   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -2.853  -6.670   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   18                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    1    5    7   19                                             
CONECT    7    6   12   10                                                  
CONECT    8    5    9   31                                                  
CONECT    9    8   10                                                       
CONECT   10    7    9   15                                                  
CONECT   11   12   14                                                       
CONECT   12    7   11                                                       
CONECT   13   14   22   17                                                  
CONECT   14   11   13   15   20                                             
CONECT   15   10   14   16                                                  
CONECT   16   15   17                                                       
CONECT   17   13   16                                                       
CONECT   18    3                                                            
CONECT   19    6                                                            
CONECT   20   14                                                            
CONECT   21   22   23                                                       
CONECT   22   13   21   28                                                  
CONECT   23   21   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   22                                                            
CONECT   29   24   30                                                       
CONECT   30   29                                                            
CONECT   31    8                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

COMPND    HMDB0038063
HETATM    1  C1  UNL     1      -5.621  -2.881   0.180  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.744  -1.871  -0.466  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.009  -0.493  -0.015  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.087   0.474  -0.744  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.631   0.233  -0.529  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.856   1.278  -1.327  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.172   2.677  -0.906  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.438   0.955  -1.524  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.196   2.060  -2.351  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.516   2.370  -1.638  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.785   1.020  -1.044  1.00  0.00           C  
HETATM   12  C12 UNL     1       3.002   0.817  -0.310  1.00  0.00           C  
HETATM   13  C13 UNL     1       3.541   1.942   0.538  1.00  0.00           C  
HETATM   14  C14 UNL     1       4.938   1.475   0.881  1.00  0.00           C  
HETATM   15  O1  UNL     1       5.795   2.248   1.374  1.00  0.00           O  
HETATM   16  C15 UNL     1       5.315   0.064   0.630  1.00  0.00           C  
HETATM   17  C16 UNL     1       6.572  -0.268   0.394  1.00  0.00           C  
HETATM   18  C17 UNL     1       6.897  -1.659   0.153  1.00  0.00           C  
HETATM   19  O2  UNL     1       7.987  -2.142   0.529  1.00  0.00           O  
HETATM   20  C18 UNL     1       5.922  -2.516  -0.547  1.00  0.00           C  
HETATM   21  C19 UNL     1       4.530  -1.954  -0.533  1.00  0.00           C  
HETATM   22  C20 UNL     1       4.299  -1.020   0.636  1.00  0.00           C  
HETATM   23  C21 UNL     1       4.493  -1.843   1.903  1.00  0.00           C  
HETATM   24  C22 UNL     1       2.944  -0.402   0.567  1.00  0.00           C  
HETATM   25  C23 UNL     1       1.889  -1.308   0.016  1.00  0.00           C  
HETATM   26  C24 UNL     1       0.529  -0.712   0.094  1.00  0.00           C  
HETATM   27  C25 UNL     1       0.450   0.741  -0.349  1.00  0.00           C  
HETATM   28  C26 UNL     1       0.239   1.589   0.839  1.00  0.00           C  
HETATM   29  C27 UNL     1      -5.061  -0.206   1.435  1.00  0.00           C  
HETATM   30  C28 UNL     1      -6.077  -0.883   2.266  1.00  0.00           C  
HETATM   31  C29 UNL     1      -5.250   1.306   1.669  1.00  0.00           C  
HETATM   32  H1  UNL     1      -5.125  -3.428   1.019  1.00  0.00           H  
HETATM   33  H2  UNL     1      -6.626  -2.514   0.444  1.00  0.00           H  
HETATM   34  H3  UNL     1      -5.853  -3.736  -0.549  1.00  0.00           H  
HETATM   35  H4  UNL     1      -3.668  -2.162  -0.455  1.00  0.00           H  
HETATM   36  H5  UNL     1      -4.999  -1.899  -1.572  1.00  0.00           H  
HETATM   37  H6  UNL     1      -6.035  -0.226  -0.424  1.00  0.00           H  
HETATM   38  H7  UNL     1      -4.336   1.509  -0.517  1.00  0.00           H  
HETATM   39  H8  UNL     1      -4.305   0.324  -1.830  1.00  0.00           H  
HETATM   40  H9  UNL     1      -2.418   0.212   0.529  1.00  0.00           H  
HETATM   41  H10 UNL     1      -2.384  -0.741  -1.009  1.00  0.00           H  
HETATM   42  H11 UNL     1      -2.305   1.171  -2.369  1.00  0.00           H  
HETATM   43  H12 UNL     1      -1.256   3.320  -0.745  1.00  0.00           H  
HETATM   44  H13 UNL     1      -2.822   2.733   0.018  1.00  0.00           H  
HETATM   45  H14 UNL     1      -2.760   3.258  -1.669  1.00  0.00           H  
HETATM   46  H15 UNL     1      -0.380   0.016  -2.148  1.00  0.00           H  
HETATM   47  H16 UNL     1      -0.431   2.929  -2.516  1.00  0.00           H  
HETATM   48  H17 UNL     1       0.510   1.682  -3.352  1.00  0.00           H  
HETATM   49  H18 UNL     1       2.317   2.587  -2.389  1.00  0.00           H  
HETATM   50  H19 UNL     1       1.442   3.199  -0.941  1.00  0.00           H  
HETATM   51  H20 UNL     1       1.769   0.304  -1.925  1.00  0.00           H  
HETATM   52  H21 UNL     1       3.825   0.615  -1.066  1.00  0.00           H  
HETATM   53  H22 UNL     1       3.044   2.026   1.529  1.00  0.00           H  
HETATM   54  H23 UNL     1       3.536   2.919   0.059  1.00  0.00           H  
HETATM   55  H24 UNL     1       7.322   0.519   0.392  1.00  0.00           H  
HETATM   56  H25 UNL     1       6.275  -2.608  -1.602  1.00  0.00           H  
HETATM   57  H26 UNL     1       5.912  -3.556  -0.154  1.00  0.00           H  
HETATM   58  H27 UNL     1       4.355  -1.445  -1.503  1.00  0.00           H  
HETATM   59  H28 UNL     1       3.817  -2.793  -0.488  1.00  0.00           H  
HETATM   60  H29 UNL     1       3.612  -1.735   2.561  1.00  0.00           H  
HETATM   61  H30 UNL     1       4.610  -2.922   1.684  1.00  0.00           H  
HETATM   62  H31 UNL     1       5.404  -1.535   2.450  1.00  0.00           H  
HETATM   63  H32 UNL     1       2.654  -0.167   1.622  1.00  0.00           H  
HETATM   64  H33 UNL     1       2.080  -1.621  -1.028  1.00  0.00           H  
HETATM   65  H34 UNL     1       1.891  -2.233   0.625  1.00  0.00           H  
HETATM   66  H35 UNL     1      -0.130  -1.366  -0.550  1.00  0.00           H  
HETATM   67  H36 UNL     1       0.108  -0.832   1.131  1.00  0.00           H  
HETATM   68  H37 UNL     1      -0.794   1.841   1.062  1.00  0.00           H  
HETATM   69  H38 UNL     1       0.594   1.035   1.760  1.00  0.00           H  
HETATM   70  H39 UNL     1       0.809   2.539   0.866  1.00  0.00           H  
HETATM   71  H40 UNL     1      -4.034  -0.394   1.884  1.00  0.00           H  
HETATM   72  H41 UNL     1      -5.882  -1.893   2.606  1.00  0.00           H  
HETATM   73  H42 UNL     1      -6.127  -0.279   3.239  1.00  0.00           H  
HETATM   74  H43 UNL     1      -7.116  -0.711   1.856  1.00  0.00           H  
HETATM   75  H44 UNL     1      -5.834   1.473   2.597  1.00  0.00           H  
HETATM   76  H45 UNL     1      -4.296   1.833   1.652  1.00  0.00           H  
HETATM   77  H46 UNL     1      -5.861   1.660   0.815  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   17   22
CONECT   17   18   55
CONECT   18   19   19   20
CONECT   20   21   56   57
CONECT   21   22   58   59
CONECT   22   23   24
CONECT   23   60   61   62
CONECT   24   25   63
CONECT   25   26   64   65
CONECT   26   27   66   67
CONECT   27   28
CONECT   28   68   69   70
CONECT   29   30   31   71
CONECT   30   72   73   74
CONECT   31   75   76   77
END

HMDB0038063
     RDKit          3D
Stigmast-4-ene-3,6-dione
 77 80  0  0  0  0  0  0  0  0999 V2000
   -5.6210   -2.8815    0.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7437   -1.8711   -0.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0089   -0.4927   -0.0152 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0869    0.4742   -0.7436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6313    0.2328   -0.5288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8565    1.2778   -1.3273 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1721    2.6775   -0.9059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4377    0.9548   -1.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1957    2.0599   -2.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5159    2.3700   -1.6381 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7846    1.0201   -1.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0021    0.8172   -0.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5405    1.9422    0.5383 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9382    1.4748    0.8806 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7953    2.2484    1.3735 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3146    0.0641    0.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719   -0.2677    0.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8965   -1.6590    0.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9866   -2.1419    0.5291 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9219   -2.5155   -0.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5299   -1.9541   -0.5329 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2995   -1.0203    0.6357 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4934   -1.8428    1.9033 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9443   -0.4020    0.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8889   -1.3081    0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5290   -0.7120    0.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4499    0.7412   -0.3488 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2385    1.5890    0.8390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0612   -0.2059    1.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0766   -0.8834    2.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2501    1.3058    1.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1249   -3.4279    1.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6264   -2.5144    0.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8528   -3.7357   -0.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6683   -2.1623   -0.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9994   -1.8993   -1.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0350   -0.2264   -0.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3361    1.5092   -0.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3049    0.3242   -1.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4181    0.2124    0.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3843   -0.7410   -1.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3045    1.1714   -2.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2555    3.3204   -0.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8217    2.7329    0.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7603    3.2578   -1.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3800    0.0157   -2.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4309    2.9287   -2.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5103    1.6817   -3.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3168    2.5874   -2.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4415    3.1992   -0.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7691    0.3044   -1.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8252    0.6147   -1.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0441    2.0257    1.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5359    2.9186    0.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3223    0.5194    0.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2751   -2.6080   -1.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9124   -3.5563   -0.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3552   -1.4446   -1.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8166   -2.7934   -0.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6123   -1.7354    2.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6099   -2.9224    1.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4042   -1.5346    2.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6538   -0.1671    1.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0800   -1.6214   -1.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8905   -2.2332    0.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1295   -1.3656   -0.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1081   -0.8317    1.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7938    1.8415    1.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5941    1.0348    1.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8091    2.5391    0.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0342   -0.3940    1.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8823   -1.8930    2.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1271   -0.2787    3.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1155   -0.7115    1.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8344    1.4734    2.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2965    1.8334    1.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8611    1.6603    0.8148 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  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  1
  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  6
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  6
  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
 17 55  1  0
 20 56  1  0
 20 57  1  0
 21 58  1  0
 21 59  1  0
 23 60  1  0
 23 61  1  0
 23 62  1  0
 24 63  1  0
 25 64  1  0
 25 65  1  0
 26 66  1  0
 26 67  1  0
 28 68  1  0
 28 69  1  0
 28 70  1  0
 29 71  1  0
 30 72  1  0
 30 73  1  0
 30 74  1  0
 31 75  1  0
 31 76  1  0
 31 77  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(-)-Stigmast-4-en-3,6-dione	HMDB
24-Ethylcholest-4-ene-3,6-dione	HMDB
Stigmast-4-en-3,6-dione	HMDB

Chemical Formula

C₂₉H₄₆O₂

Average Molecular Weight

426.6743

Monoisotopic Molecular Weight

426.349780716

IUPAC Name

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

Traditional Name

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

CAS Registry Number

57458-57-8

SMILES

CC[C@H](CC[C@@H](C)C1CCC2C3CC(=O)C4=CC(=O)CC[C@]4(C)C3CC[C@]12C)C(C)C

InChI Identifier

InChI=1S/C29H46O2/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/h16,18-20,22-25H,7-15,17H2,1-6H3/t19-,20-,22?,23?,24?,25?,28-,29-/m1/s1

InChI Key

UVFOCYGYACXLAY-UQYXHCMHSA-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

Substituents

Stigmastane-skeleton
Triterpenoid
3-oxo-delta-4-steroid
3-oxosteroid
Oxosteroid
6-oxosteroid
Delta-4-steroid
Cyclohexenone
Ketone
Cyclic ketone
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Carbonyl group
Organic oxide
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0038063)

Tissue

Nervous tissue

Hepatic tissue (HMDB: HMDB0038063)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038063)

Source

Endogenous

Endogenous (HMDB: HMDB0038063)

Plant

Animal

Animal (HMDB: HMDB0038063)

Exogenous

Food

Food (HMDB: HMDB0038063)

Vegetable

Shoot vegetable

Bamboo shoots (FooDB: FOOD00297)

Soy

Soy bean (FooDB: FOOD00085)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereal

Wheat (FooDB: FOOD00561)

Cereals and cereal products (FooDB: FOOD00858)

Fruit

Other fruit

Date (FooDB: FOOD00135)

Exogenous (HMDB: HMDB0038063)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0038063)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0038063)

Lipid metabolism pathway (HMDB: HMDB0038063)

Cellular process

Cell signaling (HMDB: HMDB0038063)

Biochemical process

Lipid transport (HMDB: HMDB0038063)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0038063)

Molecular messenger

Signaling molecule (HMDB: HMDB0038063)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0038063)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	170 - 172 °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	3.2e-05 g/L	ALOGPS
logP	6.2	ALOGPS
logP	7.74	ChemAxon
logS	-7.1	ALOGPS
pKa (Strongest Acidic)	19.65	ChemAxon
pKa (Strongest Basic)	-6.6	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	129.41 m³·mol⁻¹	ChemAxon
Polarizability	53.05 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]+	199.641	31661259
DarkChem	[M-H]-	200.889	31661259
DeepCCS	[M-2H]-	233.961	30932474
DeepCCS	[M+Na]+	209.386	30932474
AllCCS	[M+H]+	209.1	32859911
AllCCS	[M+H-H2O]+	207.1	32859911
AllCCS	[M+NH4]+	210.9	32859911
AllCCS	[M+Na]+	211.4	32859911
AllCCS	[M-H]-	208.2	32859911
AllCCS	[M+Na-2H]-	210.3	32859911
AllCCS	[M+HCOO]-	212.8	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	9.61 minutes	32390414
Predicted by Siyang on May 30, 2022	27.6802 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.22 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3834.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	836.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	333.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	341.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	759.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1261.5 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1214.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	98.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2179.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	778.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2332.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	689.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	645.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	322.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	633.2 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Stigmast-4-ene-3,6-dione	CC[C@H](CC[C@@H](C)C1CCC2C3CC(=O)C4=CC(=O)CC[C@]4(C)C3CC[C@]12C)C(C)C	4021.6	Standard polar	33892256
Stigmast-4-ene-3,6-dione	CC[C@H](CC[C@@H](C)C1CCC2C3CC(=O)C4=CC(=O)CC[C@]4(C)C3CC[C@]12C)C(C)C	3379.0	Standard non polar	33892256
Stigmast-4-ene-3,6-dione	CC[C@H](CC[C@@H](C)C1CCC2C3CC(=O)C4=CC(=O)CC[C@]4(C)C3CC[C@]12C)C(C)C	3645.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Stigmast-4-ene-3,6-dione,1TMS,isomer #1	CC[C@H](CC[C@@H](C)C1CCC2C3C=C(O[Si](C)(C)C)C4=CC(=O)CC[C@]4(C)C3CC[C@@]21C)C(C)C	3563.9	Semi standard non polar	33892256
Stigmast-4-ene-3,6-dione,1TMS,isomer #1	CC[C@H](CC[C@@H](C)C1CCC2C3C=C(O[Si](C)(C)C)C4=CC(=O)CC[C@]4(C)C3CC[C@@]21C)C(C)C	3374.4	Standard non polar	33892256
Stigmast-4-ene-3,6-dione,1TMS,isomer #2	CC[C@H](CC[C@@H](C)C1CCC2C3CC(=O)C4=CC(O[Si](C)(C)C)=CC[C@]4(C)C3CC[C@@]21C)C(C)C	3562.8	Semi standard non polar	33892256
Stigmast-4-ene-3,6-dione,1TMS,isomer #2	CC[C@H](CC[C@@H](C)C1CCC2C3CC(=O)C4=CC(O[Si](C)(C)C)=CC[C@]4(C)C3CC[C@@]21C)C(C)C	3438.3	Standard non polar	33892256
Stigmast-4-ene-3,6-dione,2TMS,isomer #1	CC[C@H](CC[C@@H](C)C1CCC2C3C=C(O[Si](C)(C)C)C4=CC(O[Si](C)(C)C)=CC[C@]4(C)C3CC[C@@]21C)C(C)C	3460.9	Semi standard non polar	33892256
Stigmast-4-ene-3,6-dione,2TMS,isomer #1	CC[C@H](CC[C@@H](C)C1CCC2C3C=C(O[Si](C)(C)C)C4=CC(O[Si](C)(C)C)=CC[C@]4(C)C3CC[C@@]21C)C(C)C	3440.7	Standard non polar	33892256
Stigmast-4-ene-3,6-dione,1TBDMS,isomer #1	CC[C@H](CC[C@@H](C)C1CCC2C3C=C(O[Si](C)(C)C(C)(C)C)C4=CC(=O)CC[C@]4(C)C3CC[C@@]21C)C(C)C	3790.7	Semi standard non polar	33892256
Stigmast-4-ene-3,6-dione,1TBDMS,isomer #1	CC[C@H](CC[C@@H](C)C1CCC2C3C=C(O[Si](C)(C)C(C)(C)C)C4=CC(=O)CC[C@]4(C)C3CC[C@@]21C)C(C)C	3575.3	Standard non polar	33892256
Stigmast-4-ene-3,6-dione,1TBDMS,isomer #2	CC[C@H](CC[C@@H](C)C1CCC2C3CC(=O)C4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)C3CC[C@@]21C)C(C)C	3798.9	Semi standard non polar	33892256
Stigmast-4-ene-3,6-dione,1TBDMS,isomer #2	CC[C@H](CC[C@@H](C)C1CCC2C3CC(=O)C4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)C3CC[C@@]21C)C(C)C	3661.5	Standard non polar	33892256
Stigmast-4-ene-3,6-dione,2TBDMS,isomer #1	CC[C@H](CC[C@@H](C)C1CCC2C3C=C(O[Si](C)(C)C(C)(C)C)C4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)C3CC[C@@]21C)C(C)C	3889.8	Semi standard non polar	33892256
Stigmast-4-ene-3,6-dione,2TBDMS,isomer #1	CC[C@H](CC[C@@H](C)C1CCC2C3C=C(O[Si](C)(C)C(C)(C)C)C4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)C3CC[C@@]21C)C(C)C	3806.3	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Stigmast-4-ene-3,6-dione GC-MS (Non-derivatized) - 70eV, Positive	splash10-01pt-4339300000-16ec2f1196dd1fe4bbf2	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Stigmast-4-ene-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 - Stigmast-4-ene-3,6-dione 10V, Positive-QTOF	splash10-004i-0103900000-4fa560faacf31f1022af	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stigmast-4-ene-3,6-dione 20V, Positive-QTOF	splash10-054k-6109300000-1c9257f9fea3fdfa3fa2	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stigmast-4-ene-3,6-dione 40V, Positive-QTOF	splash10-000t-9226100000-09521a1ff415978b2108	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stigmast-4-ene-3,6-dione 10V, Negative-QTOF	splash10-004i-0000900000-7ded552d075526836e77	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stigmast-4-ene-3,6-dione 20V, Negative-QTOF	splash10-004i-0000900000-2a58019635e009d6aecf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stigmast-4-ene-3,6-dione 40V, Negative-QTOF	splash10-0a4i-3019700000-351baf0cd4f13953e94f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stigmast-4-ene-3,6-dione 10V, Negative-QTOF	splash10-004i-0000900000-e0002f0b464d749332dc	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stigmast-4-ene-3,6-dione 20V, Negative-QTOF	splash10-004i-0000900000-d910e6a23ed8ca528dfd	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stigmast-4-ene-3,6-dione 40V, Negative-QTOF	splash10-0ab9-1017900000-dcc1ce95b9fb9110f9d7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stigmast-4-ene-3,6-dione 10V, Positive-QTOF	splash10-004i-0013900000-9aa26ac5906e018ce95b	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stigmast-4-ene-3,6-dione 20V, Positive-QTOF	splash10-004u-8449400000-f20622a6290d600a51f7	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stigmast-4-ene-3,6-dione 40V, Positive-QTOF	splash10-0a4i-9540000000-3fd146adc7b7f410f76f	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

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

FDB017275

KNApSAcK ID

C00031394

Chemspider ID

9917933

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11743229

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1865501

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 Stigmast-4-ene-3,6-dione (HMDB0038063)

MOL for HMDB0038063 (Stigmast-4-ene-3,6-dione)

3D MOL for HMDB0038063 (Stigmast-4-ene-3,6-dione)

3D SDF for HMDB0038063 (Stigmast-4-ene-3,6-dione)

3D-SDF for HMDB0038063 (Stigmast-4-ene-3,6-dione)

PDB for HMDB0038063 (Stigmast-4-ene-3,6-dione)

3D PDB for HMDB0038063 (Stigmast-4-ene-3,6-dione)

SMILES for HMDB0038063 (Stigmast-4-ene-3,6-dione)

INCHI for HMDB0038063 (Stigmast-4-ene-3,6-dione)

Structure for HMDB0038063 (Stigmast-4-ene-3,6-dione)

3D Structure for HMDB0038063 (Stigmast-4-ene-3,6-dione)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra