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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:59:18 UTC

Update Date

2022-03-07 02:55:51 UTC

HMDB ID

HMDB0038656

Secondary Accession Numbers

HMDB38656

Metabolite Identification

Common Name

(22E,24R)-Stigmasta-4,22-diene-3,6-dione

Description

(22E,24R)-Stigmasta-4,22-diene-3,6-dione is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, (22E,24R)-stigmasta-4,22-diene-3,6-dione has been detected, but not quantified in, a few different foods, such as fruits, pulses, and soy beans. This could make (22E,24R)-stigmasta-4,22-diene-3,6-dione a potential biomarker for the consumption of these foods.

Structure

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


  Mrv0541 05061310342D          

 31 34  0  0  0  0            999 V2000
    8.1492    3.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0819    0.9885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7583    0.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4601    2.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HMDB0038656
     RDKit          3D
(22E,24R)-Stigmasta-4,22-diene-3,6-dione
 75 78  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 05061310342D          

 31 34  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0038656

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(\C=C\C(C)C1CCC2C3CC(=O)C4=CC(=O)CCC4(C)C3CCC12C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C29H44O2/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/h8-9,16,18-20,22-25H,7,10-15,17H2,1-6H3/b9-8+

> <INCHI_KEY>
XWHBTBBUPBKDBB-CMDGGOBGSA-N

> <FORMULA>
C29H44O2

> <MOLECULAR_WEIGHT>
424.6585

> <EXACT_MASS>
424.334130652

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
52.253347233943884

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-[(3E)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-ene-5,8-dione

> <ALOGPS_LOGP>
5.71

> <JCHEM_LOGP>
7.382517722000001

> <ALOGPS_LOGS>
-6.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.65493267408174

> <JCHEM_PKA_STRONGEST_BASIC>
-6.610131108657035

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
130.52449999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.88e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-[(3E)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-ene-5,8-dione

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0038656
     RDKit          3D
(22E,24R)-Stigmasta-4,22-diene-3,6-dione
 75 78  0  0  0  0  0  0  0  0999 V2000
   -5.5557    1.0414    2.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6135    0.2603    1.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8386    0.6570   -0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9807   -0.0349   -1.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9442   -0.8346   -0.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1141   -1.5054   -1.9194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4007   -2.9893   -1.8240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6994   -1.2415   -1.9999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3435    0.2274   -2.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1867    0.1172   -2.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5372   -1.1637   -1.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7543   -1.2406   -0.8532 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.6899   -1.6862 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1779   -0.7312   -0.8950 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1994   -1.2722   -1.3470 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0956   -0.0953    0.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2321    0.1451    1.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2870    0.7763    2.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3159    1.0714    2.9500 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9752    1.0848    2.9699 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8995    0.1399    2.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7585    0.2463    0.9413 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4423    1.7036    0.6896 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6617   -0.6806    0.5191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3431    0.0094    0.7942 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1310   -0.7094    0.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2446   -1.5231   -0.9047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4343   -2.9949   -0.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8137    2.1530   -0.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0543    2.5451   -1.8793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5681    2.8098    0.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5829    0.8875    1.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6047    0.5359    3.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3532    2.1071    2.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5689    0.4003    1.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8955   -0.8189    1.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8996    0.3528   -0.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1802    0.0950   -2.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7837   -0.9474    0.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5440   -1.2242   -2.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6679   -3.3080   -0.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5663   -3.6236   -2.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2892   -3.2749   -2.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2886   -1.7745   -2.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7034    0.9167   -1.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7580    0.4448   -3.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4575    0.0727   -3.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6636    1.0161   -1.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5832   -1.9660   -2.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0071   -2.3466   -0.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6916    0.2942   -2.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0429   -1.3916   -2.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1804   -0.1326    0.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6957    2.1393    2.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993    0.8536    4.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9776    0.3942    2.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2578   -0.8937    2.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7392    2.1156    1.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4098    2.2539    0.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1720    1.9412   -0.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6830   -1.5284    1.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3310    1.0561    0.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2689    0.1047    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2060   -1.4108    1.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6818    0.0760    0.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3143   -3.1015    0.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7008   -3.5961   -1.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4098   -3.4652   -0.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6771    2.5631    0.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2639    3.6352   -1.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0261    2.0587   -2.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2253    2.2513   -2.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2262    2.3401    1.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8047    3.8793    0.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7157    2.7373   -0.6003 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  2  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  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
  5 39  1  0
  6 40  1  0
  7 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  0
 12 50  1  0
 13 51  1  0
 13 52  1  0
 17 53  1  0
 20 54  1  0
 20 55  1  0
 21 56  1  0
 21 57  1  0
 23 58  1  0
 23 59  1  0
 23 60  1  0
 24 61  1  0
 25 62  1  0
 25 63  1  0
 26 64  1  0
 26 65  1  0
 28 66  1  0
 28 67  1  0
 28 68  1  0
 29 69  1  0
 30 70  1  0
 30 71  1  0
 30 72  1  0
 31 73  1  0
 31 74  1  0
 31 75  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      15.212   6.125   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.953   1.845   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.482   0.840   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.635   6.757   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.403   5.550   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.707   4.799   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.792   4.698   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.741   5.119   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.321   3.693   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.698   2.635   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.424   1.771   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.675   4.257   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.223   5.071   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.191   4.528   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.738   5.342   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.144   1.632   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.169   0.996   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.427   2.056   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.215   5.330   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.847   3.482   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.151   2.809   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.692   2.445   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.270   4.114   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.208   2.716   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.699   3.622   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.660   1.903   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.653   0.725   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.731   4.164   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.183   3.351   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -0.365   2.538   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       4.130  -0.723   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2   18                                                            
CONECT    3   18                                                            
CONECT    4   19                                                            
CONECT    5   28                                                            
CONECT    6   29                                                            
CONECT    7    1   20                                                       
CONECT    8    9   19                                                       
CONECT    9    8   20                                                       
CONECT   10   11   23                                                       
CONECT   11   10   24                                                       
CONECT   12   14   21                                                       
CONECT   13   15   25                                                       
CONECT   14   12   29                                                       
CONECT   15   13   28                                                       
CONECT   16   21   26                                                       
CONECT   17   22   27                                                       
CONECT   18    2    3   20                                                  
CONECT   19    4    8   23                                                  
CONECT   20    7    9   18                                                  
CONECT   21   12   16   30                                                  
CONECT   22   17   24   25                                                  
CONECT   23   10   19   28                                                  
CONECT   24   11   22   28                                                  
CONECT   25   13   22   29                                                  
CONECT   26   16   27   29                                                  
CONECT   27   17   26   31                                                  
CONECT   28    5   15   23   24                                             
CONECT   29    6   14   25   26                                             
CONECT   30   21                                                            
CONECT   31   27                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

COMPND    HMDB0038656
HETATM    1  C1  UNL     1      -5.556   1.041   2.046  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.613   0.260   1.153  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.839   0.657  -0.261  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.981  -0.035  -1.235  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.944  -0.835  -0.920  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.114  -1.505  -1.919  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.401  -2.989  -1.824  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.699  -1.241  -2.000  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.343   0.227  -2.300  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.187   0.117  -2.321  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.537  -1.164  -1.681  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.754  -1.241  -0.853  1.00  0.00           C  
HETATM   13  C13 UNL     1       3.897  -0.690  -1.686  1.00  0.00           C  
HETATM   14  C14 UNL     1       5.178  -0.731  -0.895  1.00  0.00           C  
HETATM   15  O1  UNL     1       6.199  -1.272  -1.347  1.00  0.00           O  
HETATM   16  C15 UNL     1       5.096  -0.095   0.404  1.00  0.00           C  
HETATM   17  C16 UNL     1       6.232   0.145   1.032  1.00  0.00           C  
HETATM   18  C17 UNL     1       6.287   0.776   2.337  1.00  0.00           C  
HETATM   19  O2  UNL     1       7.316   1.071   2.950  1.00  0.00           O  
HETATM   20  C18 UNL     1       4.975   1.085   2.970  1.00  0.00           C  
HETATM   21  C19 UNL     1       3.899   0.140   2.470  1.00  0.00           C  
HETATM   22  C20 UNL     1       3.758   0.246   0.941  1.00  0.00           C  
HETATM   23  C21 UNL     1       3.442   1.704   0.690  1.00  0.00           C  
HETATM   24  C22 UNL     1       2.662  -0.681   0.519  1.00  0.00           C  
HETATM   25  C23 UNL     1       1.343   0.009   0.794  1.00  0.00           C  
HETATM   26  C24 UNL     1       0.131  -0.709   0.332  1.00  0.00           C  
HETATM   27  C25 UNL     1       0.245  -1.523  -0.905  1.00  0.00           C  
HETATM   28  C26 UNL     1       0.434  -2.995  -0.574  1.00  0.00           C  
HETATM   29  C27 UNL     1      -4.814   2.153  -0.412  1.00  0.00           C  
HETATM   30  C28 UNL     1      -5.054   2.545  -1.879  1.00  0.00           C  
HETATM   31  C29 UNL     1      -3.568   2.810   0.111  1.00  0.00           C  
HETATM   32  H1  UNL     1      -6.583   0.888   1.605  1.00  0.00           H  
HETATM   33  H2  UNL     1      -5.605   0.536   3.045  1.00  0.00           H  
HETATM   34  H3  UNL     1      -5.353   2.107   2.109  1.00  0.00           H  
HETATM   35  H4  UNL     1      -3.569   0.400   1.495  1.00  0.00           H  
HETATM   36  H5  UNL     1      -4.895  -0.819   1.348  1.00  0.00           H  
HETATM   37  H6  UNL     1      -5.900   0.353  -0.513  1.00  0.00           H  
HETATM   38  H7  UNL     1      -4.180   0.095  -2.291  1.00  0.00           H  
HETATM   39  H8  UNL     1      -2.784  -0.947   0.144  1.00  0.00           H  
HETATM   40  H9  UNL     1      -2.544  -1.224  -2.949  1.00  0.00           H  
HETATM   41  H10 UNL     1      -2.668  -3.308  -0.790  1.00  0.00           H  
HETATM   42  H11 UNL     1      -1.566  -3.624  -2.169  1.00  0.00           H  
HETATM   43  H12 UNL     1      -3.289  -3.275  -2.435  1.00  0.00           H  
HETATM   44  H13 UNL     1      -0.289  -1.775  -2.914  1.00  0.00           H  
HETATM   45  H14 UNL     1      -0.703   0.917  -1.537  1.00  0.00           H  
HETATM   46  H15 UNL     1      -0.758   0.445  -3.299  1.00  0.00           H  
HETATM   47  H16 UNL     1       1.457   0.073  -3.418  1.00  0.00           H  
HETATM   48  H17 UNL     1       1.664   1.016  -1.944  1.00  0.00           H  
HETATM   49  H18 UNL     1       1.583  -1.966  -2.475  1.00  0.00           H  
HETATM   50  H19 UNL     1       3.007  -2.347  -0.775  1.00  0.00           H  
HETATM   51  H20 UNL     1       3.692   0.294  -2.101  1.00  0.00           H  
HETATM   52  H21 UNL     1       4.043  -1.392  -2.532  1.00  0.00           H  
HETATM   53  H22 UNL     1       7.180  -0.133   0.573  1.00  0.00           H  
HETATM   54  H23 UNL     1       4.696   2.139   2.903  1.00  0.00           H  
HETATM   55  H24 UNL     1       5.099   0.854   4.053  1.00  0.00           H  
HETATM   56  H25 UNL     1       2.978   0.394   2.988  1.00  0.00           H  
HETATM   57  H26 UNL     1       4.258  -0.894   2.747  1.00  0.00           H  
HETATM   58  H27 UNL     1       2.739   2.116   1.449  1.00  0.00           H  
HETATM   59  H28 UNL     1       4.410   2.254   0.887  1.00  0.00           H  
HETATM   60  H29 UNL     1       3.172   1.941  -0.335  1.00  0.00           H  
HETATM   61  H30 UNL     1       2.683  -1.528   1.274  1.00  0.00           H  
HETATM   62  H31 UNL     1       1.331   1.056   0.429  1.00  0.00           H  
HETATM   63  H32 UNL     1       1.269   0.105   1.915  1.00  0.00           H  
HETATM   64  H33 UNL     1      -0.206  -1.411   1.152  1.00  0.00           H  
HETATM   65  H34 UNL     1      -0.682   0.076   0.300  1.00  0.00           H  
HETATM   66  H35 UNL     1       1.314  -3.102   0.128  1.00  0.00           H  
HETATM   67  H36 UNL     1       0.701  -3.596  -1.467  1.00  0.00           H  
HETATM   68  H37 UNL     1      -0.410  -3.465  -0.082  1.00  0.00           H  
HETATM   69  H38 UNL     1      -5.677   2.563   0.150  1.00  0.00           H  
HETATM   70  H39 UNL     1      -5.264   3.635  -1.862  1.00  0.00           H  
HETATM   71  H40 UNL     1      -6.026   2.059  -2.145  1.00  0.00           H  
HETATM   72  H41 UNL     1      -4.225   2.251  -2.523  1.00  0.00           H  
HETATM   73  H42 UNL     1      -3.226   2.340   1.049  1.00  0.00           H  
HETATM   74  H43 UNL     1      -3.805   3.879   0.360  1.00  0.00           H  
HETATM   75  H44 UNL     1      -2.716   2.737  -0.600  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3   35   36
CONECT    3    4   29   37
CONECT    4    5    5   38
CONECT    5    6   39
CONECT    6    7    8   40
CONECT    7   41   42   43
CONECT    8    9   27   44
CONECT    9   10   45   46
CONECT   10   11   47   48
CONECT   11   12   27   49
CONECT   12   13   24   50
CONECT   13   14   51   52
CONECT   14   15   15   16
CONECT   16   17   17   22
CONECT   17   18   53
CONECT   18   19   19   20
CONECT   20   21   54   55
CONECT   21   22   56   57
CONECT   22   23   24
CONECT   23   58   59   60
CONECT   24   25   61
CONECT   25   26   62   63
CONECT   26   27   64   65
CONECT   27   28
CONECT   28   66   67   68
CONECT   29   30   31   69
CONECT   30   70   71   72
CONECT   31   73   74   75
END

HMDB0038656
     RDKit          3D
(22E,24R)-Stigmasta-4,22-diene-3,6-dione
 75 78  0  0  0  0  0  0  0  0999 V2000
   -5.5557    1.0414    2.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6135    0.2603    1.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8386    0.6570   -0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9807   -0.0349   -1.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9442   -0.8346   -0.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1141   -1.5054   -1.9194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4007   -2.9893   -1.8240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6994   -1.2415   -1.9999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3435    0.2274   -2.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1867    0.1172   -2.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5372   -1.1637   -1.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7543   -1.2406   -0.8532 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.6899   -1.6862 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1779   -0.7312   -0.8950 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1994   -1.2722   -1.3470 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0956   -0.0953    0.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2321    0.1451    1.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2870    0.7763    2.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3159    1.0714    2.9500 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9752    1.0848    2.9699 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8995    0.1399    2.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7585    0.2463    0.9413 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4423    1.7036    0.6896 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6617   -0.6806    0.5191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3431    0.0094    0.7942 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1310   -0.7094    0.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2446   -1.5231   -0.9047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4343   -2.9949   -0.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8137    2.1530   -0.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0543    2.5451   -1.8793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5681    2.8098    0.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5829    0.8875    1.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6047    0.5359    3.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3532    2.1071    2.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5689    0.4003    1.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8955   -0.8189    1.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8996    0.3528   -0.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1802    0.0950   -2.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7837   -0.9474    0.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5440   -1.2242   -2.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6679   -3.3080   -0.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5663   -3.6236   -2.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2892   -3.2749   -2.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2886   -1.7745   -2.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7034    0.9167   -1.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7580    0.4448   -3.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4575    0.0727   -3.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6636    1.0161   -1.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5832   -1.9660   -2.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0071   -2.3466   -0.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6916    0.2942   -2.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0429   -1.3916   -2.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1804   -0.1326    0.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6957    2.1393    2.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993    0.8536    4.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9776    0.3942    2.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2578   -0.8937    2.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7392    2.1156    1.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4098    2.2539    0.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1720    1.9412   -0.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6830   -1.5284    1.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3310    1.0561    0.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2689    0.1047    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2060   -1.4108    1.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6818    0.0760    0.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3143   -3.1015    0.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7008   -3.5961   -1.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4098   -3.4652   -0.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6771    2.5631    0.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2639    3.6352   -1.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0261    2.0587   -2.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2253    2.2513   -2.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2262    2.3401    1.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8047    3.8793    0.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7157    2.7373   -0.6003 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  2  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  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
  5 39  1  0
  6 40  1  0
  7 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  0
 12 50  1  0
 13 51  1  0
 13 52  1  0
 17 53  1  0
 20 54  1  0
 20 55  1  0
 21 56  1  0
 21 57  1  0
 23 58  1  0
 23 59  1  0
 23 60  1  0
 24 61  1  0
 25 62  1  0
 25 63  1  0
 26 64  1  0
 26 65  1  0
 28 66  1  0
 28 67  1  0
 28 68  1  0
 29 69  1  0
 30 70  1  0
 30 71  1  0
 30 72  1  0
 31 73  1  0
 31 74  1  0
 31 75  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₉H₄₄O₂

Average Molecular Weight

424.6585

Monoisotopic Molecular Weight

424.334130652

IUPAC Name

14-[(3E)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-ene-5,8-dione

Traditional Name

14-[(3E)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-ene-5,8-dione

CAS Registry Number

50868-51-4

SMILES

CCC(\C=C\C(C)C1CCC2C3CC(=O)C4=CC(=O)CCC4(C)C3CCC12C)C(C)C

InChI Identifier

InChI=1S/C29H44O2/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/h8-9,16,18-20,22-25H,7,10-15,17H2,1-6H3/b9-8+

InChI Key

XWHBTBBUPBKDBB-CMDGGOBGSA-N

Chemical Taxonomy

Description

This compound 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

Cytoplasm (HMDB: HMDB0038656)
Cell membrane (HMDB: HMDB0038656)

Biofluid or Excreta

Urine (HMDB: HMDB0038656)

Tissue substructure

Hepatic tissue (HMDB: HMDB0038656)

Cellular substructure

Extracellular (HMDB: HMDB0038656)
Membrane (HMDB: HMDB0038656)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038656)

Source

Endogenous

Endogenous (HMDB: HMDB0038656)

Plant

Animal

Animal (HMDB: HMDB0038656)

Exogenous

Food

Food (HMDB: HMDB0038656)

Soy

Soy bean (FooDB: FOOD00085)

Pulse

Pulses (FooDB: FOOD00867)

Fruit

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0038656)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0038656)

Cellular process

Cell signaling (HMDB: HMDB0038656)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0038656)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0038656)

Nutrient

Nutrient (HMDB: HMDB0038656)

Molecular messenger

Signaling molecule (HMDB: HMDB0038656)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0038656)

Emulsifier (HMDB: HMDB0038656)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	154 - 156 °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	5.9e-05 g/L	ALOGPS
logP	5.71	ALOGPS
logP	7.38	ChemAxon
logS	-6.9	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	5	ChemAxon
Refractivity	130.52 m³·mol⁻¹	ChemAxon
Polarizability	52.25 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	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	201.29	31661259
DarkChem	[M-H]-	200.067	31661259
DeepCCS	[M-2H]-	236.581	30932474
DeepCCS	[M+Na]+	211.809	30932474
AllCCS	[M+H]+	208.3	32859911
AllCCS	[M+H-H2O]+	206.2	32859911
AllCCS	[M+NH4]+	210.2	32859911
AllCCS	[M+Na]+	210.7	32859911
AllCCS	[M-H]-	208.7	32859911
AllCCS	[M+Na-2H]-	210.7	32859911
AllCCS	[M+HCOO]-	213.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(22E,24R)-Stigmasta-4,22-diene-3,6-dione	CCC(\C=C\C(C)C1CCC2C3CC(=O)C4=CC(=O)CCC4(C)C3CCC12C)C(C)C	4096.1	Standard polar	33892256
(22E,24R)-Stigmasta-4,22-diene-3,6-dione	CCC(\C=C\C(C)C1CCC2C3CC(=O)C4=CC(=O)CCC4(C)C3CCC12C)C(C)C	3186.6	Standard non polar	33892256
(22E,24R)-Stigmasta-4,22-diene-3,6-dione	CCC(\C=C\C(C)C1CCC2C3CC(=O)C4=CC(=O)CCC4(C)C3CCC12C)C(C)C	3493.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(22E,24R)-Stigmasta-4,22-diene-3,6-dione,1TMS,isomer #1	CCC(/C=C/C(C)C1CCC2C3C=C(O[Si](C)(C)C)C4=CC(=O)CCC4(C)C3CCC12C)C(C)C	3516.7	Semi standard non polar	33892256
(22E,24R)-Stigmasta-4,22-diene-3,6-dione,1TMS,isomer #1	CCC(/C=C/C(C)C1CCC2C3C=C(O[Si](C)(C)C)C4=CC(=O)CCC4(C)C3CCC12C)C(C)C	3320.3	Standard non polar	33892256
(22E,24R)-Stigmasta-4,22-diene-3,6-dione,1TMS,isomer #2	CCC(/C=C/C(C)C1CCC2C3CC(=O)C4=CC(O[Si](C)(C)C)=CCC4(C)C3CCC12C)C(C)C	3505.8	Semi standard non polar	33892256
(22E,24R)-Stigmasta-4,22-diene-3,6-dione,1TMS,isomer #2	CCC(/C=C/C(C)C1CCC2C3CC(=O)C4=CC(O[Si](C)(C)C)=CCC4(C)C3CCC12C)C(C)C	3362.8	Standard non polar	33892256
(22E,24R)-Stigmasta-4,22-diene-3,6-dione,2TMS,isomer #1	CCC(/C=C/C(C)C1CCC2C3C=C(O[Si](C)(C)C)C4=CC(O[Si](C)(C)C)=CCC4(C)C3CCC12C)C(C)C	3427.4	Semi standard non polar	33892256
(22E,24R)-Stigmasta-4,22-diene-3,6-dione,2TMS,isomer #1	CCC(/C=C/C(C)C1CCC2C3C=C(O[Si](C)(C)C)C4=CC(O[Si](C)(C)C)=CCC4(C)C3CCC12C)C(C)C	3372.3	Standard non polar	33892256
(22E,24R)-Stigmasta-4,22-diene-3,6-dione,1TBDMS,isomer #1	CCC(/C=C/C(C)C1CCC2C3C=C(O[Si](C)(C)C(C)(C)C)C4=CC(=O)CCC4(C)C3CCC12C)C(C)C	3751.8	Semi standard non polar	33892256
(22E,24R)-Stigmasta-4,22-diene-3,6-dione,1TBDMS,isomer #1	CCC(/C=C/C(C)C1CCC2C3C=C(O[Si](C)(C)C(C)(C)C)C4=CC(=O)CCC4(C)C3CCC12C)C(C)C	3526.9	Standard non polar	33892256
(22E,24R)-Stigmasta-4,22-diene-3,6-dione,1TBDMS,isomer #2	CCC(/C=C/C(C)C1CCC2C3CC(=O)C4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CCC12C)C(C)C	3736.7	Semi standard non polar	33892256
(22E,24R)-Stigmasta-4,22-diene-3,6-dione,1TBDMS,isomer #2	CCC(/C=C/C(C)C1CCC2C3CC(=O)C4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CCC12C)C(C)C	3582.8	Standard non polar	33892256
(22E,24R)-Stigmasta-4,22-diene-3,6-dione,2TBDMS,isomer #1	CCC(/C=C/C(C)C1CCC2C3C=C(O[Si](C)(C)C(C)(C)C)C4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CCC12C)C(C)C	3855.7	Semi standard non polar	33892256
(22E,24R)-Stigmasta-4,22-diene-3,6-dione,2TBDMS,isomer #1	CCC(/C=C/C(C)C1CCC2C3C=C(O[Si](C)(C)C(C)(C)C)C4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CCC12C)C(C)C	3752.0	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (22E,24R)-Stigmasta-4,22-diene-3,6-dione GC-MS (Non-derivatized) - 70eV, Positive	splash10-052k-2349300000-2667abef07b473fc0c35	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (22E,24R)-Stigmasta-4,22-diene-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 - (22E,24R)-Stigmasta-4,22-diene-3,6-dione 10V, Positive-QTOF	splash10-004i-2104900000-4bcb44cb0e01b302d32a	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (22E,24R)-Stigmasta-4,22-diene-3,6-dione 20V, Positive-QTOF	splash10-002b-8129200000-a86c081c2c14a85dc383	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (22E,24R)-Stigmasta-4,22-diene-3,6-dione 40V, Positive-QTOF	splash10-0002-9146000000-77a326944b84ffb8aefd	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (22E,24R)-Stigmasta-4,22-diene-3,6-dione 10V, Negative-QTOF	splash10-00di-0000900000-47dfebeee5f1133caeb2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (22E,24R)-Stigmasta-4,22-diene-3,6-dione 20V, Negative-QTOF	splash10-00di-0000900000-e5a19490e97d1130d7f6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (22E,24R)-Stigmasta-4,22-diene-3,6-dione 40V, Negative-QTOF	splash10-0a4i-3019700000-062ce122ef9d0cb080dd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (22E,24R)-Stigmasta-4,22-diene-3,6-dione 10V, Positive-QTOF	splash10-004j-0129700000-d726495d69a8d4d64cda	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (22E,24R)-Stigmasta-4,22-diene-3,6-dione 20V, Positive-QTOF	splash10-003i-4249100000-4427e57a2d49135755c5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (22E,24R)-Stigmasta-4,22-diene-3,6-dione 40V, Positive-QTOF	splash10-08gl-9864100000-8361ec3cdbc739be0b97	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (22E,24R)-Stigmasta-4,22-diene-3,6-dione 10V, Negative-QTOF	splash10-00di-0000900000-306532243e42ab86a18e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (22E,24R)-Stigmasta-4,22-diene-3,6-dione 20V, Negative-QTOF	splash10-00di-0001900000-a0befbb6c7f730947e07	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (22E,24R)-Stigmasta-4,22-diene-3,6-dione 40V, Negative-QTOF	splash10-05fr-2008900000-a573f6f620d9d7c5e6c6	2021-09-25	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

FDB018052

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

14825797

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 (22E,24R)-Stigmasta-4,22-diene-3,6-dione (HMDB0038656)

MOL for HMDB0038656 ((22E,24R)-Stigmasta-4,22-diene-3,6-dione)

3D MOL for HMDB0038656 ((22E,24R)-Stigmasta-4,22-diene-3,6-dione)

3D SDF for HMDB0038656 ((22E,24R)-Stigmasta-4,22-diene-3,6-dione)

3D-SDF for HMDB0038656 ((22E,24R)-Stigmasta-4,22-diene-3,6-dione)

PDB for HMDB0038656 ((22E,24R)-Stigmasta-4,22-diene-3,6-dione)

3D PDB for HMDB0038656 ((22E,24R)-Stigmasta-4,22-diene-3,6-dione)

SMILES for HMDB0038656 ((22E,24R)-Stigmasta-4,22-diene-3,6-dione)

INCHI for HMDB0038656 ((22E,24R)-Stigmasta-4,22-diene-3,6-dione)

Structure for HMDB0038656 ((22E,24R)-Stigmasta-4,22-diene-3,6-dione)

3D Structure for HMDB0038656 ((22E,24R)-Stigmasta-4,22-diene-3,6-dione)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra