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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:53:20 UTC

Update Date

2022-03-07 02:56:12 UTC

HMDB ID

HMDB0039425

Secondary Accession Numbers

HMDB39425

Metabolite Identification

Common Name

(6beta,22E)-6-Hydroxystigmasta-4,22-dien-3-one

Description

Graecunin D belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Graecunin D is a very strong basic compound (based on its pKa). Outside of the human body, Graecunin D has been detected, but not quantified in, fenugreeks and herbs and spices. This could make graecunin D a potential biomarker for the consumption of these foods.

Structure

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


  Mrv0541 02241217482D          

 31 34  0  0  0  0            999 V2000
   -3.7274   -0.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0140   -0.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2980   -0.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2980    0.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8699   -1.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5860   -0.2988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 30  1  0  0  0  0
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M  END

HMDB0039425
     RDKit          3D
(6beta,22E)-6-Hydroxystigmasta-4,22-dien-3-one
 77 80  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 02241217482D          

 31 34  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0039425

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(\C=C\C(C)C1CCC2C3CC(O)C4=CC(=O)CCC4(C)C3CCC12C)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/h8-9,16,18-20,22-25,27,31H,7,10-15,17H2,1-6H3/b9-8+

> <INCHI_KEY>
FFKIQLXJMQUBQZ-CMDGGOBGSA-N

> <FORMULA>
C29H46O2

> <MOLECULAR_WEIGHT>
426.6743

> <EXACT_MASS>
426.349780716

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
53.0408527668833

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
5.72

> <JCHEM_LOGP>
6.818990016333334

> <ALOGPS_LOGS>
-6.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.593215893478202

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.545774217171743

> <JCHEM_PKA_STRONGEST_BASIC>
-2.997473418310756

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
131.34679999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.01e-05 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0039425
     RDKit          3D
(6beta,22E)-6-Hydroxystigmasta-4,22-dien-3-one
 77 80  0  0  0  0  0  0  0  0999 V2000
   -7.1857    1.1786    0.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0483    0.2429    0.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7780    0.6777   -0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7613   -0.3320    0.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1778   -1.1596   -0.5980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1939   -2.1035   -0.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7915   -3.5078   -0.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8370   -2.1080   -0.6102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6084   -2.3370   -2.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8508   -1.9035   -2.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3262   -1.4983   -0.9475 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4685   -0.5655   -0.8928 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6834   -1.1868   -1.4665 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9436   -1.0853   -0.7016 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -0.8343   -1.6029 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9976   -0.0492    0.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1109    0.1275    0.9947 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2677    1.1318    2.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2514    1.1511    2.8298 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2203    2.1753    2.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8874    1.5111    1.8993 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8132    0.7939    0.5977 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6968    1.8200   -0.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6450   -0.1732    0.5717 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3916    0.4346    1.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2858   -0.5964    1.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0274   -0.9012   -0.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4327    0.2642   -1.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4164    2.0842    0.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1828    2.5004   -0.4750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2122    2.3162    1.7394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1134    1.7005   -0.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1247    0.5717    0.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3384    1.8919    1.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3034   -0.7644    0.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8571    0.1846    1.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0428    0.6300   -1.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4814   -0.3814    1.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5147   -1.0363   -1.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1567   -2.0471    1.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6192   -3.7050    0.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0713   -3.6216   -1.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9966   -4.2555   -0.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2784   -2.9565   -0.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6833   -3.3926   -2.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2178   -1.7411   -2.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4507   -2.7434   -2.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9216   -1.0774   -3.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5379   -2.3810   -0.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    0.3977   -1.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8532   -0.8143   -2.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4888   -2.2887   -1.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2278   -2.0817   -0.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4543   -1.6428   -1.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0070   -0.4918    0.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4740    2.9602    1.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1690    2.5914    3.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1229    2.3249    1.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6695    0.8799    2.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3691    2.6653   -0.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0679    1.4156   -1.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6692    2.2379   -0.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8924   -1.0674    1.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1073    1.2771    0.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6112    0.7395    2.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6295   -0.2301    1.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6703   -1.5075    1.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3375    0.6390   -1.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3272    0.0551   -1.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6518    1.0978   -0.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2711    2.7260   -0.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3636    3.4770   -0.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8878    1.7836   -1.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3205    2.6364    0.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1378    2.3504    2.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5298    1.6000    2.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7260    3.3263    1.8391 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  1  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
 14 53  1  0
 15 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      -6.958  -1.325   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.626  -0.556   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.290  -1.325   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.290   0.209   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.624  -2.877   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.624  -1.330   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.961  -0.558   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.961   0.974   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.621   1.748   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.282   0.974   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.121   2.497   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.295  -0.566   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.170  -1.053   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.081   0.189   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.177   1.438   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.660   2.900   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.570   3.988   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.145   3.298   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.233   2.210   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.721   2.608   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.119   4.096   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.031   5.184   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.411   0.032   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.809   1.520   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.297   1.918   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -8.297  -3.634   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -6.958  -2.862   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.629  -3.629   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.290  -2.870   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.963  -3.652   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -2.963  -5.184   0.000  0.00  0.00           O+0
CONECT    1    2   27                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    7   29                                             
CONECT    4    3                                                            
CONECT    5    6   30                                                       
CONECT    6    5    7   12                                                  
CONECT    7    3    6    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12   15                                             
CONECT   11   10                                                            
CONECT   12    6   10   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   10   14   16                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   24                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   24                                                            
CONECT   24   20   23   25                                                  
CONECT   25   24                                                            
CONECT   26   27                                                            
CONECT   27    1   26   28                                                  
CONECT   28   27   29                                                       
CONECT   29    3   28   30                                                  
CONECT   30    5   29   31                                                  
CONECT   31   30                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

COMPND    HMDB0039425
HETATM    1  C1  UNL     1      -7.186   1.179   0.435  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.048   0.243   0.678  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.778   0.678  -0.067  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.761  -0.332   0.270  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.178  -1.160  -0.598  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.194  -2.104  -0.117  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.792  -3.508  -0.355  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.837  -2.108  -0.610  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.608  -2.337  -2.074  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.851  -1.904  -2.307  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.326  -1.498  -0.947  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.468  -0.566  -0.893  1.00  0.00           C  
HETATM   13  C13 UNL     1       3.683  -1.187  -1.467  1.00  0.00           C  
HETATM   14  C14 UNL     1       4.944  -1.085  -0.702  1.00  0.00           C  
HETATM   15  O1  UNL     1       6.000  -0.834  -1.603  1.00  0.00           O  
HETATM   16  C15 UNL     1       4.998  -0.049   0.320  1.00  0.00           C  
HETATM   17  C16 UNL     1       6.111   0.128   0.995  1.00  0.00           C  
HETATM   18  C17 UNL     1       6.268   1.132   2.033  1.00  0.00           C  
HETATM   19  O2  UNL     1       7.251   1.151   2.830  1.00  0.00           O  
HETATM   20  C18 UNL     1       5.220   2.175   2.152  1.00  0.00           C  
HETATM   21  C19 UNL     1       3.887   1.511   1.899  1.00  0.00           C  
HETATM   22  C20 UNL     1       3.813   0.794   0.598  1.00  0.00           C  
HETATM   23  C21 UNL     1       3.697   1.820  -0.514  1.00  0.00           C  
HETATM   24  C22 UNL     1       2.645  -0.173   0.572  1.00  0.00           C  
HETATM   25  C23 UNL     1       1.392   0.435   1.124  1.00  0.00           C  
HETATM   26  C24 UNL     1       0.286  -0.596   1.059  1.00  0.00           C  
HETATM   27  C25 UNL     1       0.027  -0.901  -0.370  1.00  0.00           C  
HETATM   28  C26 UNL     1      -0.433   0.264  -1.201  1.00  0.00           C  
HETATM   29  C27 UNL     1      -4.416   2.084   0.260  1.00  0.00           C  
HETATM   30  C28 UNL     1      -3.183   2.500  -0.475  1.00  0.00           C  
HETATM   31  C29 UNL     1      -4.212   2.316   1.739  1.00  0.00           C  
HETATM   32  H1  UNL     1      -7.113   1.701  -0.535  1.00  0.00           H  
HETATM   33  H2  UNL     1      -8.125   0.572   0.389  1.00  0.00           H  
HETATM   34  H3  UNL     1      -7.338   1.892   1.275  1.00  0.00           H  
HETATM   35  H4  UNL     1      -6.303  -0.764   0.303  1.00  0.00           H  
HETATM   36  H5  UNL     1      -5.857   0.185   1.773  1.00  0.00           H  
HETATM   37  H6  UNL     1      -5.043   0.630  -1.142  1.00  0.00           H  
HETATM   38  H7  UNL     1      -3.481  -0.381   1.338  1.00  0.00           H  
HETATM   39  H8  UNL     1      -3.515  -1.036  -1.622  1.00  0.00           H  
HETATM   40  H9  UNL     1      -2.157  -2.047   1.014  1.00  0.00           H  
HETATM   41  H10 UNL     1      -3.619  -3.705   0.343  1.00  0.00           H  
HETATM   42  H11 UNL     1      -3.071  -3.622  -1.414  1.00  0.00           H  
HETATM   43  H12 UNL     1      -1.997  -4.256  -0.137  1.00  0.00           H  
HETATM   44  H13 UNL     1      -0.278  -2.956  -0.098  1.00  0.00           H  
HETATM   45  H14 UNL     1      -0.683  -3.393  -2.374  1.00  0.00           H  
HETATM   46  H15 UNL     1      -1.218  -1.741  -2.747  1.00  0.00           H  
HETATM   47  H16 UNL     1       1.451  -2.743  -2.710  1.00  0.00           H  
HETATM   48  H17 UNL     1       0.922  -1.077  -3.013  1.00  0.00           H  
HETATM   49  H18 UNL     1       1.538  -2.381  -0.344  1.00  0.00           H  
HETATM   50  H19 UNL     1       2.301   0.398  -1.425  1.00  0.00           H  
HETATM   51  H20 UNL     1       3.853  -0.814  -2.524  1.00  0.00           H  
HETATM   52  H21 UNL     1       3.489  -2.289  -1.645  1.00  0.00           H  
HETATM   53  H22 UNL     1       5.228  -2.082  -0.245  1.00  0.00           H  
HETATM   54  H23 UNL     1       6.454  -1.643  -1.889  1.00  0.00           H  
HETATM   55  H24 UNL     1       7.007  -0.492   0.805  1.00  0.00           H  
HETATM   56  H25 UNL     1       5.474   2.960   1.411  1.00  0.00           H  
HETATM   57  H26 UNL     1       5.169   2.591   3.182  1.00  0.00           H  
HETATM   58  H27 UNL     1       3.123   2.325   1.900  1.00  0.00           H  
HETATM   59  H28 UNL     1       3.670   0.880   2.780  1.00  0.00           H  
HETATM   60  H29 UNL     1       4.369   2.665  -0.266  1.00  0.00           H  
HETATM   61  H30 UNL     1       4.068   1.416  -1.484  1.00  0.00           H  
HETATM   62  H31 UNL     1       2.669   2.238  -0.592  1.00  0.00           H  
HETATM   63  H32 UNL     1       2.892  -1.067   1.165  1.00  0.00           H  
HETATM   64  H33 UNL     1       1.107   1.277   0.483  1.00  0.00           H  
HETATM   65  H34 UNL     1       1.611   0.740   2.168  1.00  0.00           H  
HETATM   66  H35 UNL     1      -0.629  -0.230   1.583  1.00  0.00           H  
HETATM   67  H36 UNL     1       0.670  -1.507   1.543  1.00  0.00           H  
HETATM   68  H37 UNL     1       0.337   0.639  -1.906  1.00  0.00           H  
HETATM   69  H38 UNL     1      -1.327   0.055  -1.794  1.00  0.00           H  
HETATM   70  H39 UNL     1      -0.652   1.098  -0.510  1.00  0.00           H  
HETATM   71  H40 UNL     1      -5.271   2.726  -0.043  1.00  0.00           H  
HETATM   72  H41 UNL     1      -3.364   3.477  -0.981  1.00  0.00           H  
HETATM   73  H42 UNL     1      -2.888   1.784  -1.250  1.00  0.00           H  
HETATM   74  H43 UNL     1      -2.320   2.636   0.217  1.00  0.00           H  
HETATM   75  H44 UNL     1      -5.138   2.350   2.311  1.00  0.00           H  
HETATM   76  H45 UNL     1      -3.530   1.600   2.205  1.00  0.00           H  
HETATM   77  H46 UNL     1      -3.726   3.326   1.839  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   16   53
CONECT   15   54
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

HMDB0039425
     RDKit          3D
(6beta,22E)-6-Hydroxystigmasta-4,22-dien-3-one
 77 80  0  0  0  0  0  0  0  0999 V2000
   -7.1857    1.1786    0.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0483    0.2429    0.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7780    0.6777   -0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7613   -0.3320    0.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1778   -1.1596   -0.5980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1939   -2.1035   -0.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7915   -3.5078   -0.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8370   -2.1080   -0.6102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6084   -2.3370   -2.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8508   -1.9035   -2.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3262   -1.4983   -0.9475 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4685   -0.5655   -0.8928 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6834   -1.1868   -1.4665 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9436   -1.0853   -0.7016 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -0.8343   -1.6029 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9976   -0.0492    0.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1109    0.1275    0.9947 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2677    1.1318    2.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2514    1.1511    2.8298 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2203    2.1753    2.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8874    1.5111    1.8993 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8132    0.7939    0.5977 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6968    1.8200   -0.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6450   -0.1732    0.5717 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3916    0.4346    1.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2858   -0.5964    1.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0274   -0.9012   -0.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4327    0.2642   -1.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4164    2.0842    0.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1828    2.5004   -0.4750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2122    2.3162    1.7394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1134    1.7005   -0.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1247    0.5717    0.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3384    1.8919    1.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3034   -0.7644    0.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8571    0.1846    1.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0428    0.6300   -1.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4814   -0.3814    1.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5147   -1.0363   -1.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1567   -2.0471    1.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6192   -3.7050    0.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0713   -3.6216   -1.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9966   -4.2555   -0.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2784   -2.9565   -0.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6833   -3.3926   -2.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2178   -1.7411   -2.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4507   -2.7434   -2.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9216   -1.0774   -3.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5379   -2.3810   -0.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    0.3977   -1.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8532   -0.8143   -2.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4888   -2.2887   -1.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2278   -2.0817   -0.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4543   -1.6428   -1.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0070   -0.4918    0.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4740    2.9602    1.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1690    2.5914    3.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1229    2.3249    1.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6695    0.8799    2.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3691    2.6653   -0.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0679    1.4156   -1.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6692    2.2379   -0.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8924   -1.0674    1.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1073    1.2771    0.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6112    0.7395    2.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6295   -0.2301    1.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6703   -1.5075    1.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3375    0.6390   -1.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3272    0.0551   -1.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6518    1.0978   -0.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2711    2.7260   -0.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3636    3.4770   -0.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8878    1.7836   -1.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3205    2.6364    0.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1378    2.3504    2.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5298    1.6000    2.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7260    3.3263    1.8391 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  1  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
 14 53  1  0
 15 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
N-(9-Oxofluoren-3-yl)-acetamide	HMDB
(6b,22E)-6-Hydroxystigmasta-4,22-dien-3-one	Generator
(6Β,22E)-6-hydroxystigmasta-4,22-dien-3-one	Generator

Chemical Formula

C₂₉H₄₆O₂

Average Molecular Weight

426.6743

Monoisotopic Molecular Weight

426.349780716

IUPAC Name

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

Traditional Name

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

CAS Registry Number

36450-01-8

SMILES

CCC(\C=C\C(C)C1CCC2C3CC(O)C4=CC(=O)CCC4(C)C3CCC12C)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/h8-9,16,18-20,22-25,27,31H,7,10-15,17H2,1-6H3/b9-8+

InChI Key

FFKIQLXJMQUBQZ-CMDGGOBGSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Tyrosine or derivatives
Phenylalanine or derivatives
Glutamic acid or derivatives
Proline or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Triptan
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Amphetamine or derivatives
3-alkylindole
Indole
Indole or derivatives
Tricarboxylic acid or derivatives
N-acylpyrrolidine
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine-2-carboxamide
1-hydroxy-2-unsubstituted benzenoid
Phenol
Fatty acyl
Fatty amide
Substituted pyrrole
N-acyl-amine
Benzenoid
Monocyclic benzene moiety
Tertiary carboxylic acid amide
Heteroaromatic compound
Pyrrolidine
Pyrrole
Amino acid
Secondary carboxylic acid amide
Secondary alcohol
Amino acid or derivatives
Carboxamide group
Carboxylic acid
Organoheterocyclic compound
Azacycle
Organic nitrogen compound
Primary amine
Organic oxide
Primary aliphatic amine
Hydrocarbon derivative
Alcohol
Carbonyl group
Organonitrogen compound
Organopnictogen compound
Organooxygen compound
Amine
Organic oxygen compound
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0039425)
Cell membrane (HMDB: HMDB0039425)

Biofluid or Excreta

Urine (HMDB: HMDB0039425)

Tissue substructure

Hepatic tissue (HMDB: HMDB0039425)

Cellular substructure

Extracellular (HMDB: HMDB0039425)
Membrane (HMDB: HMDB0039425)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039425)

Source

Endogenous

Endogenous (HMDB: HMDB0039425)

Plant

Plant (HMDB: HMDB0039425)
Fabaceae (HMDB: HMDB0039425)

Animal

Animal (HMDB: HMDB0039425)

Exogenous

Food

Food (HMDB: HMDB0039425)

Pulse

Bean

Yellow wax bean (FooDB: FOOD00882)
Green bean (FooDB: FOOD00883)

Pulses (FooDB: FOOD00867)

Fruit

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0039425)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0039425)

Cellular process

Cell signaling (HMDB: HMDB0039425)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0039425)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0039425)

Nutrient

Nutrient (HMDB: HMDB0039425)

Molecular messenger

Signaling molecule (HMDB: HMDB0039425)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0039425)

Emulsifier (HMDB: HMDB0039425)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	210 - 212 °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	9.0e-05 g/L	ALOGPS
logP	5.72	ALOGPS
logP	6.82	ChemAxon
logS	-6.7	ALOGPS
pKa (Strongest Acidic)	14.55	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	131.35 m³·mol⁻¹	ChemAxon
Polarizability	53.04 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]+	201.905	31661259
DarkChem	[M-H]-	200.097	31661259
DeepCCS	[M-2H]-	237.879	30932474
DeepCCS	[M+Na]+	213.107	30932474
AllCCS	[M+H]+	210.0	32859911
AllCCS	[M+H-H2O]+	208.0	32859911
AllCCS	[M+NH4]+	211.9	32859911
AllCCS	[M+Na]+	212.4	32859911
AllCCS	[M-H]-	208.1	32859911
AllCCS	[M+Na-2H]-	210.2	32859911
AllCCS	[M+HCOO]-	212.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(6beta,22E)-6-Hydroxystigmasta-4,22-dien-3-one	CCC(\C=C\C(C)C1CCC2C3CC(O)C4=CC(=O)CCC4(C)C3CCC12C)C(C)C	3994.2	Standard polar	33892256
(6beta,22E)-6-Hydroxystigmasta-4,22-dien-3-one	CCC(\C=C\C(C)C1CCC2C3CC(O)C4=CC(=O)CCC4(C)C3CCC12C)C(C)C	3293.2	Standard non polar	33892256
(6beta,22E)-6-Hydroxystigmasta-4,22-dien-3-one	CCC(\C=C\C(C)C1CCC2C3CC(O)C4=CC(=O)CCC4(C)C3CCC12C)C(C)C	3445.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(6beta,22E)-6-Hydroxystigmasta-4,22-dien-3-one,1TMS,isomer #1	CCC(/C=C/C(C)C1CCC2C3CC(O[Si](C)(C)C)C4=CC(=O)CCC4(C)C3CCC12C)C(C)C	3534.4	Semi standard non polar	33892256
(6beta,22E)-6-Hydroxystigmasta-4,22-dien-3-one,1TMS,isomer #2	CCC(/C=C/C(C)C1CCC2C3CC(O)C4=CC(O[Si](C)(C)C)=CCC4(C)C3CCC12C)C(C)C	3488.5	Semi standard non polar	33892256
(6beta,22E)-6-Hydroxystigmasta-4,22-dien-3-one,2TMS,isomer #1	CCC(/C=C/C(C)C1CCC2C3CC(O[Si](C)(C)C)C4=CC(O[Si](C)(C)C)=CCC4(C)C3CCC12C)C(C)C	3439.0	Semi standard non polar	33892256
(6beta,22E)-6-Hydroxystigmasta-4,22-dien-3-one,2TMS,isomer #1	CCC(/C=C/C(C)C1CCC2C3CC(O[Si](C)(C)C)C4=CC(O[Si](C)(C)C)=CCC4(C)C3CCC12C)C(C)C	3426.6	Standard non polar	33892256
(6beta,22E)-6-Hydroxystigmasta-4,22-dien-3-one,1TBDMS,isomer #1	CCC(/C=C/C(C)C1CCC2C3CC(O[Si](C)(C)C(C)(C)C)C4=CC(=O)CCC4(C)C3CCC12C)C(C)C	3763.6	Semi standard non polar	33892256
(6beta,22E)-6-Hydroxystigmasta-4,22-dien-3-one,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	3696.3	Semi standard non polar	33892256
(6beta,22E)-6-Hydroxystigmasta-4,22-dien-3-one,2TBDMS,isomer #1	CCC(/C=C/C(C)C1CCC2C3CC(O[Si](C)(C)C(C)(C)C)C4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CCC12C)C(C)C	3853.2	Semi standard non polar	33892256
(6beta,22E)-6-Hydroxystigmasta-4,22-dien-3-one,2TBDMS,isomer #1	CCC(/C=C/C(C)C1CCC2C3CC(O[Si](C)(C)C(C)(C)C)C4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CCC12C)C(C)C	3889.2	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (6beta,22E)-6-Hydroxystigmasta-4,22-dien-3-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-01ot-2539400000-1a80f107e98a6dfb1014	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (6beta,22E)-6-Hydroxystigmasta-4,22-dien-3-one GC-MS (1 TMS) - 70eV, Positive	splash10-0089-3110900000-569d27144f5845d89130	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (6beta,22E)-6-Hydroxystigmasta-4,22-dien-3-one 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 - (6beta,22E)-6-Hydroxystigmasta-4,22-dien-3-one 10V, Positive-QTOF	splash10-0a6r-1003900000-f0d4a526f0799e397022	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (6beta,22E)-6-Hydroxystigmasta-4,22-dien-3-one 20V, Positive-QTOF	splash10-052b-9117300000-1d725a3ac7f327d4d579	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (6beta,22E)-6-Hydroxystigmasta-4,22-dien-3-one 40V, Positive-QTOF	splash10-0002-9244100000-d559557bd57e1b7ae041	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (6beta,22E)-6-Hydroxystigmasta-4,22-dien-3-one 10V, Negative-QTOF	splash10-004i-0000900000-831434336808117e35af	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (6beta,22E)-6-Hydroxystigmasta-4,22-dien-3-one 20V, Negative-QTOF	splash10-004i-0000900000-eadc086e616e821646fc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (6beta,22E)-6-Hydroxystigmasta-4,22-dien-3-one 40V, Negative-QTOF	splash10-0a4j-5009600000-191fffb24346565d0850	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (6beta,22E)-6-Hydroxystigmasta-4,22-dien-3-one 10V, Negative-QTOF	splash10-004i-0000900000-e0002f0b464d749332dc	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (6beta,22E)-6-Hydroxystigmasta-4,22-dien-3-one 20V, Negative-QTOF	splash10-004i-0000900000-1f55a150ad52bf9e55c0	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (6beta,22E)-6-Hydroxystigmasta-4,22-dien-3-one 40V, Negative-QTOF	splash10-0a4i-1006900000-7dca246ceacad3837a56	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (6beta,22E)-6-Hydroxystigmasta-4,22-dien-3-one 10V, Positive-QTOF	splash10-004i-0125900000-1d8c135e0ea5a558e6de	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (6beta,22E)-6-Hydroxystigmasta-4,22-dien-3-one 20V, Positive-QTOF	splash10-0560-9257300000-9bf0059e52ac0f51f52c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (6beta,22E)-6-Hydroxystigmasta-4,22-dien-3-one 40V, Positive-QTOF	splash10-06si-9632000000-dfa4b9bc283d67837623	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

FDB019006

KNApSAcK ID

Not Available

Chemspider ID

3571924

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4369318

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 (6beta,22E)-6-Hydroxystigmasta-4,22-dien-3-one (HMDB0039425)

MOL for HMDB0039425 ((6beta,22E)-6-Hydroxystigmasta-4,22-dien-3-one)

3D MOL for HMDB0039425 ((6beta,22E)-6-Hydroxystigmasta-4,22-dien-3-one)

3D SDF for HMDB0039425 ((6beta,22E)-6-Hydroxystigmasta-4,22-dien-3-one)

3D-SDF for HMDB0039425 ((6beta,22E)-6-Hydroxystigmasta-4,22-dien-3-one)

PDB for HMDB0039425 ((6beta,22E)-6-Hydroxystigmasta-4,22-dien-3-one)

3D PDB for HMDB0039425 ((6beta,22E)-6-Hydroxystigmasta-4,22-dien-3-one)

SMILES for HMDB0039425 ((6beta,22E)-6-Hydroxystigmasta-4,22-dien-3-one)

INCHI for HMDB0039425 ((6beta,22E)-6-Hydroxystigmasta-4,22-dien-3-one)

Structure for HMDB0039425 ((6beta,22E)-6-Hydroxystigmasta-4,22-dien-3-one)

3D Structure for HMDB0039425 ((6beta,22E)-6-Hydroxystigmasta-4,22-dien-3-one)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra