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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 07:36:03 UTC

Update Date

2021-09-24 07:36:03 UTC

HMDB ID

HMDB0304151

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3-oxocholest-4-en-26-oate

Description

3-oxocholest-4-en-26-oate belongs to bile acids, alcohols and derivatives class of compounds. Those are organic compounds containing an alcohol or acid derivative of cholic acid. 3-oxocholest-4-en-26-oate is practically insoluble (in water) and a weakly acidic compound (based on its pKa). 3-oxocholest-4-en-26-oate can be found in a number of food items such as acerola, tamarind, chinese chives, and quince, which makes 3-oxocholest-4-en-26-oate a potential biomarker for the consumption of these food products.

Structure

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

  Mrv1533007131514092D          

 36 39  0  0  1  0            999 V2000
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    4.0599   -0.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  1  30  -1
M  END

HMDB0304151
     RDKit          3D
3-oxocholest-4-en-26-oate
 71 74  0  0  0  0  0  0  0  0999 V2000
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M  CHG  1  30  -1
M  END

  Mrv1533007131514092D          

 36 39  0  0  1  0            999 V2000
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 26 24  1  0  0  0  0
 27  4  1  6  0  0  0
 27 15  1  0  0  0  0
 27 22  1  0  0  0  0
 27 23  1  0  0  0  0
 28 20  2  0  0  0  0
 29 25  2  0  0  0  0
 30 25  1  0  0  0  0
 17 31  1  1  0  0  0
 32 18  1  0  0  0  0
 21 33  1  6  0  0  0
 22 34  1  1  0  0  0
 23 35  1  1  0  0  0
 24 36  1  1  0  0  0
M  CHG  1  30  -1
M  END
> <DATABASE_ID>
HMDB0304151

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]C(C)(CCC[C@@]([H])(C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H42O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h16-18,21-24H,5-15H2,1-4H3,(H,29,30)/p-1/t17-,18?,21+,22-,23+,24+,26+,27-/m1/s1

> <INCHI_KEY>
PSXQJZDFWDKBIP-NNWQCNCGSA-M

> <FORMULA>
C27H41O3

> <MOLECULAR_WEIGHT>
413.623

> <EXACT_MASS>
413.30611876

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
50.212255692537425

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R)-6-[(1S,2R,10S,11S,14R,15R)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl]-2-methylheptanoate

> <ALOGPS_LOGP>
5.37

> <JCHEM_LOGP>
6.615860395666668

> <ALOGPS_LOGS>
-6.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.087826253912567

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.8289207345135585

> <JCHEM_PKA_STRONGEST_BASIC>
-4.81744023516189

> <JCHEM_POLAR_SURFACE_AREA>
57.2

> <JCHEM_REFRACTIVITY>
132.09349999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.98e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6R)-6-[(1S,2R,10S,11S,14R,15R)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl]-2-methylheptanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304151
     RDKit          3D
3-oxocholest-4-en-26-oate
 71 74  0  0  0  0  0  0  0  0999 V2000
    6.8127    0.9907   -1.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6239   -0.1681   -0.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5328   -1.0920   -0.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1843   -0.4226   -0.7611 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7946    0.1170    0.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4484    0.8153    0.5695 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5297    1.9543   -0.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3977   -0.1883    0.2628 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4449   -1.2609    1.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0118   -1.6051    1.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7533   -1.0073    0.5622 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1835   -0.6775    0.8396 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8910   -1.9233    1.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2248   -2.1651    0.6792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9424   -0.9578    0.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2631   -0.9277    0.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9048    0.2842   -0.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0210    0.6044    0.1434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2467    1.1475   -1.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7666    0.8337   -1.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2025    0.2708   -0.1635 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3032    1.2375    0.9951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7752   -0.1499   -0.4367 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0012    0.9478   -1.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5217    0.8290   -0.9819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0117    0.3166    0.3401 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2809    1.2351    1.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8950   -0.9568   -0.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7284   -0.8216   -1.1488 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1687   -1.8563    0.7871 O   0  0  0  0  0  1  0  0  0  0  0  0
    5.8706    1.5176   -1.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5515    1.6881   -0.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2485    0.5693   -2.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4890    0.2077    0.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8324   -1.5578   -1.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4154   -1.8702    0.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2282    0.3393   -1.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4737   -1.2415   -1.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5632    0.8628    0.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8283   -0.7132    1.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3331    1.2271    1.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3039    1.6451   -1.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8946    2.8213   -0.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5879    2.3464   -0.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5650   -0.6108   -0.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0091   -2.1322    0.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9084   -0.8635    2.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0678   -2.7262    1.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2973   -1.3091    2.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6817   -1.5952   -0.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2774    0.0766    1.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2178   -2.8203    1.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0398   -1.8937    2.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8994   -2.6850    1.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1780   -2.8568   -0.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8150   -1.8208    0.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4271    2.2150   -1.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7117    0.9477   -2.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2538    1.7902   -1.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6104    0.0791   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1831    0.7241    1.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5974    2.0650    0.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3371    1.6581    0.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8388   -1.0169   -1.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3154    1.9444   -0.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2765    0.9851   -2.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0684    0.2129   -1.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0927    1.8592   -1.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4209    0.7126    2.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4645    2.0306    1.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2393    1.7837    1.2375 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  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  1
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  1
  2 28  1  0
 28 29  2  0
 28 30  1  0
 26  8  1  0
 26 11  1  0
 23 12  1  0
 21 15  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  1
  7 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  6
  9 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  6
 12 51  1  1
 13 52  1  0
 13 53  1  0
 14 54  1  0
 14 55  1  0
 16 56  1  0
 19 57  1  0
 19 58  1  0
 20 59  1  0
 20 60  1  0
 22 61  1  0
 22 62  1  0
 22 63  1  0
 23 64  1  6
 24 65  1  0
 24 66  1  0
 25 67  1  0
 25 68  1  0
 27 69  1  0
 27 70  1  0
 27 71  1  0
M  CHG  1  30  -1
M  END

HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0       2.244  -0.775   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.578  -0.775   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.828  -8.690   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.214  -4.141   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.911  -2.315   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.577  -3.085   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.245  -3.085   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.215  -8.186   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.740  -6.722   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.497  -2.459   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.527  -3.603   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.124 -11.619   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.304  -7.226   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.352 -10.155   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.780  -5.761   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.661 -10.795   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.244  -2.315   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.578  -2.315   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.185  -9.331   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.630 -11.940   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.233  -6.401   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.910  -3.085   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.757  -4.937   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.203  -7.546   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.912  -3.085   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.679  -9.010   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.749  -4.617   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -2.106 -13.404   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      10.246  -2.315   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       8.912  -4.625   0.000  0.00  0.00           O-1
HETATM   31  H   UNK     0       3.577  -1.545   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0       6.245  -1.545   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0      -2.264  -5.257   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.829  -1.547   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.273  -6.081   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.709  -7.866   0.000  0.00  0.00           H+0
CONECT    1   17                                                            
CONECT    2   18                                                            
CONECT    3   26                                                            
CONECT    4   27                                                            
CONECT    5    6    7                                                       
CONECT    6    5   17                                                       
CONECT    7    5   18                                                       
CONECT    8    9   19                                                       
CONECT    9    8   21                                                       
CONECT   10   11   22                                                       
CONECT   11   10   23                                                       
CONECT   12   14   20                                                       
CONECT   13   15   24                                                       
CONECT   14   12   26                                                       
CONECT   15   13   27                                                       
CONECT   16   19   20                                                       
CONECT   17    1    6   22   31                                             
CONECT   18    2    7   25   32                                             
CONECT   19    8   16   26                                                  
CONECT   20   12   16   28                                                  
CONECT   21    9   23   24   33                                             
CONECT   22   10   17   27   34                                             
CONECT   23   11   21   27   35                                             
CONECT   24   13   21   26   36                                             
CONECT   25   18   29   30                                                  
CONECT   26    3   14   19   24                                             
CONECT   27    4   15   22   23                                             
CONECT   28   20                                                            
CONECT   29   25                                                            
CONECT   30   25                                                            
CONECT   31   17                                                            
CONECT   32   18                                                            
CONECT   33   21                                                            
CONECT   34   22                                                            
CONECT   35   23                                                            
CONECT   36   24                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   78    0
END

COMPND    HMDB0304151
HETATM    1  C1  UNL     1       6.813   0.991  -1.144  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.624  -0.168  -0.182  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.533  -1.092  -0.638  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.184  -0.423  -0.761  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.795   0.117   0.572  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.448   0.815   0.570  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.530   1.954  -0.398  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.398  -0.188   0.263  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.445  -1.261   1.341  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.012  -1.605   1.678  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.753  -1.007   0.562  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.183  -0.677   0.840  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.891  -1.923   1.287  1.00  0.00           C  
HETATM   14  C14 UNL     1      -4.225  -2.165   0.679  1.00  0.00           C  
HETATM   15  C15 UNL     1      -4.942  -0.958   0.223  1.00  0.00           C  
HETATM   16  C16 UNL     1      -6.263  -0.928   0.145  1.00  0.00           C  
HETATM   17  C17 UNL     1      -6.905   0.284  -0.309  1.00  0.00           C  
HETATM   18  O1  UNL     1      -8.021   0.604   0.143  1.00  0.00           O  
HETATM   19  C18 UNL     1      -6.247   1.147  -1.308  1.00  0.00           C  
HETATM   20  C19 UNL     1      -4.767   0.834  -1.431  1.00  0.00           C  
HETATM   21  C20 UNL     1      -4.202   0.271  -0.163  1.00  0.00           C  
HETATM   22  C21 UNL     1      -4.303   1.238   0.995  1.00  0.00           C  
HETATM   23  C22 UNL     1      -2.775  -0.150  -0.437  1.00  0.00           C  
HETATM   24  C23 UNL     1      -2.001   0.948  -1.066  1.00  0.00           C  
HETATM   25  C24 UNL     1      -0.522   0.829  -0.982  1.00  0.00           C  
HETATM   26  C25 UNL     1      -0.012   0.317   0.340  1.00  0.00           C  
HETATM   27  C26 UNL     1      -0.281   1.235   1.476  1.00  0.00           C  
HETATM   28  C27 UNL     1       7.895  -0.957  -0.219  1.00  0.00           C  
HETATM   29  O2  UNL     1       8.728  -0.822  -1.149  1.00  0.00           O  
HETATM   30  O3  UNL     1       8.169  -1.856   0.787  1.00  0.00           O1-
HETATM   31  H1  UNL     1       5.871   1.518  -1.286  1.00  0.00           H  
HETATM   32  H2  UNL     1       7.552   1.688  -0.699  1.00  0.00           H  
HETATM   33  H3  UNL     1       7.248   0.569  -2.081  1.00  0.00           H  
HETATM   34  H4  UNL     1       6.489   0.208   0.839  1.00  0.00           H  
HETATM   35  H5  UNL     1       5.832  -1.558  -1.597  1.00  0.00           H  
HETATM   36  H6  UNL     1       5.415  -1.870   0.166  1.00  0.00           H  
HETATM   37  H7  UNL     1       4.228   0.339  -1.560  1.00  0.00           H  
HETATM   38  H8  UNL     1       3.474  -1.242  -1.061  1.00  0.00           H  
HETATM   39  H9  UNL     1       4.563   0.863   0.900  1.00  0.00           H  
HETATM   40  H10 UNL     1       3.828  -0.713   1.303  1.00  0.00           H  
HETATM   41  H11 UNL     1       2.333   1.227   1.604  1.00  0.00           H  
HETATM   42  H12 UNL     1       2.304   1.645  -1.437  1.00  0.00           H  
HETATM   43  H13 UNL     1       1.895   2.821  -0.130  1.00  0.00           H  
HETATM   44  H14 UNL     1       3.588   2.346  -0.346  1.00  0.00           H  
HETATM   45  H15 UNL     1       1.565  -0.611  -0.742  1.00  0.00           H  
HETATM   46  H16 UNL     1       2.009  -2.132   0.946  1.00  0.00           H  
HETATM   47  H17 UNL     1       1.908  -0.864   2.274  1.00  0.00           H  
HETATM   48  H18 UNL     1      -0.068  -2.726   1.594  1.00  0.00           H  
HETATM   49  H19 UNL     1      -0.297  -1.309   2.677  1.00  0.00           H  
HETATM   50  H20 UNL     1      -0.682  -1.595  -0.363  1.00  0.00           H  
HETATM   51  H21 UNL     1      -2.277   0.077   1.648  1.00  0.00           H  
HETATM   52  H22 UNL     1      -2.218  -2.820   1.155  1.00  0.00           H  
HETATM   53  H23 UNL     1      -3.040  -1.894   2.408  1.00  0.00           H  
HETATM   54  H24 UNL     1      -4.899  -2.685   1.401  1.00  0.00           H  
HETATM   55  H25 UNL     1      -4.178  -2.857  -0.211  1.00  0.00           H  
HETATM   56  H26 UNL     1      -6.815  -1.821   0.428  1.00  0.00           H  
HETATM   57  H27 UNL     1      -6.427   2.215  -1.074  1.00  0.00           H  
HETATM   58  H28 UNL     1      -6.712   0.948  -2.316  1.00  0.00           H  
HETATM   59  H29 UNL     1      -4.254   1.790  -1.651  1.00  0.00           H  
HETATM   60  H30 UNL     1      -4.610   0.079  -2.229  1.00  0.00           H  
HETATM   61  H31 UNL     1      -4.183   0.724   1.971  1.00  0.00           H  
HETATM   62  H32 UNL     1      -3.597   2.065   0.950  1.00  0.00           H  
HETATM   63  H33 UNL     1      -5.337   1.658   0.992  1.00  0.00           H  
HETATM   64  H34 UNL     1      -2.839  -1.017  -1.145  1.00  0.00           H  
HETATM   65  H35 UNL     1      -2.315   1.944  -0.664  1.00  0.00           H  
HETATM   66  H36 UNL     1      -2.277   0.985  -2.154  1.00  0.00           H  
HETATM   67  H37 UNL     1      -0.068   0.213  -1.799  1.00  0.00           H  
HETATM   68  H38 UNL     1      -0.093   1.859  -1.134  1.00  0.00           H  
HETATM   69  H39 UNL     1      -0.421   0.713   2.440  1.00  0.00           H  
HETATM   70  H40 UNL     1       0.464   2.031   1.628  1.00  0.00           H  
HETATM   71  H41 UNL     1      -1.239   1.784   1.237  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3   28   34
CONECT    3    4   35   36
CONECT    4    5   37   38
CONECT    5    6   39   40
CONECT    6    7    8   41
CONECT    7   42   43   44
CONECT    8    9   26   45
CONECT    9   10   46   47
CONECT   10   11   48   49
CONECT   11   12   26   50
CONECT   12   13   23   51
CONECT   13   14   52   53
CONECT   14   15   54   55
CONECT   15   16   16   21
CONECT   16   17   56
CONECT   17   18   18   19
CONECT   19   20   57   58
CONECT   20   21   59   60
CONECT   21   22   23
CONECT   22   61   62   63
CONECT   23   24   64
CONECT   24   25   65   66
CONECT   25   26   67   68
CONECT   26   27
CONECT   27   69   70   71
CONECT   28   29   29   30
END

HMDB0304151
     RDKit          3D
3-oxocholest-4-en-26-oate
 71 74  0  0  0  0  0  0  0  0999 V2000
    6.8127    0.9907   -1.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6239   -0.1681   -0.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5328   -1.0920   -0.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1843   -0.4226   -0.7611 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7946    0.1170    0.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4484    0.8153    0.5695 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5297    1.9543   -0.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3977   -0.1883    0.2628 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4449   -1.2609    1.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0118   -1.6051    1.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7533   -1.0073    0.5622 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1835   -0.6775    0.8396 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8910   -1.9233    1.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2248   -2.1651    0.6792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9424   -0.9578    0.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2631   -0.9277    0.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9048    0.2842   -0.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0210    0.6044    0.1434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2467    1.1475   -1.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7666    0.8337   -1.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2025    0.2708   -0.1635 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3032    1.2375    0.9951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7752   -0.1499   -0.4367 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0012    0.9478   -1.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5217    0.8290   -0.9819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0117    0.3166    0.3401 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2809    1.2351    1.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8950   -0.9568   -0.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7284   -0.8216   -1.1488 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1687   -1.8563    0.7871 O   0  0  0  0  0  1  0  0  0  0  0  0
    5.8706    1.5176   -1.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5515    1.6881   -0.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2485    0.5693   -2.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4890    0.2077    0.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8324   -1.5578   -1.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4154   -1.8702    0.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2282    0.3393   -1.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4737   -1.2415   -1.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5632    0.8628    0.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8283   -0.7132    1.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3331    1.2271    1.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3039    1.6451   -1.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8946    2.8213   -0.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5879    2.3464   -0.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5650   -0.6108   -0.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0091   -2.1322    0.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9084   -0.8635    2.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0678   -2.7262    1.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2973   -1.3091    2.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6817   -1.5952   -0.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2774    0.0766    1.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2178   -2.8203    1.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0398   -1.8937    2.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8994   -2.6850    1.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1780   -2.8568   -0.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8150   -1.8208    0.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4271    2.2150   -1.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7117    0.9477   -2.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2538    1.7902   -1.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6104    0.0791   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1831    0.7241    1.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5974    2.0650    0.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3371    1.6581    0.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8388   -1.0169   -1.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3154    1.9444   -0.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2765    0.9851   -2.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0684    0.2129   -1.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0927    1.8592   -1.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4209    0.7126    2.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4645    2.0306    1.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2393    1.7837    1.2375 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  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  1
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  1
  2 28  1  0
 28 29  2  0
 28 30  1  0
 26  8  1  0
 26 11  1  0
 23 12  1  0
 21 15  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  1
  7 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  6
  9 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  6
 12 51  1  1
 13 52  1  0
 13 53  1  0
 14 54  1  0
 14 55  1  0
 16 56  1  0
 19 57  1  0
 19 58  1  0
 20 59  1  0
 20 60  1  0
 22 61  1  0
 22 62  1  0
 22 63  1  0
 23 64  1  6
 24 65  1  0
 24 66  1  0
 25 67  1  0
 25 68  1  0
 27 69  1  0
 27 70  1  0
 27 71  1  0
M  CHG  1  30  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-Oxocholest-4-en-26-Oic acid	Generator
delta(4)-Dafachronic acid	HMDB
Δ(4)-dafachronate	HMDB
Δ(4)-dafachronic acid	HMDB
3-Oxocholest-4-en-26-Oate	ChEBI

Chemical Formula

C₂₇H₄₁O₃

Average Molecular Weight

413.623

Monoisotopic Molecular Weight

413.30611876

IUPAC Name

(6R)-6-[(1S,2R,10S,11S,14R,15R)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl]-2-methylheptanoate

Traditional Name

(6R)-6-[(1S,2R,10S,11S,14R,15R)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl]-2-methylheptanoate

CAS Registry Number

Not Available

SMILES

[H]C(C)(CCC[C@@]([H])(C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)C([O-])=O

InChI Identifier

InChI=1S/C27H42O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h16-18,21-24H,5-15H2,1-4H3,(H,29,30)/p-1/t17-,18?,21+,22-,23+,24+,26+,27-/m1/s1

InChI Key

PSXQJZDFWDKBIP-NNWQCNCGSA-M

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as bile acids, alcohols and derivatives. These are organic compounds containing an alcohol or acid derivative of cholic acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Bile acids, alcohols and derivatives

Direct Parent

Bile acids, alcohols and derivatives

Alternative Parents

Substituents

Bile acid, alcohol, or derivatives
Steroid acid
3-oxo-delta-4-steroid
3-oxosteroid
Oxosteroid
Delta-4-steroid
Medium-chain fatty acid
Cyclohexenone
Fatty acyl
Cyclic ketone
Ketone
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic oxygen compound
Organic oxide
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic anion
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

steroid acid anion (CHEBI:78358 )

Ontology

Not Available

Exogenous (HMDB: HMDB0304151)

Herbs and Spices (FooDB: FOOD00866)

Nut

Almond (FooDB: FOOD00148)
Brazil nut (FooDB: FOOD00024)
Cashew nut (FooDB: FOOD00011)
Chestnut (FooDB: FOOD00045)
Hazelnut (FooDB: FOOD00376)
Peanut (FooDB: FOOD00016)
Pecan nut (FooDB: FOOD00044)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Walnut (FooDB: FOOD00608)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hickory nut (FooDB: FOOD00377)
Macadamia nut (FooDB: FOOD00525)
Mixed nuts (FooDB: FOOD00771)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Japanese chestnut (FooDB: FOOD00385)
Common hazelnut (FooDB: FOOD00062)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Nuts (FooDB: FOOD00869)

Fruit

Pome

Drupe

Apricot (FooDB: FOOD00144)
Prunus (Cherry, Plum) (FooDB: FOOD00143)
Nectarine (FooDB: FOOD00229)
Peach (FooDB: FOOD00149)
European plum (FooDB: FOOD00147)
Sour cherry (FooDB: FOOD00146)
Sweet cherry (FooDB: FOOD00145)
Common chokecherry (FooDB: FOOD00562)
Peach (var.) (FooDB: FOOD00230)

Tropical fruit

Berry

Bilberry (FooDB: FOOD00193)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Elderberry (FooDB: FOOD00358)
Gooseberry (FooDB: FOOD00157)
Grape (FooDB: FOOD00369)
Lingonberry (FooDB: FOOD00194)
Loganberry (FooDB: FOOD00400)
Strawberry (FooDB: FOOD00083)
Boysenberry (FooDB: FOOD00542)
American cranberry (FooDB: FOOD00192)
Common grape (FooDB: FOOD00204)
Strawberry guava (FooDB: FOOD00482)
Black mulberry (FooDB: FOOD00117)
Red raspberry (FooDB: FOOD00162)
Muscadine grape (FooDB: FOOD00203)
Salmonberry (FooDB: FOOD00456)
Alaska blueberry (FooDB: FOOD00380)
Sea-buckthornberry (FooDB: FOOD00087)
Black elderberry (FooDB: FOOD00166)
Black crowberry (FooDB: FOOD00075)
Black huckleberry (FooDB: FOOD00084)
Mulberry (FooDB: FOOD00116)
Black chokeberry (FooDB: FOOD00136)
Cloudberry (FooDB: FOOD00161)
Black raspberry (FooDB: FOOD00163)
Rowanberry (FooDB: FOOD00176)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Ohelo berry (FooDB: FOOD00419)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)

Other fruit

Date (FooDB: FOOD00135)
Fig (FooDB: FOOD00081)
Jujube (FooDB: FOOD00388)

Citrus

Grapefruit (FooDB: FOOD00256)
Lemon (FooDB: FOOD00054)
Lime (FooDB: FOOD00053)
Sweet orange (FooDB: FOOD00057)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Persian lime (FooDB: FOOD00543)
Pummelo (FooDB: FOOD00055)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Citrus (FooDB: FOOD00859)

Fruits (FooDB: FOOD00871)

Vegetable

Shoot vegetable

Fruit vegetable

Eggplant (FooDB: FOOD00174)
Avocado (FooDB: FOOD00130)
Groundcherry (FooDB: FOOD00371)
Olive (FooDB: FOOD00121)
Pepper (FooDB: FOOD00040)
Garden tomato (FooDB: FOOD00171)
Mexican groundcherry (FooDB: FOOD00491)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Garden tomato (var.) (FooDB: FOOD00173)
Cherry tomato (FooDB: FOOD00172)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Pepper (C. frutescens) (FooDB: FOOD00428)
Pepper (C. pubescens) (FooDB: FOOD00849)
Orange bell pepper (FooDB: FOOD00879)

Root vegetable

Cabbage

Leaf vegetable

Lettuce (FooDB: FOOD00095)
Swiss chard (FooDB: FOOD00237)
Garden cress (FooDB: FOOD00099)
Endive (FooDB: FOOD00048)
Spinach (FooDB: FOOD00178)
Common beet (FooDB: FOOD00025)
Garland chrysanthemum (FooDB: FOOD00333)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
New Zealand spinach (FooDB: FOOD00415)
Swamp cabbage (FooDB: FOOD00091)
Rocket salad (ssp.) (FooDB: FOOD00077)
Yautia (FooDB: FOOD00510)
Romaine lettuce (FooDB: FOOD00888)
Rocket salad (FooDB: FOOD00244)
Chicory leaves (FooDB: FOOD00250)
Corn salad (FooDB: FOOD00340)
Malabar spinach (FooDB: FOOD00404)
Ostrich fern (FooDB: FOOD00556)
Green vegetables (FooDB: FOOD00872)

Mushroom

Tuber

Onion-family vegetable

Leek (FooDB: FOOD00007)
Allium (FooDB: FOOD00005)
Wild leek (FooDB: FOOD00396)
Shallot (FooDB: FOOD00243)
Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)

Other vegetable

Okra (FooDB: FOOD00420)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Tree fern (FooDB: FOOD00797)
Chinese water chestnut (FooDB: FOOD00332)
Nopal (FooDB: FOOD00416)
Carob (FooDB: FOOD00321)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Giant butterbur (FooDB: FOOD00314)
Sesbania flower (FooDB: FOOD00469)

Stalk vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Cereal and cereal product

Other bread

Other bread (FooDB: FOOD00269)

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Cereals and cereal products (FooDB: FOOD00858)

Pulse

Bean

Lentil

Lentils (FooDB: FOOD00098)

Pea

Other pulse

White lupine (FooDB: FOOD00403)
Lupine (FooDB: FOOD00104)

Pulses (FooDB: FOOD00867)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Other soy product (FooDB: FOOD00271)

Abalone (FooDB: FOOD00279)
Conch (FooDB: FOOD00611)

Gourd

Chayote (FooDB: FOOD00325)
Cucumber (FooDB: FOOD00065)
Muskmelon (FooDB: FOOD00064)
Cucurbita (FooDB: FOOD00066)
Watermelon (FooDB: FOOD00052)
Bitter gourd (FooDB: FOOD00115)
Calabash (FooDB: FOOD00318)
Towel gourd (FooDB: FOOD00492)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Wax gourd (FooDB: FOOD00499)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)

Tea

Herbal tea

Greenthread tea (FooDB: FOOD00820)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	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
logP	5.37	ALOGPS
logP	6.62	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Acidic)	4.83	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	57.2 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	132.09 m³·mol⁻¹	ChemAxon
Polarizability	50.21 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	206.441	32859911
AllCCS	[M+H-H2O]+	204.412	32859911
AllCCS	[M+Na]+	208.836	32859911
AllCCS	[M+NH4]+	208.303	32859911
AllCCS	[M-H]-	204.903	32859911
AllCCS	[M+Na-2H]-	206.614	32859911
AllCCS	[M+HCOO]-	208.653	32859911
DeepCCS	[M-2H]-	225.484	30932474
DeepCCS	[M+Na]+	199.624	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-oxocholest-4-en-26-oate,1TMS,isomer #1	CC(CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C)C(=O)[O-]	3396.2	Semi standard non polar	33892256
3-oxocholest-4-en-26-oate,1TMS,isomer #1	CC(CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C)C(=O)[O-]	3402.5	Standard non polar	33892256
3-oxocholest-4-en-26-oate,1TMS,isomer #1	CC(CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C)C(=O)[O-]	3802.1	Standard polar	33892256
3-oxocholest-4-en-26-oate,1TBDMS,isomer #1	CC(CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C)C(=O)[O-]	3637.0	Semi standard non polar	33892256
3-oxocholest-4-en-26-oate,1TBDMS,isomer #1	CC(CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C)C(=O)[O-]	3605.9	Standard non polar	33892256
3-oxocholest-4-en-26-oate,1TBDMS,isomer #1	CC(CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C)C(=O)[O-]	3918.1	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-oxocholest-4-en-26-oate 10V, Negative-QTOF	splash10-03di-0004900000-e3dad02ef49d2e299afe	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-oxocholest-4-en-26-oate 20V, Negative-QTOF	splash10-03xs-0009500000-fe92d5246fa89ce5068e	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-oxocholest-4-en-26-oate 40V, Negative-QTOF	splash10-0uxu-1009000000-7d8d7795e41f4aa09d4a	2019-02-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB030458

KNApSAcK ID

Not Available

Chemspider ID

31150549

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

86289540

PDB ID

Not Available

ChEBI ID

78358

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

Not Available

Showing metabocard for 3-oxocholest-4-en-26-oate (HMDB0304151)

MOL for HMDB0304151 (3-oxocholest-4-en-26-oate)

3D MOL for HMDB0304151 (3-oxocholest-4-en-26-oate)

3D SDF for HMDB0304151 (3-oxocholest-4-en-26-oate)

3D-SDF for HMDB0304151 (3-oxocholest-4-en-26-oate)

PDB for HMDB0304151 (3-oxocholest-4-en-26-oate)

3D PDB for HMDB0304151 (3-oxocholest-4-en-26-oate)

SMILES for HMDB0304151 (3-oxocholest-4-en-26-oate)

INCHI for HMDB0304151 (3-oxocholest-4-en-26-oate)

Structure for HMDB0304151 (3-oxocholest-4-en-26-oate)

3D Structure for HMDB0304151 (3-oxocholest-4-en-26-oate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra