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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 15:57:41 UTC

Update Date

2021-09-26 23:11:13 UTC

HMDB ID

HMDB0255944

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Oleoyl-estrone

Description

15-methyl-14-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-5-yl octadec-9-enoate belongs to the class of organic compounds known as steroid esters. Steroid esters are compounds containing a steroid moiety which bears a carboxylic acid ester group. Based on a literature review very few articles have been published on 15-methyl-14-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-5-yl octadec-9-enoate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Oleoyl-estrone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Oleoyl-estrone is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1652309112117572D          

 39 42  0  0  0  0            999 V2000
   -5.4009  -12.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5908  -11.9464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3207  -11.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5106  -11.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2405  -10.2314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4304  -10.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1604   -9.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3502   -9.1400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0802   -8.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2700   -8.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5401   -6.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2700   -6.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5401   -5.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9640   -5.8475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9915   -5.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 23 34  1  0  0  0  0
 31 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 30 37  1  0  0  0  0
 37 38  2  0  0  0  0
 30 39  1  0  0  0  0
M  END

HMDB0255944
     RDKit          3D
Oleoyl-estrone
 93 96  0  0  0  0  0  0  0  0999 V2000
   10.5104   -2.0939   -1.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4710   -1.4356   -2.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8577    0.7823   -1.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4318    0.3680   -0.7554 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0119    0.7057    0.6673 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1024    2.1384    0.9327 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1319    2.9164    1.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7331    2.4577    1.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2203    2.6887    2.8390 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8159    2.2010    2.9337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6524    0.7162    2.6182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4555   -0.0685    3.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4272   -1.5477    3.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3752   -2.4817   -1.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6165    0.3385   -2.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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  4  5  1  0
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  9 10  2  3
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 37 90  1  0
 38 91  1  0
 38 92  1  0
 39 93  1  0
M  END


  Mrv1652309112117572D          

 39 42  0  0  0  0            999 V2000
   -5.4009  -12.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5908  -11.9464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3207  -11.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5106  -11.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2405  -10.2314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4304  -10.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1604   -9.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3502   -9.1400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0802   -8.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2700   -8.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9640   -5.8475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9915   -5.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  4  0  0  0
  9 10  2  0  0  0  0
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 31 32  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 23 34  1  0  0  0  0
 31 35  1  0  0  0  0
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 36 37  1  0  0  0  0
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 37 38  2  0  0  0  0
 30 39  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255944

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCC=CCCCCCCCC(=O)OC1=CC2=C(C=C1)C1CCC3(C)C(CCC3=O)C1CC2

> <INCHI_IDENTIFIER>
InChI=1S/C36H54O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-35(38)39-29-20-22-30-28(27-29)19-21-32-31(30)25-26-36(2)33(32)23-24-34(36)37/h10-11,20,22,27,31-33H,3-9,12-19,21,23-26H2,1-2H3

> <INCHI_KEY>
IMIPDPVHGGHVNH-UHFFFAOYSA-N

> <FORMULA>
C36H54O3

> <MOLECULAR_WEIGHT>
534.825

> <EXACT_MASS>
534.407295599

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
68.12445263391679

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
15-methyl-14-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-5-yl octadec-9-enoate

> <ALOGPS_LOGP>
9.64

> <JCHEM_LOGP>
11.226999495333333

> <ALOGPS_LOGS>
-8.04

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.95753456331354

> <JCHEM_PKA_STRONGEST_BASIC>
-7.002223161689326

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
162.99240000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.87e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
15-methyl-14-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-5-yl octadec-9-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0255944
     RDKit          3D
Oleoyl-estrone
 93 96  0  0  0  0  0  0  0  0999 V2000
   10.5104   -2.0939   -1.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
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 39 93  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0     -10.082 -22.591   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.569 -22.300   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.065 -20.845   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.553 -20.554   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.049 -19.099   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.537 -18.808   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.033 -17.352   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.520 -17.061   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.016 -15.606   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.504 -15.315   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000 -13.860   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.008 -12.696   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.504 -11.241   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.008 -10.950   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.016 -12.114   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.529 -11.823   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.537 -12.987   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.049 -12.696   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.553 -11.241   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       7.057 -13.860   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       8.569 -13.569   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.578 -14.733   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.090 -14.442   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.594 -12.987   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.586 -11.823   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.073 -12.114   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.106 -12.696   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.610 -11.241   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      15.122 -10.950   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      16.131 -12.114   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      15.627 -13.569   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.114 -13.860   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.610 -15.315   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.098 -15.606   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      16.855 -14.498   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      18.118 -13.617   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      17.670 -12.144   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      18.599 -10.915   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      16.784 -10.719   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   34                                                  
CONECT   24   23   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25   21                                                       
CONECT   27   24   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   37   39                                             
CONECT   31   30   32   35                                                  
CONECT   32   31   27   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33   23                                                       
CONECT   35   31   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   30   38                                                  
CONECT   38   37                                                            
CONECT   39   30                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   84    0
END

COMPND    HMDB0255944
HETATM    1  C1  UNL     1      10.510  -2.094  -1.195  1.00  0.00           C  
HETATM    2  C2  UNL     1       9.471  -1.436  -2.089  1.00  0.00           C  
HETATM    3  C3  UNL     1       9.609   0.075  -1.963  1.00  0.00           C  
HETATM    4  C4  UNL     1       8.595   0.778  -2.836  1.00  0.00           C  
HETATM    5  C5  UNL     1       7.185   0.412  -2.455  1.00  0.00           C  
HETATM    6  C6  UNL     1       6.858   0.782  -1.023  1.00  0.00           C  
HETATM    7  C7  UNL     1       5.432   0.368  -0.755  1.00  0.00           C  
HETATM    8  C8  UNL     1       5.012   0.706   0.667  1.00  0.00           C  
HETATM    9  C9  UNL     1       5.102   2.138   0.933  1.00  0.00           C  
HETATM   10  C10 UNL     1       4.132   2.916   1.265  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.733   2.458   1.430  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.220   2.689   2.839  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.816   2.201   2.934  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.652   0.716   2.618  1.00  0.00           C  
HETATM   15  C15 UNL     1       1.456  -0.068   3.579  1.00  0.00           C  
HETATM   16  C16 UNL     1       1.427  -1.548   3.379  1.00  0.00           C  
HETATM   17  C17 UNL     1       0.095  -2.152   3.476  1.00  0.00           C  
HETATM   18  C18 UNL     1      -0.932  -1.824   2.509  1.00  0.00           C  
HETATM   19  O1  UNL     1      -2.143  -1.830   2.947  1.00  0.00           O  
HETATM   20  O2  UNL     1      -0.813  -1.508   1.180  1.00  0.00           O  
HETATM   21  C19 UNL     1      -1.877  -1.218   0.336  1.00  0.00           C  
HETATM   22  C20 UNL     1      -2.303  -2.193  -0.538  1.00  0.00           C  
HETATM   23  C21 UNL     1      -3.369  -1.940  -1.400  1.00  0.00           C  
HETATM   24  C22 UNL     1      -4.004  -0.724  -1.389  1.00  0.00           C  
HETATM   25  C23 UNL     1      -3.614   0.266  -0.541  1.00  0.00           C  
HETATM   26  C24 UNL     1      -2.538  -0.014   0.317  1.00  0.00           C  
HETATM   27  C25 UNL     1      -4.246   1.614  -0.446  1.00  0.00           C  
HETATM   28  C26 UNL     1      -5.376   1.756  -1.382  1.00  0.00           C  
HETATM   29  C27 UNL     1      -6.090   0.534  -1.805  1.00  0.00           C  
HETATM   30  C28 UNL     1      -5.158  -0.546  -2.348  1.00  0.00           C  
HETATM   31  C29 UNL     1      -5.838  -1.866  -2.461  1.00  0.00           C  
HETATM   32  C30 UNL     1      -7.339  -1.828  -2.525  1.00  0.00           C  
HETATM   33  C31 UNL     1      -8.012  -0.901  -1.598  1.00  0.00           C  
HETATM   34  C32 UNL     1      -8.890   0.061  -2.362  1.00  0.00           C  
HETATM   35  C33 UNL     1      -8.750  -1.475  -0.472  1.00  0.00           C  
HETATM   36  O3  UNL     1      -9.215  -2.561  -0.335  1.00  0.00           O  
HETATM   37  C34 UNL     1      -8.824  -0.376   0.554  1.00  0.00           C  
HETATM   38  C35 UNL     1      -7.731   0.626   0.140  1.00  0.00           C  
HETATM   39  C36 UNL     1      -6.920  -0.162  -0.799  1.00  0.00           C  
HETATM   40  H1  UNL     1      11.375  -2.482  -1.779  1.00  0.00           H  
HETATM   41  H2  UNL     1      10.871  -1.376  -0.422  1.00  0.00           H  
HETATM   42  H3  UNL     1      10.033  -2.930  -0.645  1.00  0.00           H  
HETATM   43  H4  UNL     1       9.683  -1.786  -3.124  1.00  0.00           H  
HETATM   44  H5  UNL     1       8.464  -1.785  -1.798  1.00  0.00           H  
HETATM   45  H6  UNL     1       9.576   0.359  -0.913  1.00  0.00           H  
HETATM   46  H7  UNL     1      10.617   0.339  -2.351  1.00  0.00           H  
HETATM   47  H8  UNL     1       8.740   1.860  -2.688  1.00  0.00           H  
HETATM   48  H9  UNL     1       8.757   0.439  -3.872  1.00  0.00           H  
HETATM   49  H10 UNL     1       6.496   1.009  -3.093  1.00  0.00           H  
HETATM   50  H11 UNL     1       6.974  -0.654  -2.616  1.00  0.00           H  
HETATM   51  H12 UNL     1       7.533   0.255  -0.343  1.00  0.00           H  
HETATM   52  H13 UNL     1       6.965   1.867  -0.855  1.00  0.00           H  
HETATM   53  H14 UNL     1       5.316  -0.727  -0.927  1.00  0.00           H  
HETATM   54  H15 UNL     1       4.720   0.871  -1.440  1.00  0.00           H  
HETATM   55  H16 UNL     1       5.707   0.121   1.354  1.00  0.00           H  
HETATM   56  H17 UNL     1       4.021   0.299   0.851  1.00  0.00           H  
HETATM   57  H18 UNL     1       6.111   2.601   0.840  1.00  0.00           H  
HETATM   58  H19 UNL     1       4.325   3.997   1.443  1.00  0.00           H  
HETATM   59  H20 UNL     1       2.574   1.450   1.069  1.00  0.00           H  
HETATM   60  H21 UNL     1       2.125   3.196   0.801  1.00  0.00           H  
HETATM   61  H22 UNL     1       2.181   3.801   2.951  1.00  0.00           H  
HETATM   62  H23 UNL     1       2.842   2.253   3.621  1.00  0.00           H  
HETATM   63  H24 UNL     1       0.416   2.366   3.952  1.00  0.00           H  
HETATM   64  H25 UNL     1       0.178   2.789   2.241  1.00  0.00           H  
HETATM   65  H26 UNL     1      -0.430   0.518   2.854  1.00  0.00           H  
HETATM   66  H27 UNL     1       0.896   0.501   1.578  1.00  0.00           H  
HETATM   67  H28 UNL     1       1.133   0.190   4.643  1.00  0.00           H  
HETATM   68  H29 UNL     1       2.536   0.302   3.590  1.00  0.00           H  
HETATM   69  H30 UNL     1       1.991  -1.851   2.453  1.00  0.00           H  
HETATM   70  H31 UNL     1       2.066  -1.983   4.223  1.00  0.00           H  
HETATM   71  H32 UNL     1       0.239  -3.285   3.402  1.00  0.00           H  
HETATM   72  H33 UNL     1      -0.253  -2.031   4.539  1.00  0.00           H  
HETATM   73  H34 UNL     1      -1.804  -3.138  -0.542  1.00  0.00           H  
HETATM   74  H35 UNL     1      -3.636  -2.759  -2.054  1.00  0.00           H  
HETATM   75  H36 UNL     1      -2.198   0.736   1.002  1.00  0.00           H  
HETATM   76  H37 UNL     1      -3.454   2.348  -0.714  1.00  0.00           H  
HETATM   77  H38 UNL     1      -4.526   1.871   0.607  1.00  0.00           H  
HETATM   78  H39 UNL     1      -5.063   2.319  -2.291  1.00  0.00           H  
HETATM   79  H40 UNL     1      -6.145   2.409  -0.866  1.00  0.00           H  
HETATM   80  H41 UNL     1      -6.735   0.828  -2.685  1.00  0.00           H  
HETATM   81  H42 UNL     1      -4.718  -0.211  -3.300  1.00  0.00           H  
HETATM   82  H43 UNL     1      -5.491  -2.354  -3.414  1.00  0.00           H  
HETATM   83  H44 UNL     1      -5.589  -2.491  -1.566  1.00  0.00           H  
HETATM   84  H45 UNL     1      -7.699  -2.867  -2.366  1.00  0.00           H  
HETATM   85  H46 UNL     1      -7.608  -1.581  -3.591  1.00  0.00           H  
HETATM   86  H47 UNL     1      -9.952  -0.320  -2.338  1.00  0.00           H  
HETATM   87  H48 UNL     1      -8.605   0.089  -3.445  1.00  0.00           H  
HETATM   88  H49 UNL     1      -8.878   1.087  -2.003  1.00  0.00           H  
HETATM   89  H50 UNL     1      -9.814   0.097   0.598  1.00  0.00           H  
HETATM   90  H51 UNL     1      -8.553  -0.852   1.533  1.00  0.00           H  
HETATM   91  H52 UNL     1      -7.137   0.841   1.076  1.00  0.00           H  
HETATM   92  H53 UNL     1      -8.124   1.582  -0.185  1.00  0.00           H  
HETATM   93  H54 UNL     1      -6.373  -0.960  -0.247  1.00  0.00           H  
CONECT    1    2   40   41   42
CONECT    2    3   43   44
CONECT    3    4   45   46
CONECT    4    5   47   48
CONECT    5    6   49   50
CONECT    6    7   51   52
CONECT    7    8   53   54
CONECT    8    9   55   56
CONECT    9   10   10   57
CONECT   10   11   58
CONECT   11   12   59   60
CONECT   12   13   61   62
CONECT   13   14   63   64
CONECT   14   15   65   66
CONECT   15   16   67   68
CONECT   16   17   69   70
CONECT   17   18   71   72
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   22   26
CONECT   22   23   73
CONECT   23   24   24   74
CONECT   24   25   30
CONECT   25   26   26   27
CONECT   26   75
CONECT   27   28   76   77
CONECT   28   29   78   79
CONECT   29   30   39   80
CONECT   30   31   81
CONECT   31   32   82   83
CONECT   32   33   84   85
CONECT   33   34   35   39
CONECT   34   86   87   88
CONECT   35   36   36   37
CONECT   37   38   89   90
CONECT   38   39   91   92
CONECT   39   93
END

HMDB0255944
     RDKit          3D
Oleoyl-estrone
 93 96  0  0  0  0  0  0  0  0999 V2000
   10.5104   -2.0939   -1.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4710   -1.4356   -2.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6094    0.0745   -1.9626 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5948    0.7783   -2.8363 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1848    0.4115   -2.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8577    0.7823   -1.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4318    0.3680   -0.7554 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0119    0.7057    0.6673 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1024    2.1384    0.9327 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1319    2.9164    1.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7331    2.4577    1.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2203    2.6887    2.8390 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8159    2.2010    2.9337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6524    0.7162    2.6182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4555   -0.0685    3.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4272   -1.5477    3.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0954   -2.1519    3.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9319   -1.8239    2.5086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1428   -1.8295    2.9472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8133   -1.5077    1.1798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8770   -1.2176    0.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3030   -2.1927   -0.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3690   -1.9401   -1.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0043   -0.7236   -1.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6141    0.2656   -0.5406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5382   -0.0139    0.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2457    1.6141   -0.4464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3764    1.7558   -1.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0901    0.5342   -1.8047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1579   -0.5459   -2.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8378   -1.8656   -2.4614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3390   -1.8278   -2.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0117   -0.9012   -1.5975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8901    0.0613   -2.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7501   -1.4748   -0.4718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2150   -2.5609   -0.3354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8243   -0.3761    0.5540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7313    0.6257    0.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9197   -0.1623   -0.7991 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3752   -2.4817   -1.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8713   -1.3758   -0.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0328   -2.9304   -0.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6833   -1.7865   -3.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4639   -1.7853   -1.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5758    0.3593   -0.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6165    0.3385   -2.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7398    1.8596   -2.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7570    0.4391   -3.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4960    1.0089   -3.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9738   -0.6543   -2.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5330    0.2548   -0.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9652    1.8665   -0.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
15-Methyl-14-oxotetracyclo[8.7.0.0,.0,]heptadeca-2,4,6-trien-5-yl octadec-9-enoic acid	Generator

Chemical Formula

C₃₆H₅₄O₃

Average Molecular Weight

534.825

Monoisotopic Molecular Weight

534.407295599

IUPAC Name

15-methyl-14-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-5-yl octadec-9-enoate

Traditional Name

15-methyl-14-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-5-yl octadec-9-enoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCC=CCCCCCCCC(=O)OC1=CC2=C(C=C1)C1CCC3(C)C(CCC3=O)C1CC2

InChI Identifier

InChI=1S/C36H54O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-35(38)39-29-20-22-30-28(27-29)19-21-32-31(30)25-26-36(2)33(32)23-24-34(36)37/h10-11,20,22,27,31-33H,3-9,12-19,21,23-26H2,1-2H3

InChI Key

IMIPDPVHGGHVNH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroid esters. Steroid esters are compounds containing a steroid moiety which bears a carboxylic acid ester group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid esters

Direct Parent

Steroid esters

Alternative Parents

Substituents

Steroid ester
Estrane-skeleton
17-oxosteroid
Oxosteroid
Phenanthrene
Tetralin
Phenol ester
Benzenoid
Ketone
Carboxylic acid ester
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organic oxygen compound
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

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	9.64	ALOGPS
logP	11.23	ChemAxon
logS	-8	ALOGPS
pKa (Strongest Acidic)	19.96	ChemAxon
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	43.37 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	162.99 m³·mol⁻¹	ChemAxon
Polarizability	68.12 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	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
DeepCCS	[M+H]+	232.031	30932474
DeepCCS	[M-H]-	229.673	30932474
DeepCCS	[M-2H]-	262.831	30932474
DeepCCS	[M+Na]+	239.337	30932474
AllCCS	[M+H]+	235.8	32859911
AllCCS	[M+H-H2O]+	234.8	32859911
AllCCS	[M+NH4]+	236.6	32859911
AllCCS	[M+Na]+	236.9	32859911
AllCCS	[M-H]-	216.2	32859911
AllCCS	[M+Na-2H]-	220.3	32859911
AllCCS	[M+HCOO]-	225.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Oleoyl-estrone	CCCCCCCCC=CCCCCCCCC(=O)OC1=CC2=C(C=C1)C1CCC3(C)C(CCC3=O)C1CC2	4433.0	Standard polar	33892256
Oleoyl-estrone	CCCCCCCCC=CCCCCCCCC(=O)OC1=CC2=C(C=C1)C1CCC3(C)C(CCC3=O)C1CC2	4299.5	Standard non polar	33892256
Oleoyl-estrone	CCCCCCCCC=CCCCCCCCC(=O)OC1=CC2=C(C=C1)C1CCC3(C)C(CCC3=O)C1CC2	4248.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Oleoyl-estrone,1TMS,isomer #1	CCCCCCCCC=CCCCCCCCC(=O)OC1=CC=C2C(=C1)CCC1C2CCC2(C)C(O[Si](C)(C)C)=CCC12	4317.2	Semi standard non polar	33892256
Oleoyl-estrone,1TMS,isomer #1	CCCCCCCCC=CCCCCCCCC(=O)OC1=CC=C2C(=C1)CCC1C2CCC2(C)C(O[Si](C)(C)C)=CCC12	4008.7	Standard non polar	33892256
Oleoyl-estrone,1TMS,isomer #1	CCCCCCCCC=CCCCCCCCC(=O)OC1=CC=C2C(=C1)CCC1C2CCC2(C)C(O[Si](C)(C)C)=CCC12	4551.5	Standard polar	33892256
Oleoyl-estrone,1TBDMS,isomer #1	CCCCCCCCC=CCCCCCCCC(=O)OC1=CC=C2C(=C1)CCC1C2CCC2(C)C(O[Si](C)(C)C(C)(C)C)=CCC12	4569.9	Semi standard non polar	33892256
Oleoyl-estrone,1TBDMS,isomer #1	CCCCCCCCC=CCCCCCCCC(=O)OC1=CC=C2C(=C1)CCC1C2CCC2(C)C(O[Si](C)(C)C(C)(C)C)=CCC12	4173.9	Standard non polar	33892256
Oleoyl-estrone,1TBDMS,isomer #1	CCCCCCCCC=CCCCCCCCC(=O)OC1=CC=C2C(=C1)CCC1C2CCC2(C)C(O[Si](C)(C)C(C)(C)C)=CCC12	4631.2	Standard polar	33892256

Spectra

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

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

73455668

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Oleoyl-estrone (HMDB0255944)

MOL for HMDB0255944 (Oleoyl-estrone)

3D MOL for HMDB0255944 (Oleoyl-estrone)

3D SDF for HMDB0255944 (Oleoyl-estrone)

3D-SDF for HMDB0255944 (Oleoyl-estrone)

PDB for HMDB0255944 (Oleoyl-estrone)

3D PDB for HMDB0255944 (Oleoyl-estrone)

SMILES for HMDB0255944 (Oleoyl-estrone)

INCHI for HMDB0255944 (Oleoyl-estrone)

Structure for HMDB0255944 (Oleoyl-estrone)

3D Structure for HMDB0255944 (Oleoyl-estrone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized