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Showing metabocard for Androsta-1,4-diene-17-carboxylicacid, 17-[(ethoxycarbonyl)oxy]-11-hydroxy-3-oxo-, fluoromethyl ester, (11b,17a)- (HMDB0244564)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 21:42:51 UTC
Update Date2021-09-26 22:52:23 UTC
HMDB IDHMDB0244564
Secondary Accession NumbersNone
Metabolite Identification
Common NameAndrosta-1,4-diene-17-carboxylicacid, 17-[(ethoxycarbonyl)oxy]-11-hydroxy-3-oxo-, fluoromethyl ester, (11b,17a)-
DescriptionAndrosta-1,4-diene-17-carboxylicacid, 17-[(ethoxycarbonyl)oxy]-11-hydroxy-3-oxo-, fluoromethyl ester, (11b,17a)- 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 Androsta-1,4-diene-17-carboxylicacid, 17-[(ethoxycarbonyl)oxy]-11-hydroxy-3-oxo-, fluoromethyl ester, (11b,17a)-. This compound has been identified in human blood as reported by (PMID: 31557052 ). Androsta-1,4-diene-17-carboxylicacid, 17-[(ethoxycarbonyl)oxy]-11-hydroxy-3-oxo-, fluoromethyl ester, (11b,17a)- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Androsta-1,4-diene-17-carboxylicacid, 17-[(ethoxycarbonyl)oxy]-11-hydroxy-3-oxo-, fluoromethyl ester, (11b,17a)- 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0244564 (Androsta-1,4-diene-17-carboxylicacid, 17-[(ethoxycarbonyl)oxy]-11-hydroxy-3-oxo-, fluoromethyl ester, (11b,17a)-)


  Mrv1652309102123432D          

 32 35  0  0  0  0            999 V2000
    5.9746    4.3611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0341    3.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3513    3.0752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4108    2.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1532    1.8925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7280    1.7894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875    0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
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3D MOL for HMDB0244564 (Androsta-1,4-diene-17-carboxylicacid, 17-[(ethoxycarbonyl)oxy]-11-hydroxy-3-oxo-, fluoromethyl ester, (11b,17a)-)

HMDB0252186
     RDKit          3D
Fluoromethyl 17-ethoxycarbonyloxy-11-hydroxyandrosta-1,4-dien-3-one-17-carbox...
 63 66  0  0  0  0  0  0  0  0999 V2000
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M  END
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3D SDF for HMDB0244564 (Androsta-1,4-diene-17-carboxylicacid, 17-[(ethoxycarbonyl)oxy]-11-hydroxy-3-oxo-, fluoromethyl ester, (11b,17a)-)


  Mrv1652309102123432D          

 32 35  0  0  0  0            999 V2000
    5.9746    4.3611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0341    3.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3513    3.0752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4108    2.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0244564

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC(=O)OC1(CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC12C)C(=O)OCF

> <INCHI_IDENTIFIER>
InChI=1S/C24H31FO7/c1-4-30-21(29)32-24(20(28)31-13-25)10-8-17-16-6-5-14-11-15(26)7-9-22(14,2)19(16)18(27)12-23(17,24)3/h7,9,11,16-19,27H,4-6,8,10,12-13H2,1-3H3

> <INCHI_KEY>
QOEJEWOZMFGMLR-UHFFFAOYSA-N

> <FORMULA>
C24H31FO7

> <MOLECULAR_WEIGHT>
450.503

> <EXACT_MASS>
450.205381501

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
46.488658438247604

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
fluoromethyl 14-[(ethoxycarbonyl)oxy]-17-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-diene-14-carboxylate

> <ALOGPS_LOGP>
2.77

> <JCHEM_LOGP>
3.504060784

> <ALOGPS_LOGS>
-4.63

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.881069862829133

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.87964107096617

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8514222153729447

> <JCHEM_POLAR_SURFACE_AREA>
99.13000000000001

> <JCHEM_REFRACTIVITY>
113.25369999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fluoromethyl 14-[(ethoxycarbonyl)oxy]-17-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-diene-14-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0244564 (Androsta-1,4-diene-17-carboxylicacid, 17-[(ethoxycarbonyl)oxy]-11-hydroxy-3-oxo-, fluoromethyl ester, (11b,17a)-)

HMDB0252186
     RDKit          3D
Fluoromethyl 17-ethoxycarbonyloxy-11-hydroxyandrosta-1,4-dien-3-one-17-carbox...
 63 66  0  0  0  0  0  0  0  0999 V2000
   -3.8208    2.8746    0.9046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5758    1.8060    1.6666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7395    0.6863    1.8869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2262    0.0358    0.7479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5225    0.4627   -0.3837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4187   -1.0426    0.8671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7943   -1.8130   -0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7448   -2.3587   -1.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3535   -3.0685   -2.0279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0802   -2.0451   -0.9630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0640   -2.5156   -1.8610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2824   -2.0135   -1.4237 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1975   -3.0278    0.6873 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2365   -2.6762    0.9735 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2742   -1.2090    0.6616 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6044   -0.5993    0.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8133    0.1210    1.9230 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1956    0.6075    2.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7175    1.1291    0.8108 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0249    1.2069    0.7143 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6287    1.7052   -0.5146 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8758    1.7781   -0.6042 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7188    2.0941   -1.5807 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4195    1.9987   -1.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7309    1.4975   -0.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8602    2.6204    0.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9054    0.2473   -0.5971 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7984    0.6599   -1.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9853    0.1244   -2.7591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5866    0.2130   -1.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5548   -1.2126   -0.6250 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0503   -2.1253   -1.6635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0251    3.8925    1.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1372    2.8798   -0.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7303    2.7160    1.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4901    1.4955    1.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9232    2.1844    2.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8565   -2.0016   -2.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0965   -3.6000   -1.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7888   -3.1959    1.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3161   -3.8898    0.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5106   -2.8692    2.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9398   -3.2706    0.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4005   -0.7122    1.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3642   -1.4369    0.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0054    0.8408    2.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6411   -0.7087    2.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8788   -0.1252    2.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1582    1.5066    2.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6472    0.8943    1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1355    2.4762   -2.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8277    2.3238   -2.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1457    2.8100    1.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7903    2.4227    0.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1322    3.5638   -0.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6663   -0.3105   -1.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7445    1.7618   -1.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9239    0.1306   -3.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3058    0.3691   -1.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9079    0.8377   -0.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1502   -2.0348   -1.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1278   -3.1920   -1.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4337   -1.9194   -2.6377 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
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
  7 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 31  7  1  0
 31 15  1  0
 27 16  1  0
 25 19  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  2 37  1  0
 11 38  1  0
 11 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 15 44  1  0
 16 45  1  0
 17 46  1  0
 17 47  1  0
 18 48  1  0
 18 49  1  0
 20 50  1  0
 23 51  1  0
 24 52  1  0
 26 53  1  0
 26 54  1  0
 26 55  1  0
 27 56  1  0
 28 57  1  0
 29 58  1  0
 30 59  1  0
 30 60  1  0
 32 61  1  0
 32 62  1  0
 32 63  1  0
M  END
Download

PDB for HMDB0244564 (Androsta-1,4-diene-17-carboxylicacid, 17-[(ethoxycarbonyl)oxy]-11-hydroxy-3-oxo-, fluoromethyl ester, (11b,17a)-)

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0      11.153   8.141   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.264   6.605   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       9.989   5.740   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      10.100   4.204   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      11.486   3.533   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       8.826   3.340   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       8.937   1.804   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.365   0.325   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.090  -0.539   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.874   0.406   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.398   1.854   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.405   3.032   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.889   2.761   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.366   1.312   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.358   0.135   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.835  -1.314   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.319  -1.585   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.326  -0.407   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.810  -0.678   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.182   0.499   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.698   0.228   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.341   1.947   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.857   2.218   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.850   1.041   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.373   2.489   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       3.896   3.938   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       8.069   3.240   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.453   2.075   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      11.727   2.940   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      11.445   0.898   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      12.961   1.169   0.000  0.00  0.00           C+0
HETATM   32  F   UNK     0      13.954  -0.008   0.000  0.00  0.00           F+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   11   28                                             
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10    7   12   27                                             
CONECT   12   11   13                                                       
CONECT   13   12   14   26                                                  
CONECT   14   13   15   24                                                  
CONECT   15   14   10   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   24                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   14   18   25                                             
CONECT   25   24                                                            
CONECT   26   13                                                            
CONECT   27   11                                                            
CONECT   28    7   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END
Download

3D PDB for HMDB0244564 (Androsta-1,4-diene-17-carboxylicacid, 17-[(ethoxycarbonyl)oxy]-11-hydroxy-3-oxo-, fluoromethyl ester, (11b,17a)-)

COMPND    HMDB0244564
HETATM    1  C1  UNL     1       6.408  -2.522   0.100  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.349  -3.315  -0.637  1.00  0.00           C  
HETATM    3  O1  UNL     1       4.066  -2.923  -0.159  1.00  0.00           O  
HETATM    4  C3  UNL     1       3.678  -1.600  -0.289  1.00  0.00           C  
HETATM    5  O2  UNL     1       4.429  -0.754  -0.815  1.00  0.00           O  
HETATM    6  O3  UNL     1       2.478  -1.095   0.125  1.00  0.00           O  
HETATM    7  C4  UNL     1       2.041   0.222   0.018  1.00  0.00           C  
HETATM    8  C5  UNL     1       3.008   1.066   0.777  1.00  0.00           C  
HETATM    9  O4  UNL     1       3.956   0.565   1.425  1.00  0.00           O  
HETATM   10  O5  UNL     1       2.887   2.462   0.787  1.00  0.00           O  
HETATM   11  C6  UNL     1       3.804   3.238   1.502  1.00  0.00           C  
HETATM   12  F1  UNL     1       3.450   4.567   1.340  1.00  0.00           F  
HETATM   13  C7  UNL     1       1.867   0.808  -1.298  1.00  0.00           C  
HETATM   14  C8  UNL     1       0.394   0.850  -1.565  1.00  0.00           C  
HETATM   15  C9  UNL     1      -0.132   1.229  -0.195  1.00  0.00           C  
HETATM   16  C10 UNL     1      -1.608   1.105  -0.065  1.00  0.00           C  
HETATM   17  C11 UNL     1      -2.248   2.059  -1.016  1.00  0.00           C  
HETATM   18  C12 UNL     1      -3.748   1.954  -1.125  1.00  0.00           C  
HETATM   19  C13 UNL     1      -4.158   0.503  -1.138  1.00  0.00           C  
HETATM   20  C14 UNL     1      -5.019   0.140  -2.033  1.00  0.00           C  
HETATM   21  C15 UNL     1      -5.497  -1.244  -2.158  1.00  0.00           C  
HETATM   22  O6  UNL     1      -6.327  -1.610  -3.013  1.00  0.00           O  
HETATM   23  C16 UNL     1      -4.929  -2.170  -1.205  1.00  0.00           C  
HETATM   24  C17 UNL     1      -4.060  -1.783  -0.305  1.00  0.00           C  
HETATM   25  C18 UNL     1      -3.584  -0.424  -0.160  1.00  0.00           C  
HETATM   26  C19 UNL     1      -4.142   0.050   1.203  1.00  0.00           C  
HETATM   27  C20 UNL     1      -2.070  -0.316  -0.138  1.00  0.00           C  
HETATM   28  C21 UNL     1      -1.426  -1.074   0.980  1.00  0.00           C  
HETATM   29  O7  UNL     1      -1.579  -0.424   2.217  1.00  0.00           O  
HETATM   30  C22 UNL     1       0.063  -1.095   0.710  1.00  0.00           C  
HETATM   31  C23 UNL     1       0.665   0.299   0.671  1.00  0.00           C  
HETATM   32  C24 UNL     1       0.698   0.854   2.066  1.00  0.00           C  
HETATM   33  H1  UNL     1       6.098  -2.357   1.142  1.00  0.00           H  
HETATM   34  H2  UNL     1       6.597  -1.538  -0.389  1.00  0.00           H  
HETATM   35  H3  UNL     1       7.389  -3.059   0.111  1.00  0.00           H  
HETATM   36  H4  UNL     1       5.472  -4.398  -0.365  1.00  0.00           H  
HETATM   37  H5  UNL     1       5.429  -3.250  -1.723  1.00  0.00           H  
HETATM   38  H6  UNL     1       4.829   3.041   1.126  1.00  0.00           H  
HETATM   39  H7  UNL     1       3.750   2.959   2.566  1.00  0.00           H  
HETATM   40  H8  UNL     1       2.184   1.896  -1.264  1.00  0.00           H  
HETATM   41  H9  UNL     1       2.461   0.401  -2.130  1.00  0.00           H  
HETATM   42  H10 UNL     1       0.208   1.680  -2.301  1.00  0.00           H  
HETATM   43  H11 UNL     1      -0.005  -0.113  -1.942  1.00  0.00           H  
HETATM   44  H12 UNL     1       0.168   2.277  -0.014  1.00  0.00           H  
HETATM   45  H13 UNL     1      -1.865   1.469   0.972  1.00  0.00           H  
HETATM   46  H14 UNL     1      -2.030   3.089  -0.647  1.00  0.00           H  
HETATM   47  H15 UNL     1      -1.786   2.022  -2.040  1.00  0.00           H  
HETATM   48  H16 UNL     1      -4.260   2.410  -0.264  1.00  0.00           H  
HETATM   49  H17 UNL     1      -4.057   2.493  -2.032  1.00  0.00           H  
HETATM   50  H18 UNL     1      -5.418   0.892  -2.736  1.00  0.00           H  
HETATM   51  H19 UNL     1      -5.208  -3.242  -1.200  1.00  0.00           H  
HETATM   52  H20 UNL     1      -3.658  -2.571   0.403  1.00  0.00           H  
HETATM   53  H21 UNL     1      -5.248   0.102   1.157  1.00  0.00           H  
HETATM   54  H22 UNL     1      -3.776   1.028   1.493  1.00  0.00           H  
HETATM   55  H23 UNL     1      -3.890  -0.666   2.009  1.00  0.00           H  
HETATM   56  H24 UNL     1      -1.717  -0.743  -1.095  1.00  0.00           H  
HETATM   57  H25 UNL     1      -1.758  -2.131   1.040  1.00  0.00           H  
HETATM   58  H26 UNL     1      -1.550  -1.149   2.902  1.00  0.00           H  
HETATM   59  H27 UNL     1       0.558  -1.672   1.518  1.00  0.00           H  
HETATM   60  H28 UNL     1       0.285  -1.558  -0.275  1.00  0.00           H  
HETATM   61  H29 UNL     1      -0.129   1.610   2.196  1.00  0.00           H  
HETATM   62  H30 UNL     1       0.586   0.062   2.842  1.00  0.00           H  
HETATM   63  H31 UNL     1       1.624   1.394   2.332  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3   36   37
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7
CONECT    7    8   13   31
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   38   39
CONECT   13   14   40   41
CONECT   14   15   42   43
CONECT   15   16   31   44
CONECT   16   17   27   45
CONECT   17   18   46   47
CONECT   18   19   48   49
CONECT   19   20   20   25
CONECT   20   21   50
CONECT   21   22   22   23
CONECT   23   24   24   51
CONECT   24   25   52
CONECT   25   26   27
CONECT   26   53   54   55
CONECT   27   28   56
CONECT   28   29   30   57
CONECT   29   58
CONECT   30   31   59   60
CONECT   31   32
CONECT   32   61   62   63
END
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SMILES for HMDB0244564 (Androsta-1,4-diene-17-carboxylicacid, 17-[(ethoxycarbonyl)oxy]-11-hydroxy-3-oxo-, fluoromethyl ester, (11b,17a)-)

CCOC(=O)OC1(CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC12C)C(=O)OCF
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INCHI for HMDB0244564 (Androsta-1,4-diene-17-carboxylicacid, 17-[(ethoxycarbonyl)oxy]-11-hydroxy-3-oxo-, fluoromethyl ester, (11b,17a)-)

InChI=1S/C24H31FO7/c1-4-30-21(29)32-24(20(28)31-13-25)10-8-17-16-6-5-14-11-15(26)7-9-22(14,2)19(16)18(27)12-23(17,24)3/h7,9,11,16-19,27H,4-6,8,10,12-13H2,1-3H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC24H31FO7
Average Molecular Weight450.503
Monoisotopic Molecular Weight450.205381501
IUPAC Namefluoromethyl 14-[(ethoxycarbonyl)oxy]-17-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-diene-14-carboxylate
Traditional Namefluoromethyl 14-[(ethoxycarbonyl)oxy]-17-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-diene-14-carboxylate
CAS Registry NumberNot Available
SMILES
CCOC(=O)OC1(CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC12C)C(=O)OCF
InChI Identifier
InChI=1S/C24H31FO7/c1-4-30-21(29)32-24(20(28)31-13-25)10-8-17-16-6-5-14-11-15(26)7-9-22(14,2)19(16)18(27)12-23(17,24)3/h7,9,11,16-19,27H,4-6,8,10,12-13H2,1-3H3
InChI KeyQOEJEWOZMFGMLR-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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassSteroid esters
Direct ParentSteroid esters
Alternative Parents
Substituents
  • Steroid ester
  • Androgen-skeleton
  • Androstane-skeleton
  • 11-hydroxysteroid
  • Oxosteroid
  • Hydroxysteroid
  • 3-oxosteroid
  • 3-oxo-delta-1,4-steroid
  • Delta-1,4-steroid
  • Carbonic acid diester
  • Cyclic alcohol
  • Cyclic ketone
  • Secondary alcohol
  • Carbonic acid derivative
  • Ketone
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organofluoride
  • Organohalogen compound
  • Carbonyl group
  • Alkyl halide
  • Alkyl fluoride
  • Alcohol
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP2.77ALOGPS
logP3.5ChemAxon
logS-4.6ALOGPS
pKa (Strongest Acidic)14.88ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area99.13 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity113.25 m³·mol⁻¹ChemAxon
Polarizability46.49 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-229.35930932474
DeepCCS[M+Na]+204.58830932474
AllCCS[M+H]+204.832859911
AllCCS[M+H-H2O]+202.832859911
AllCCS[M+NH4]+206.732859911
AllCCS[M+Na]+207.232859911
AllCCS[M-H]-205.032859911
AllCCS[M+Na-2H]-206.132859911
AllCCS[M+HCOO]-207.332859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.7.89 minutes32390414
Predicted by Siyang on May 30, 202215.9867 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.03 minutes32390414

Predicted Kovats Retention Indices

Not Available
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID28682143
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound71341419
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]