Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:42:51 UTC

Update Date

2021-09-26 22:52:23 UTC

HMDB ID

HMDB0244564

Secondary Accession Numbers

None

Metabolite Identification

Common Name

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

Description

Androsta-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

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

  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
    3.9629    0.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0872    2.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5996    1.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2825    1.5747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1315    0.4811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9436    0.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4754   -0.0044    0.0000 F   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  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 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
 10 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
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 14 24  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 13 26  1  0  0  0  0
 11 27  1  0  0  0  0
  7 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END

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

  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
    3.9629    0.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0872    2.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5996    1.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2825    1.5747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1315    0.4811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9436    0.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4754   -0.0044    0.0000 F   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  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 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
 10 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
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 14 24  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 13 26  1  0  0  0  0
 11 27  1  0  0  0  0
  7 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
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

$$$$

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

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

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

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

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₄H₃₁FO₇

Average Molecular Weight

450.503

Monoisotopic Molecular Weight

450.205381501

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not 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 Key

QOEJEWOZMFGMLR-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
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 Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (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	2.77	ALOGPS
logP	3.5	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	14.88	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	99.13 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	113.25 m³·mol⁻¹	ChemAxon
Polarizability	46.49 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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-2H]-	229.359	30932474
DeepCCS	[M+Na]+	204.588	30932474
AllCCS	[M+H]+	204.8	32859911
AllCCS	[M+H-H2O]+	202.8	32859911
AllCCS	[M+NH4]+	206.7	32859911
AllCCS	[M+Na]+	207.2	32859911
AllCCS	[M-H]-	205.0	32859911
AllCCS	[M+Na-2H]-	206.1	32859911
AllCCS	[M+HCOO]-	207.3	32859911

Predicted Kovats Retention Indices

Not Available

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Androsta-1,4-diene-17-carboxylicacid, 17-[(ethoxycarbonyl)oxy]-11-hydroxy-3-oxo-, fluoromethyl ester, (11b,17a)- GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-1290200000-6d0cbe8278123c4b7af1	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Androsta-1,4-diene-17-carboxylicacid, 17-[(ethoxycarbonyl)oxy]-11-hydroxy-3-oxo-, fluoromethyl ester, (11b,17a)- GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Androsta-1,4-diene-17-carboxylicacid, 17-[(ethoxycarbonyl)oxy]-11-hydroxy-3-oxo-, fluoromethyl ester, (11b,17a)- GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Androsta-1,4-diene-17-carboxylicacid, 17-[(ethoxycarbonyl)oxy]-11-hydroxy-3-oxo-, fluoromethyl ester, (11b,17a)- GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Androsta-1,4-diene-17-carboxylicacid, 17-[(ethoxycarbonyl)oxy]-11-hydroxy-3-oxo-, fluoromethyl ester, (11b,17a)- GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Androsta-1,4-diene-17-carboxylicacid, 17-[(ethoxycarbonyl)oxy]-11-hydroxy-3-oxo-, fluoromethyl ester, (11b,17a)- 10V, Positive-QTOF	splash10-0udi-0013900000-b8a04e883630a95b8a57	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Androsta-1,4-diene-17-carboxylicacid, 17-[(ethoxycarbonyl)oxy]-11-hydroxy-3-oxo-, fluoromethyl ester, (11b,17a)- 20V, Positive-QTOF	splash10-0nn9-0942800000-420c9887b9abc2ad0fef	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Androsta-1,4-diene-17-carboxylicacid, 17-[(ethoxycarbonyl)oxy]-11-hydroxy-3-oxo-, fluoromethyl ester, (11b,17a)- 40V, Positive-QTOF	splash10-0c00-3920100000-293daefa479e114eb8b7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Androsta-1,4-diene-17-carboxylicacid, 17-[(ethoxycarbonyl)oxy]-11-hydroxy-3-oxo-, fluoromethyl ester, (11b,17a)- 10V, Negative-QTOF	splash10-0002-4006900000-e81a0fa61bf26b6b7bc5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Androsta-1,4-diene-17-carboxylicacid, 17-[(ethoxycarbonyl)oxy]-11-hydroxy-3-oxo-, fluoromethyl ester, (11b,17a)- 20V, Negative-QTOF	splash10-014i-9001000000-5753cb9ce46391977a68	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Androsta-1,4-diene-17-carboxylicacid, 17-[(ethoxycarbonyl)oxy]-11-hydroxy-3-oxo-, fluoromethyl ester, (11b,17a)- 40V, Negative-QTOF	splash10-0002-9027000000-30343f0d6324f91c81cb	2021-10-12	Wishart Lab	View Spectrum

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

28682143

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71341419

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

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

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

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

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

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

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

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

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

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

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

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

GC-MS Spectra

MS/MS Spectra