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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:12:03 UTC

Update Date

2021-09-26 23:04:49 UTC

HMDB ID

HMDB0252321

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Fluasterone

Description

Fluasterone, also known as 8354 compound, belongs to the class of organic compounds known as androstane steroids. These are steroids with a structure based on the 19-carbon androstane skeleton. Based on a literature review very few articles have been published on Fluasterone. This compound has been identified in human blood as reported by (PMID: 31557052 ). Fluasterone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Fluasterone 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

HMDB0252321
     RDKit          3D
Fluasterone
 48 51  0  0  0  0  0  0  0  0999 V2000
   -3.4714    0.7686    1.6549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4672   -0.0084    0.7922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3062   -0.3465    1.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1612   -0.9788    0.9393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0507   -0.4388   -0.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6451    0.8411   -0.7280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0611    2.0628   -0.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2359    1.8528    0.5924 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9931    0.7930    0.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2980    0.6891    1.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1913   -0.3805    0.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3471   -1.6304    0.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2892   -1.5023   -0.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5557   -0.2043   -0.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6701    0.3294   -2.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1161    0.8141   -0.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9239    0.2807   -1.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3904   -1.0912   -1.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7035   -2.0294   -1.9117 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1688   -1.2063    0.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5264   -2.1670    0.9368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6065    1.8050    1.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1420    0.8547    2.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4712    0.2958    1.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9866    0.5947    2.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6566   -1.0624    2.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7531   -0.7965    1.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2805   -2.0763    0.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2428   -1.1831   -1.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6198    0.9622   -1.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0635    2.8637   -0.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7485    2.4817    0.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5981    2.5849    1.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8246    1.6598    1.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9981    0.5037    2.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6293   -0.0560   -0.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9551   -0.6002    1.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9789   -2.5032    0.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9116   -1.8339    1.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7377   -1.7813   -1.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5464   -2.3327   -0.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8764   -0.1031   -2.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6025    1.4330   -2.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6328    0.0122   -2.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4671    1.8675   -0.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2937    0.2784   -2.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8069    0.9049   -1.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4757   -1.2210   -1.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  6 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 16  2  1  0
 20  2  1  0
 14  5  1  0
 14  9  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
 10 34  1  0
 10 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 15 42  1  0
 15 43  1  0
 15 44  1  0
 16 45  1  0
 17 46  1  0
 17 47  1  0
 18 48  1  0
M  END


  Mrv1652309112112122D          

 21 24  0  0  0  0            999 V2000
    4.5466   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905   -0.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708    0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660   -0.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -0.7929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5607    0.9312    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307   -0.9107    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
  2  7  1  0  0  0  0
  7  8  2  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
  2 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
 14 18  1  0  0  0  0
 18 19  2  0  0  0  0
 17 20  1  0  0  0  0
 14 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252321

> <DATABASE_NAME>
hmdb

> <SMILES>
CC12CCC3C(CC=C4CCCCC34C)C1CC(F)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H27FO/c1-18-9-4-3-5-12(18)6-7-13-14(18)8-10-19(2)15(13)11-16(20)17(19)21/h6,13-16H,3-5,7-11H2,1-2H3

> <INCHI_KEY>
VHZXNQKVFDBFIK-UHFFFAOYSA-N

> <FORMULA>
C19H27FO

> <MOLECULAR_WEIGHT>
290.422

> <EXACT_MASS>
290.204593652

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
33.222770712408504

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
13-fluoro-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-one

> <ALOGPS_LOGP>
4.76

> <JCHEM_LOGP>
4.768449435666667

> <ALOGPS_LOGS>
-5.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.482288950682754

> <JCHEM_PKA_STRONGEST_BASIC>
-8.184125384914678

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
82.78949999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.61e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
13-fluoro-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-one

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0252321
     RDKit          3D
Fluasterone
 48 51  0  0  0  0  0  0  0  0999 V2000
   -3.4714    0.7686    1.6549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4672   -0.0084    0.7922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3062   -0.3465    1.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1612   -0.9788    0.9393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0507   -0.4388   -0.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6451    0.8411   -0.7280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0611    2.0628   -0.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2359    1.8528    0.5924 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9931    0.7930    0.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2980    0.6891    1.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1913   -0.3805    0.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3471   -1.6304    0.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2892   -1.5023   -0.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5557   -0.2043   -0.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6701    0.3294   -2.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1161    0.8141   -0.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9239    0.2807   -1.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3904   -1.0912   -1.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7035   -2.0294   -1.9117 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1688   -1.2063    0.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5264   -2.1670    0.9368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6065    1.8050    1.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1420    0.8547    2.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4712    0.2958    1.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9866    0.5947    2.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6566   -1.0624    2.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7531   -0.7965    1.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2805   -2.0763    0.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2428   -1.1831   -1.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6198    0.9622   -1.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0635    2.8637   -0.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7485    2.4817    0.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5981    2.5849    1.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8246    1.6598    1.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9981    0.5037    2.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6293   -0.0560   -0.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9551   -0.6002    1.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9789   -2.5032    0.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9116   -1.8339    1.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7377   -1.7813   -1.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5464   -2.3327   -0.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8764   -0.1031   -2.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6025    1.4330   -2.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6328    0.0122   -2.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4671    1.8675   -0.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2937    0.2784   -2.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8069    0.9049   -1.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4757   -1.2210   -1.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  6 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 16  2  1  0
 20  2  1  0
 14  5  1  0
 14  9  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
 10 34  1  0
 10 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 15 42  1  0
 15 43  1  0
 15 44  1  0
 16 45  1  0
 17 46  1  0
 17 47  1  0
 18 48  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       8.487  -0.949   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.010   0.499   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.003  -0.678   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.519  -0.407   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.042   1.041   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.049   2.218   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.533   1.947   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.541   3.125   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.025   2.854   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.502   1.405   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.494   0.228   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.971  -1.221   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.455  -1.492   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.462  -0.314   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.986   1.134   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.770   2.079   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.495   1.215   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.923  -0.264   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.978  -1.480   0.000  0.00  0.00           O+0
HETATM   20  F   UNK     0       1.047   1.738   0.000  0.00  0.00           F+0
HETATM   21  C   UNK     0       3.791  -1.700   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7   11                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    2    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10    2   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   18   21                                             
CONECT   15   14   10   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   20                                                  
CONECT   18   17   14   19                                                  
CONECT   19   18                                                            
CONECT   20   17                                                            
CONECT   21   14                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   48    0
END

COMPND    HMDB0252321
HETATM    1  C1  UNL     1      -3.471   0.769   1.655  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.467  -0.008   0.792  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.306  -0.347   1.675  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.161  -0.979   0.939  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.051  -0.439  -0.440  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.645   0.841  -0.728  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.061   2.063  -0.090  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.236   1.853   0.592  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.993   0.793   0.323  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.298   0.689   1.085  1.00  0.00           C  
HETATM   11  C11 UNL     1       4.191  -0.381   0.553  1.00  0.00           C  
HETATM   12  C12 UNL     1       3.347  -1.630   0.414  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.289  -1.502  -0.623  1.00  0.00           C  
HETATM   14  C14 UNL     1       1.556  -0.204  -0.659  1.00  0.00           C  
HETATM   15  C15 UNL     1       1.670   0.329  -2.093  1.00  0.00           C  
HETATM   16  C16 UNL     1      -2.116   0.814  -0.392  1.00  0.00           C  
HETATM   17  C17 UNL     1      -2.924   0.281  -1.574  1.00  0.00           C  
HETATM   18  C18 UNL     1      -3.390  -1.091  -1.187  1.00  0.00           C  
HETATM   19  F1  UNL     1      -2.704  -2.029  -1.912  1.00  0.00           F  
HETATM   20  C19 UNL     1      -3.169  -1.206   0.277  1.00  0.00           C  
HETATM   21  O1  UNL     1      -3.526  -2.167   0.937  1.00  0.00           O  
HETATM   22  H1  UNL     1      -3.606   1.805   1.265  1.00  0.00           H  
HETATM   23  H2  UNL     1      -3.142   0.855   2.695  1.00  0.00           H  
HETATM   24  H3  UNL     1      -4.471   0.296   1.635  1.00  0.00           H  
HETATM   25  H4  UNL     1      -0.987   0.595   2.182  1.00  0.00           H  
HETATM   26  H5  UNL     1      -1.657  -1.062   2.448  1.00  0.00           H  
HETATM   27  H6  UNL     1       0.753  -0.797   1.543  1.00  0.00           H  
HETATM   28  H7  UNL     1      -0.281  -2.076   0.879  1.00  0.00           H  
HETATM   29  H8  UNL     1      -0.243  -1.183  -1.191  1.00  0.00           H  
HETATM   30  H9  UNL     1      -0.620   0.962  -1.855  1.00  0.00           H  
HETATM   31  H10 UNL     1       0.064   2.864  -0.877  1.00  0.00           H  
HETATM   32  H11 UNL     1      -0.749   2.482   0.707  1.00  0.00           H  
HETATM   33  H12 UNL     1       1.598   2.585   1.348  1.00  0.00           H  
HETATM   34  H13 UNL     1       3.825   1.660   1.062  1.00  0.00           H  
HETATM   35  H14 UNL     1       2.998   0.504   2.137  1.00  0.00           H  
HETATM   36  H15 UNL     1       4.629  -0.056  -0.400  1.00  0.00           H  
HETATM   37  H16 UNL     1       4.955  -0.600   1.321  1.00  0.00           H  
HETATM   38  H17 UNL     1       3.979  -2.503   0.161  1.00  0.00           H  
HETATM   39  H18 UNL     1       2.912  -1.834   1.413  1.00  0.00           H  
HETATM   40  H19 UNL     1       2.738  -1.781  -1.618  1.00  0.00           H  
HETATM   41  H20 UNL     1       1.546  -2.333  -0.430  1.00  0.00           H  
HETATM   42  H21 UNL     1       0.876  -0.103  -2.736  1.00  0.00           H  
HETATM   43  H22 UNL     1       1.603   1.433  -2.026  1.00  0.00           H  
HETATM   44  H23 UNL     1       2.633   0.012  -2.549  1.00  0.00           H  
HETATM   45  H24 UNL     1      -2.467   1.868  -0.253  1.00  0.00           H  
HETATM   46  H25 UNL     1      -2.294   0.278  -2.482  1.00  0.00           H  
HETATM   47  H26 UNL     1      -3.807   0.905  -1.790  1.00  0.00           H  
HETATM   48  H27 UNL     1      -4.476  -1.221  -1.446  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3   16   20
CONECT    3    4   25   26
CONECT    4    5   27   28
CONECT    5    6   14   29
CONECT    6    7   16   30
CONECT    7    8   31   32
CONECT    8    9    9   33
CONECT    9   10   14
CONECT   10   11   34   35
CONECT   11   12   36   37
CONECT   12   13   38   39
CONECT   13   14   40   41
CONECT   14   15
CONECT   15   42   43   44
CONECT   16   17   45
CONECT   17   18   46   47
CONECT   18   19   20   48
CONECT   20   21   21
END

HMDB0252321
     RDKit          3D
Fluasterone
 48 51  0  0  0  0  0  0  0  0999 V2000
   -3.4714    0.7686    1.6549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4672   -0.0084    0.7922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3062   -0.3465    1.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1612   -0.9788    0.9393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0507   -0.4388   -0.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6451    0.8411   -0.7280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0611    2.0628   -0.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2359    1.8528    0.5924 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9931    0.7930    0.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2980    0.6891    1.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1913   -0.3805    0.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3471   -1.6304    0.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2892   -1.5023   -0.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5557   -0.2043   -0.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6701    0.3294   -2.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1161    0.8141   -0.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9239    0.2807   -1.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3904   -1.0912   -1.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7035   -2.0294   -1.9117 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1688   -1.2063    0.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5264   -2.1670    0.9368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6065    1.8050    1.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1420    0.8547    2.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4712    0.2958    1.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9866    0.5947    2.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6566   -1.0624    2.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7531   -0.7965    1.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2805   -2.0763    0.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2428   -1.1831   -1.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6198    0.9622   -1.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0635    2.8637   -0.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7485    2.4817    0.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5981    2.5849    1.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8246    1.6598    1.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9981    0.5037    2.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6293   -0.0560   -0.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9551   -0.6002    1.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9789   -2.5032    0.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9116   -1.8339    1.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7377   -1.7813   -1.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5464   -2.3327   -0.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8764   -0.1031   -2.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6025    1.4330   -2.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6328    0.0122   -2.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4671    1.8675   -0.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2937    0.2784   -2.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8069    0.9049   -1.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4757   -1.2210   -1.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  6 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 16  2  1  0
 20  2  1  0
 14  5  1  0
 14  9  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
 10 34  1  0
 10 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 15 42  1  0
 15 43  1  0
 15 44  1  0
 16 45  1  0
 17 46  1  0
 17 47  1  0
 18 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
16 alpha-Fluoro-5-androsten-17-one	MeSH
16-Fluoro-5-androsten-17-one	MeSH
8354 Compound	MeSH

Chemical Formula

C₁₉H₂₇FO

Average Molecular Weight

290.422

Monoisotopic Molecular Weight

290.204593652

IUPAC Name

13-fluoro-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-one

Traditional Name

13-fluoro-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-one

CAS Registry Number

Not Available

SMILES

CC12CCC3C(CC=C4CCCCC34C)C1CC(F)C2=O

InChI Identifier

InChI=1S/C19H27FO/c1-18-9-4-3-5-12(18)6-7-13-14(18)8-10-19(2)15(13)11-16(20)17(19)21/h6,13-16H,3-5,7-11H2,1-2H3

InChI Key

VHZXNQKVFDBFIK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as androstane steroids. These are steroids with a structure based on the 19-carbon androstane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Androstane steroids

Direct Parent

Androstane steroids

Alternative Parents

Substituents

Androstane-skeleton
16-halo-steroid
Oxosteroid
17-oxosteroid
Halo-steroid
Delta-5-steroid
Alpha-haloketone
Ketone
Alkyl fluoride
Organohalogen compound
Organofluoride
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Alkyl halide
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)

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	4.76	ALOGPS
logP	4.77	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	16.48	ChemAxon
pKa (Strongest Basic)	-8.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	82.79 m³·mol⁻¹	ChemAxon
Polarizability	33.22 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	207.276	30932474
DeepCCS	[M+Na]+	182.841	30932474
AllCCS	[M+H]+	173.5	32859911
AllCCS	[M+H-H2O]+	170.4	32859911
AllCCS	[M+NH4]+	176.5	32859911
AllCCS	[M+Na]+	177.4	32859911
AllCCS	[M-H]-	178.5	32859911
AllCCS	[M+Na-2H]-	178.5	32859911
AllCCS	[M+HCOO]-	178.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Fluasterone	CC12CCC3C(CC=C4CCCCC34C)C1CC(F)C2=O	2968.5	Standard polar	33892256
Fluasterone	CC12CCC3C(CC=C4CCCCC34C)C1CC(F)C2=O	2202.7	Standard non polar	33892256
Fluasterone	CC12CCC3C(CC=C4CCCCC34C)C1CC(F)C2=O	2184.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Fluasterone,1TMS,isomer #1	CC12CCCCC1=CCC1C2CCC2(C)C(O[Si](C)(C)C)=C(F)CC12	2335.1	Semi standard non polar	33892256
Fluasterone,1TMS,isomer #1	CC12CCCCC1=CCC1C2CCC2(C)C(O[Si](C)(C)C)=C(F)CC12	2227.3	Standard non polar	33892256
Fluasterone,1TMS,isomer #1	CC12CCCCC1=CCC1C2CCC2(C)C(O[Si](C)(C)C)=C(F)CC12	2716.6	Standard polar	33892256
Fluasterone,1TBDMS,isomer #1	CC12CCCCC1=CCC1C2CCC2(C)C(O[Si](C)(C)C(C)(C)C)=C(F)CC12	2589.1	Semi standard non polar	33892256
Fluasterone,1TBDMS,isomer #1	CC12CCCCC1=CCC1C2CCC2(C)C(O[Si](C)(C)C(C)(C)C)=C(F)CC12	2461.1	Standard non polar	33892256
Fluasterone,1TBDMS,isomer #1	CC12CCCCC1=CCC1C2CCC2(C)C(O[Si](C)(C)C(C)(C)C)=C(F)CC12	2868.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Fluasterone GC-MS (Non-derivatized) - 70eV, Positive	splash10-02ec-0190000000-526e46564f1c77abf0ba	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fluasterone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fluasterone 10V, Positive-QTOF	splash10-0006-0090000000-44bbf9ae6f83121f8f0e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fluasterone 20V, Positive-QTOF	splash10-014l-0950000000-8903457b78b912e3dfa3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fluasterone 40V, Positive-QTOF	splash10-0002-9640000000-62986c643548631fac33	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fluasterone 10V, Negative-QTOF	splash10-000i-0090000000-fad086df986aaa0153b1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fluasterone 20V, Negative-QTOF	splash10-000i-1090000000-b8e1088b6752fca6ce26	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fluasterone 40V, Negative-QTOF	splash10-000i-0190000000-a5a67ad26d1956641427	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

10657493

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Fluasterone

METLIN ID

Not Available

PubChem Compound

21906940

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 Fluasterone (HMDB0252321)

MOL for HMDB0252321 (Fluasterone)

3D MOL for HMDB0252321 (Fluasterone)

3D SDF for HMDB0252321 (Fluasterone)

3D-SDF for HMDB0252321 (Fluasterone)

PDB for HMDB0252321 (Fluasterone)

3D PDB for HMDB0252321 (Fluasterone)

SMILES for HMDB0252321 (Fluasterone)

INCHI for HMDB0252321 (Fluasterone)

Structure for HMDB0252321 (Fluasterone)

3D Structure for HMDB0252321 (Fluasterone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra