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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:14:02 UTC

Update Date

2021-09-26 23:04:52 UTC

HMDB ID

HMDB0252350

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Fluocortin butyl

Description

SCHEMBL25219 belongs to the class of organic compounds known as gluco/mineralocorticoids, progestogins and derivatives. These are steroids with a structure based on a hydroxylated prostane moiety. SCHEMBL25219 is an extremely weak basic (essentially neutral) compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Fluocortin butyl is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Fluocortin butyl 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


  Mrv1652306031606522D          

 32 35  0  0  0  0            999 V2000
   -5.5670    2.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0926    3.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0568    1.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4251    1.6135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8525    2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1381    2.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6708    0.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8638    0.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4236    2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3275    3.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9679    2.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0990    3.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4429    1.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4795    3.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2228    1.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5470    2.6071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7400    2.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1609    2.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9060    3.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2499    1.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5657    2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8019    1.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2802    2.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9947    2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6089    1.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1880    2.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4580    3.6618    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0298    1.1364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5048    0.4248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2802    1.2636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9947    3.3261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7091    2.0886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  6  1  0  0  0  0
 14  2  1  0  0  0  0
 14 10  1  0  0  0  0
 15  7  1  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17 10  1  0  0  0  0
 17 16  1  0  0  0  0
 18 11  2  0  0  0  0
 19 12  1  0  0  0  0
 19 18  1  0  0  0  0
 20 13  1  0  0  0  0
 21 14  1  0  0  0  0
 22 16  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 23  1  0  0  0  0
 25  3  1  0  0  0  0
 25  8  1  0  0  0  0
 25 18  1  0  0  0  0
 25 22  1  0  0  0  0
 26  4  1  0  0  0  0
 26 13  1  0  0  0  0
 26 17  1  0  0  0  0
 26 21  1  0  0  0  0
 27 19  1  0  0  0  0
 28 15  2  0  0  0  0
 29 20  1  0  0  0  0
 30 23  2  0  0  0  0
 31 24  2  0  0  0  0
 32  9  1  0  0  0  0
 32 24  1  0  0  0  0
M  END

HMDB0252350
     RDKit          3D
Fluocortin butyl
 67 70  0  0  0  0  0  0  0  0999 V2000
    8.5277    1.5741    0.7995 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9087    0.2129    0.9415 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4141    0.3503    1.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7282   -0.9924    1.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3258   -0.8472    1.2128 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5356   -0.2972    0.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0858    0.1142   -0.8167 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951   -0.1867    0.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6449   -0.5931    1.5066 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1842    0.3361   -0.6505 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9861   -0.6596   -1.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0502   -1.7154   -1.8831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3803   -1.3125   -1.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8025   -0.7593   -0.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2578   -0.6643    0.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9218   -2.0253    0.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1452   -1.8089    1.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7982   -1.8136    2.4215 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7291   -0.4714    0.7871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4515    0.0702    1.7480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0444    1.3583    1.5424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7344    1.8587    2.4812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8517    2.0505    0.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1341    1.4919   -0.6323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4735    0.1648   -0.5283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2398   -0.7084   -1.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0177    0.2120   -0.8765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4163    1.5753   -0.9030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8325    2.3788    0.1728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9406    1.6240   -0.9277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1924    0.6124   -0.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1099    1.0914    1.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4782    2.0576    1.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0128    2.2339    0.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6138    1.4523    0.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2445   -0.2004    1.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2513   -0.5151    0.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1982    0.9353    1.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9989    0.9581    0.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0977   -1.5251    2.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0288   -1.6286    0.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6525    1.2895   -1.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9661   -0.1044   -2.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5494   -2.5872   -2.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4680   -2.0865   -0.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7958   -1.3686   -2.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0833   -1.1454   -2.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1899   -2.3992   -1.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3678   -1.3891    0.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3725   -0.1720    1.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2112   -2.6345    0.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0653   -2.5550   -0.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8963   -2.6187    0.9586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6016   -0.4491    2.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3044    3.0141    0.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9975    2.0244   -1.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2687   -1.7660   -1.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7314   -0.6115   -2.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2992   -0.3792   -1.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8948   -0.2346   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7920    2.1184   -1.8099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6196    3.3114   -0.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6100    1.4936   -1.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6159    2.6513   -0.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8690    1.5626    1.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3981    0.2941    2.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9178    1.8789    1.4454 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  2  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 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 10  1  0
 31 14  1  0
 27 15  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
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
 10 42  1  0
 11 43  1  0
 12 44  1  0
 12 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 14 49  1  0
 15 50  1  0
 16 51  1  0
 16 52  1  0
 17 53  1  0
 20 54  1  0
 23 55  1  0
 24 56  1  0
 26 57  1  0
 26 58  1  0
 26 59  1  0
 27 60  1  0
 28 61  1  0
 29 62  1  0
 30 63  1  0
 30 64  1  0
 32 65  1  0
 32 66  1  0
 32 67  1  0
M  END


  Mrv1652306031606522D          

 32 35  0  0  0  0            999 V2000
   -5.5670    2.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0926    3.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0568    1.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4251    1.6135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8525    2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1381    2.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6708    0.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8638    0.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4236    2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3275    3.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9679    2.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0990    3.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4429    1.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4795    3.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2228    1.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5470    2.6071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7400    2.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1609    2.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9060    3.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2499    1.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5657    2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8019    1.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2802    2.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9947    2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6089    1.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1880    2.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4580    3.6618    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0298    1.1364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5048    0.4248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2802    1.2636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9947    3.3261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7091    2.0886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  6  1  0  0  0  0
 14  2  1  0  0  0  0
 14 10  1  0  0  0  0
 15  7  1  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17 10  1  0  0  0  0
 17 16  1  0  0  0  0
 18 11  2  0  0  0  0
 19 12  1  0  0  0  0
 19 18  1  0  0  0  0
 20 13  1  0  0  0  0
 21 14  1  0  0  0  0
 22 16  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 23  1  0  0  0  0
 25  3  1  0  0  0  0
 25  8  1  0  0  0  0
 25 18  1  0  0  0  0
 25 22  1  0  0  0  0
 26  4  1  0  0  0  0
 26 13  1  0  0  0  0
 26 17  1  0  0  0  0
 26 21  1  0  0  0  0
 27 19  1  0  0  0  0
 28 15  2  0  0  0  0
 29 20  1  0  0  0  0
 30 23  2  0  0  0  0
 31 24  2  0  0  0  0
 32  9  1  0  0  0  0
 32 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252350

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCOC(=O)C(=O)C1C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3C(O)CC12C

> <INCHI_IDENTIFIER>
InChI=1S/C26H35FO5/c1-5-6-9-32-24(31)23(30)21-14(2)10-17-16-12-19(27)18-11-15(28)7-8-25(18,3)22(16)20(29)13-26(17,21)4/h7-8,11,14,16-17,19-22,29H,5-6,9-10,12-13H2,1-4H3

> <INCHI_KEY>
XWTIDFOGTCVGQB-UHFFFAOYSA-N

> <FORMULA>
C26H35FO5

> <MOLECULAR_WEIGHT>
446.559

> <EXACT_MASS>
446.24685239

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
48.53491987194069

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
butyl 2-{8-fluoro-17-hydroxy-2,13,15-trimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-14-yl}-2-oxoacetate

> <ALOGPS_LOGP>
3.20

> <JCHEM_LOGP>
4.447683445666667

> <ALOGPS_LOGS>
-5.14

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.777119920012957

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.161766834622526

> <JCHEM_PKA_STRONGEST_BASIC>
-0.23281077946401563

> <JCHEM_POLAR_SURFACE_AREA>
80.67

> <JCHEM_REFRACTIVITY>
120.20069999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.21e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butyl {8-fluoro-17-hydroxy-2,13,15-trimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-14-yl}(oxo)acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252350
     RDKit          3D
Fluocortin butyl
 67 70  0  0  0  0  0  0  0  0999 V2000
    8.5277    1.5741    0.7995 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9087    0.2129    0.9415 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4141    0.3503    1.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7282   -0.9924    1.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3258   -0.8472    1.2128 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5356   -0.2972    0.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0858    0.1142   -0.8167 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951   -0.1867    0.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6449   -0.5931    1.5066 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1842    0.3361   -0.6505 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9861   -0.6596   -1.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0502   -1.7154   -1.8831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3803   -1.3125   -1.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8025   -0.7593   -0.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2578   -0.6643    0.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9218   -2.0253    0.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1452   -1.8089    1.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7982   -1.8136    2.4215 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7291   -0.4714    0.7871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4515    0.0702    1.7480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0444    1.3583    1.5424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7344    1.8587    2.4812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8517    2.0505    0.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1341    1.4919   -0.6323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4735    0.1648   -0.5283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2398   -0.7084   -1.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0177    0.2120   -0.8765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4163    1.5753   -0.9030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8325    2.3788    0.1728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9406    1.6240   -0.9277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1924    0.6124   -0.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1099    1.0914    1.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4782    2.0576    1.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0128    2.2339    0.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6138    1.4523    0.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2445   -0.2004    1.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2513   -0.5151    0.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1982    0.9353    1.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9989    0.9581    0.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0977   -1.5251    2.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0288   -1.6286    0.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6525    1.2895   -1.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9661   -0.1044   -2.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5494   -2.5872   -2.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4680   -2.0865   -0.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7958   -1.3686   -2.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0833   -1.1454   -2.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1899   -2.3992   -1.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3678   -1.3891    0.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3725   -0.1720    1.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2112   -2.6345    0.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0653   -2.5550   -0.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8963   -2.6187    0.9586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6016   -0.4491    2.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3044    3.0141    0.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9975    2.0244   -1.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2687   -1.7660   -1.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7314   -0.6115   -2.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2992   -0.3792   -1.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8948   -0.2346   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7920    2.1184   -1.8099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6196    3.3114   -0.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6100    1.4936   -1.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6159    2.6513   -0.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8690    1.5626    1.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3981    0.2941    2.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9178    1.8789    1.4454 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  2  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 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 10  1  0
 31 14  1  0
 27 15  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
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
 10 42  1  0
 11 43  1  0
 12 44  1  0
 12 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 14 49  1  0
 15 50  1  0
 16 51  1  0
 16 52  1  0
 17 53  1  0
 20 54  1  0
 23 55  1  0
 24 56  1  0
 26 57  1  0
 26 58  1  0
 26 59  1  0
 27 60  1  0
 28 61  1  0
 29 62  1  0
 30 63  1  0
 30 64  1  0
 32 65  1  0
 32 66  1  0
 32 67  1  0
M  END

HEADER    PROTEIN                                 03-JUN-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-JUN-16         0                                  
HETATM    1  C   UNK     0     -10.392   3.899   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.039   7.231   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.839   1.937   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.794   3.012   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.058   4.669   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.724   3.899   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.852   1.297   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.346   1.617   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.391   4.669   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.611   6.521   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.407   3.906   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.918   6.011   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.827   2.578   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.895   6.200   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.883   2.442   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.888   4.867   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.381   5.187   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.900   4.226   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.424   5.691   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.333   2.258   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.056   4.669   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.364   3.402   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.390   3.899   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.723   4.669   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.870   3.082   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.351   4.042   0.000  0.00  0.00           C+0
HETATM   27  F   UNK     0       6.455   6.835   0.000  0.00  0.00           F+0
HETATM   28  O   UNK     0       9.389   2.121   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       2.809   0.793   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -2.390   2.359   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -3.723   6.209   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -5.057   3.899   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2   14                                                            
CONECT    3   25                                                            
CONECT    4   26                                                            
CONECT    5    1    6                                                       
CONECT    6    5    9                                                       
CONECT    7    8   15                                                       
CONECT    8    7   25                                                       
CONECT    9    6   32                                                       
CONECT   10   14   17                                                       
CONECT   11   15   18                                                       
CONECT   12   16   19                                                       
CONECT   13   20   26                                                       
CONECT   14    2   10   21                                                  
CONECT   15    7   11   28                                                  
CONECT   16   12   17   22                                                  
CONECT   17   10   16   26                                                  
CONECT   18   11   19   25                                                  
CONECT   19   12   18   27                                                  
CONECT   20   13   22   29                                                  
CONECT   21   14   23   26                                                  
CONECT   22   16   20   25                                                  
CONECT   23   21   24   30                                                  
CONECT   24   23   31   32                                                  
CONECT   25    3    8   18   22                                             
CONECT   26    4   13   17   21                                             
CONECT   27   19                                                            
CONECT   28   15                                                            
CONECT   29   20                                                            
CONECT   30   23                                                            
CONECT   31   24                                                            
CONECT   32    9   24                                                       
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    HMDB0252350
HETATM    1  C1  UNL     1       8.528   1.574   0.799  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.909   0.213   0.942  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.414   0.350   1.008  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.728  -0.992   1.152  1.00  0.00           C  
HETATM    5  O1  UNL     1       4.326  -0.847   1.213  1.00  0.00           O  
HETATM    6  C5  UNL     1       3.536  -0.297   0.229  1.00  0.00           C  
HETATM    7  O2  UNL     1       4.086   0.114  -0.817  1.00  0.00           O  
HETATM    8  C6  UNL     1       2.095  -0.187   0.378  1.00  0.00           C  
HETATM    9  O3  UNL     1       1.645  -0.593   1.507  1.00  0.00           O  
HETATM   10  C7  UNL     1       1.184   0.336  -0.650  1.00  0.00           C  
HETATM   11  C8  UNL     1       0.986  -0.660  -1.745  1.00  0.00           C  
HETATM   12  C9  UNL     1       2.050  -1.715  -1.883  1.00  0.00           C  
HETATM   13  C10 UNL     1      -0.380  -1.313  -1.498  1.00  0.00           C  
HETATM   14  C11 UNL     1      -0.803  -0.759  -0.160  1.00  0.00           C  
HETATM   15  C12 UNL     1      -2.258  -0.664   0.079  1.00  0.00           C  
HETATM   16  C13 UNL     1      -2.922  -2.025   0.234  1.00  0.00           C  
HETATM   17  C14 UNL     1      -4.145  -1.809   1.068  1.00  0.00           C  
HETATM   18  F1  UNL     1      -3.798  -1.814   2.422  1.00  0.00           F  
HETATM   19  C15 UNL     1      -4.729  -0.471   0.787  1.00  0.00           C  
HETATM   20  C16 UNL     1      -5.451   0.070   1.748  1.00  0.00           C  
HETATM   21  C17 UNL     1      -6.044   1.358   1.542  1.00  0.00           C  
HETATM   22  O4  UNL     1      -6.734   1.859   2.481  1.00  0.00           O  
HETATM   23  C18 UNL     1      -5.852   2.051   0.298  1.00  0.00           C  
HETATM   24  C19 UNL     1      -5.134   1.492  -0.632  1.00  0.00           C  
HETATM   25  C20 UNL     1      -4.473   0.165  -0.528  1.00  0.00           C  
HETATM   26  C21 UNL     1      -5.240  -0.708  -1.540  1.00  0.00           C  
HETATM   27  C22 UNL     1      -3.018   0.212  -0.876  1.00  0.00           C  
HETATM   28  C23 UNL     1      -2.416   1.575  -0.903  1.00  0.00           C  
HETATM   29  O5  UNL     1      -2.832   2.379   0.173  1.00  0.00           O  
HETATM   30  C24 UNL     1      -0.941   1.624  -0.928  1.00  0.00           C  
HETATM   31  C25 UNL     1      -0.192   0.612  -0.124  1.00  0.00           C  
HETATM   32  C26 UNL     1      -0.110   1.091   1.292  1.00  0.00           C  
HETATM   33  H1  UNL     1       8.478   2.058   1.806  1.00  0.00           H  
HETATM   34  H2  UNL     1       8.013   2.234   0.096  1.00  0.00           H  
HETATM   35  H3  UNL     1       9.614   1.452   0.558  1.00  0.00           H  
HETATM   36  H4  UNL     1       8.245  -0.200   1.932  1.00  0.00           H  
HETATM   37  H5  UNL     1       8.251  -0.515   0.188  1.00  0.00           H  
HETATM   38  H6  UNL     1       6.198   0.935   1.950  1.00  0.00           H  
HETATM   39  H7  UNL     1       5.999   0.958   0.192  1.00  0.00           H  
HETATM   40  H8  UNL     1       6.098  -1.525   2.049  1.00  0.00           H  
HETATM   41  H9  UNL     1       6.029  -1.629   0.268  1.00  0.00           H  
HETATM   42  H10 UNL     1       1.652   1.290  -1.053  1.00  0.00           H  
HETATM   43  H11 UNL     1       0.966  -0.104  -2.714  1.00  0.00           H  
HETATM   44  H12 UNL     1       1.549  -2.587  -2.441  1.00  0.00           H  
HETATM   45  H13 UNL     1       2.468  -2.087  -0.945  1.00  0.00           H  
HETATM   46  H14 UNL     1       2.796  -1.369  -2.628  1.00  0.00           H  
HETATM   47  H15 UNL     1      -1.083  -1.145  -2.307  1.00  0.00           H  
HETATM   48  H16 UNL     1      -0.190  -2.399  -1.413  1.00  0.00           H  
HETATM   49  H17 UNL     1      -0.368  -1.389   0.642  1.00  0.00           H  
HETATM   50  H18 UNL     1      -2.373  -0.172   1.092  1.00  0.00           H  
HETATM   51  H19 UNL     1      -2.211  -2.635   0.846  1.00  0.00           H  
HETATM   52  H20 UNL     1      -3.065  -2.555  -0.704  1.00  0.00           H  
HETATM   53  H21 UNL     1      -4.896  -2.619   0.959  1.00  0.00           H  
HETATM   54  H22 UNL     1      -5.602  -0.449   2.693  1.00  0.00           H  
HETATM   55  H23 UNL     1      -6.304   3.014   0.164  1.00  0.00           H  
HETATM   56  H24 UNL     1      -4.998   2.024  -1.564  1.00  0.00           H  
HETATM   57  H25 UNL     1      -5.269  -1.766  -1.210  1.00  0.00           H  
HETATM   58  H26 UNL     1      -4.731  -0.611  -2.508  1.00  0.00           H  
HETATM   59  H27 UNL     1      -6.299  -0.379  -1.569  1.00  0.00           H  
HETATM   60  H28 UNL     1      -2.895  -0.235  -1.891  1.00  0.00           H  
HETATM   61  H29 UNL     1      -2.792   2.118  -1.810  1.00  0.00           H  
HETATM   62  H30 UNL     1      -2.620   3.311  -0.050  1.00  0.00           H  
HETATM   63  H31 UNL     1      -0.610   1.494  -2.000  1.00  0.00           H  
HETATM   64  H32 UNL     1      -0.616   2.651  -0.659  1.00  0.00           H  
HETATM   65  H33 UNL     1       0.869   1.563   1.507  1.00  0.00           H  
HETATM   66  H34 UNL     1      -0.398   0.294   2.013  1.00  0.00           H  
HETATM   67  H35 UNL     1      -0.918   1.879   1.445  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3   36   37
CONECT    3    4   38   39
CONECT    4    5   40   41
CONECT    5    6
CONECT    6    7    7    8
CONECT    8    9    9   10
CONECT   10   11   31   42
CONECT   11   12   13   43
CONECT   12   44   45   46
CONECT   13   14   47   48
CONECT   14   15   31   49
CONECT   15   16   27   50
CONECT   16   17   51   52
CONECT   17   18   19   53
CONECT   19   20   20   25
CONECT   20   21   54
CONECT   21   22   22   23
CONECT   23   24   24   55
CONECT   24   25   56
CONECT   25   26   27
CONECT   26   57   58   59
CONECT   27   28   60
CONECT   28   29   30   61
CONECT   29   62
CONECT   30   31   63   64
CONECT   31   32
CONECT   32   65   66   67
END

HMDB0252350
     RDKit          3D
Fluocortin butyl
 67 70  0  0  0  0  0  0  0  0999 V2000
    8.5277    1.5741    0.7995 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9087    0.2129    0.9415 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4141    0.3503    1.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7282   -0.9924    1.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3258   -0.8472    1.2128 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5356   -0.2972    0.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0858    0.1142   -0.8167 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951   -0.1867    0.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6449   -0.5931    1.5066 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1842    0.3361   -0.6505 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9861   -0.6596   -1.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0502   -1.7154   -1.8831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3803   -1.3125   -1.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8025   -0.7593   -0.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2578   -0.6643    0.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9218   -2.0253    0.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1452   -1.8089    1.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7982   -1.8136    2.4215 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7291   -0.4714    0.7871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4515    0.0702    1.7480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0444    1.3583    1.5424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7344    1.8587    2.4812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8517    2.0505    0.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1341    1.4919   -0.6323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4735    0.1648   -0.5283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2398   -0.7084   -1.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0177    0.2120   -0.8765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4163    1.5753   -0.9030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8325    2.3788    0.1728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9406    1.6240   -0.9277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1924    0.6124   -0.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1099    1.0914    1.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4782    2.0576    1.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0128    2.2339    0.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6138    1.4523    0.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2445   -0.2004    1.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2513   -0.5151    0.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1982    0.9353    1.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9989    0.9581    0.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0977   -1.5251    2.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0288   -1.6286    0.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6525    1.2895   -1.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9661   -0.1044   -2.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5494   -2.5872   -2.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4680   -2.0865   -0.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7958   -1.3686   -2.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0833   -1.1454   -2.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1899   -2.3992   -1.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3678   -1.3891    0.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3725   -0.1720    1.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2112   -2.6345    0.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0653   -2.5550   -0.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8963   -2.6187    0.9586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6016   -0.4491    2.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3044    3.0141    0.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9975    2.0244   -1.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2687   -1.7660   -1.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7314   -0.6115   -2.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2992   -0.3792   -1.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8948   -0.2346   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7920    2.1184   -1.8099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6196    3.3114   -0.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6100    1.4936   -1.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6159    2.6513   -0.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8690    1.5626    1.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3981    0.2941    2.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9178    1.8789    1.4454 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  2  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 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 10  1  0
 31 14  1  0
 27 15  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
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
 10 42  1  0
 11 43  1  0
 12 44  1  0
 12 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 14 49  1  0
 15 50  1  0
 16 51  1  0
 16 52  1  0
 17 53  1  0
 20 54  1  0
 23 55  1  0
 24 56  1  0
 26 57  1  0
 26 58  1  0
 26 59  1  0
 27 60  1  0
 28 61  1  0
 29 62  1  0
 30 63  1  0
 30 64  1  0
 32 65  1  0
 32 66  1  0
 32 67  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₆H₃₅FO₅

Average Molecular Weight

446.559

Monoisotopic Molecular Weight

446.24685239

IUPAC Name

butyl 2-{8-fluoro-17-hydroxy-2,13,15-trimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-14-yl}-2-oxoacetate

Traditional Name

butyl {8-fluoro-17-hydroxy-2,13,15-trimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-14-yl}(oxo)acetate

CAS Registry Number

Not Available

SMILES

CCCCOC(=O)C(=O)C1C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3C(O)CC12C

InChI Identifier

InChI=1S/C26H35FO5/c1-5-6-9-32-24(31)23(30)21-14(2)10-17-16-12-19(27)18-11-15(28)7-8-25(18,3)22(16)20(29)13-26(17,21)4/h7-8,11,14,16-17,19-22,29H,5-6,9-10,12-13H2,1-4H3

InChI Key

XWTIDFOGTCVGQB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as gluco/mineralocorticoids, progestogins and derivatives. These are steroids with a structure based on a hydroxylated prostane moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Pregnane steroids

Direct Parent

Gluco/mineralocorticoids, progestogins and derivatives

Alternative Parents

Substituents

Progestogin-skeleton
20-oxosteroid
3-oxo-delta-1,4-steroid
3-oxosteroid
6-halo-steroid
Halo-steroid
Hydroxysteroid
Oxosteroid
11-hydroxysteroid
Delta-1,4-steroid
Alpha-keto acid
Keto acid
Cyclic alcohol
Cyclic ketone
Ketone
Secondary alcohol
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Carbonyl group
Organooxygen compound
Organic oxide
Alkyl halide
Alkyl fluoride
Organohalogen compound
Organofluoride
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	3.2	ALOGPS
logP	4.45	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	15.16	ChemAxon
pKa (Strongest Basic)	-0.23	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	80.67 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	120.2 m³·mol⁻¹	ChemAxon
Polarizability	48.53 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]-	244.124	30932474
DeepCCS	[M+Na]+	219.887	30932474
AllCCS	[M+H]+	208.2	32859911
AllCCS	[M+H-H2O]+	206.2	32859911
AllCCS	[M+NH4]+	210.0	32859911
AllCCS	[M+Na]+	210.5	32859911
AllCCS	[M-H]-	204.7	32859911
AllCCS	[M+Na-2H]-	206.2	32859911
AllCCS	[M+HCOO]-	207.9	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	17.2412 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	0.86 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3283.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	291.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	230.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	183.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	192.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	754.8 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	747.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	84.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1431.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	617.0 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1838.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	444.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	497.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	219.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	329.9 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Fluocortin butyl	CCCCOC(=O)C(=O)C1C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3C(O)CC12C	4395.5	Standard polar	33892256
Fluocortin butyl	CCCCOC(=O)C(=O)C1C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3C(O)CC12C	3086.1	Standard non polar	33892256
Fluocortin butyl	CCCCOC(=O)C(=O)C1C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3C(O)CC12C	3211.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Fluocortin butyl,2TMS,isomer #1	CCCCOC(=O)C(O[Si](C)(C)C)=C1C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3C(O[Si](C)(C)C)CC12C	3334.2	Semi standard non polar	33892256
Fluocortin butyl,2TMS,isomer #1	CCCCOC(=O)C(O[Si](C)(C)C)=C1C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3C(O[Si](C)(C)C)CC12C	3342.6	Standard non polar	33892256
Fluocortin butyl,2TMS,isomer #1	CCCCOC(=O)C(O[Si](C)(C)C)=C1C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3C(O[Si](C)(C)C)CC12C	3816.8	Standard polar	33892256
Fluocortin butyl,2TBDMS,isomer #1	CCCCOC(=O)C(O[Si](C)(C)C(C)(C)C)=C1C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3C(O[Si](C)(C)C(C)(C)C)CC12C	3802.9	Semi standard non polar	33892256
Fluocortin butyl,2TBDMS,isomer #1	CCCCOC(=O)C(O[Si](C)(C)C(C)(C)C)=C1C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3C(O[Si](C)(C)C(C)(C)C)CC12C	3802.0	Standard non polar	33892256
Fluocortin butyl,2TBDMS,isomer #1	CCCCOC(=O)C(O[Si](C)(C)C(C)(C)C)=C1C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3C(O[Si](C)(C)C(C)(C)C)CC12C	3999.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Fluocortin butyl GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ar9-6985400000-1d61ee68bf12f32816a4	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fluocortin butyl GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fluocortin butyl GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fluocortin butyl GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fluocortin butyl GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fluocortin butyl GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	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 - Fluocortin butyl 10V, Positive-QTOF	splash10-002b-2027900000-0f9fc99071ff77e7539c	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fluocortin butyl 20V, Positive-QTOF	splash10-0a4i-9117400000-d28bb3323091d10a3d4d	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fluocortin butyl 40V, Positive-QTOF	splash10-0a6r-9834100000-80ff8504b82681181cc9	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fluocortin butyl 10V, Negative-QTOF	splash10-006t-4008900000-9879ab25b912cd2d1b49	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fluocortin butyl 20V, Negative-QTOF	splash10-00di-3009100000-d0cd939245747e43dcdb	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fluocortin butyl 40V, Negative-QTOF	splash10-06dl-4109000000-804230593c9ce3217af0	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fluocortin butyl 10V, Positive-QTOF	splash10-025a-0009100000-3aed7b2c97609fc814bc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fluocortin butyl 20V, Positive-QTOF	splash10-0592-1009200000-1778d7e845451d562fd2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fluocortin butyl 40V, Positive-QTOF	splash10-0690-9837000000-63d5500d62aafc5bc174	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fluocortin butyl 10V, Negative-QTOF	splash10-0002-0016900000-c303207c6b3927311adf	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fluocortin butyl 20V, Negative-QTOF	splash10-0005-0009100000-0940ee4c6ca06836df24	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fluocortin butyl 40V, Negative-QTOF	splash10-00kf-5009000000-d34e95607aa764d56548	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21872759

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 Fluocortin butyl (HMDB0252350)

MOL for HMDB0252350 (Fluocortin butyl)

3D MOL for HMDB0252350 (Fluocortin butyl)

3D SDF for HMDB0252350 (Fluocortin butyl)

3D-SDF for HMDB0252350 (Fluocortin butyl)

PDB for HMDB0252350 (Fluocortin butyl)

3D PDB for HMDB0252350 (Fluocortin butyl)

SMILES for HMDB0252350 (Fluocortin butyl)

INCHI for HMDB0252350 (Fluocortin butyl)

Structure for HMDB0252350 (Fluocortin butyl)

3D Structure for HMDB0252350 (Fluocortin butyl)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra