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

2021-09-11 10:14:10 UTC

Update Date

2021-09-26 23:04:52 UTC

HMDB ID

HMDB0252352

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Fluocortolone caproate

Description

Fluocortolone caproate 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. Based on a literature review very few articles have been published on Fluocortolone caproate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Fluocortolone caproate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Fluocortolone caproate 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

  Mrv1652309112112142D          

 34 37  0  0  0  0            999 V2000
    7.6405   -2.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3550   -2.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0694   -2.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7839   -2.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4984   -2.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2128   -2.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2128   -1.7052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9273   -2.9427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6418   -2.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3563   -2.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3563   -3.7677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0707   -2.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1570   -1.7097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9639   -1.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3764   -2.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8244   -2.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0793   -3.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8863   -3.8219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4383   -3.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1834   -2.4242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7354   -1.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5424   -1.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7974   -2.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6043   -2.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8593   -3.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6662   -3.8949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3072   -4.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5003   -4.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2453   -3.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6933   -3.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0944   -1.3695    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.1413   -4.6065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2113   -3.4178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5439   -1.1577    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  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 19 29  1  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  0  0  0  0
 22 31  1  0  0  0  0
 18 32  1  0  0  0  0
 16 33  1  0  0  0  0
 13 34  1  0  0  0  0
M  END

HMDB0252352
     RDKit          3D
Fluocortolone caproate
 73 76  0  0  0  0  0  0  0  0999 V2000
    7.5138    2.0997   -0.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7052    2.1669    0.8700 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2190    0.8380    1.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3377    0.1360    0.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1216    0.9296    0.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2944    0.1659   -0.9652 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7312   -0.9548   -1.3412 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1100    0.6563   -1.4536 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3360   -0.0646   -2.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7349   -1.2891   -1.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2276   -2.0359   -2.6981 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6683   -1.6958   -0.4264 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1055   -3.1206   -0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7232   -4.0761   -1.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3697   -2.8820   -0.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6207   -1.6824    0.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8056   -0.8581    0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0936   -0.5872   -1.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4892   -0.0256   -1.6330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3344   -1.0526   -1.9893 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9707    0.5911   -0.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2236    0.4999    0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7350    1.0783    1.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9227    1.0041    1.6060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7574    1.7732    2.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5214    1.8504    1.6920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9649    1.2816    0.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3895    2.4727   -0.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8441    0.3359    0.8967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5426    0.9838    1.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5614    2.3657    1.2971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4089    0.5084    0.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3077   -0.9553    0.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2631   -1.1163    1.8771 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5782    2.4206   -0.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1313    2.7828   -1.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5882    1.0697   -0.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3401    2.5991    1.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8905    2.8956    0.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6330    0.9978    2.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1151    0.1996    1.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0406   -0.8637    0.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8914   -0.0634   -0.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3481    1.8990   -0.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4588    1.0335    0.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5665    0.5912   -2.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9959   -0.4279   -3.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6651   -1.7545    0.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2734   -3.4436    0.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1000   -4.2990   -2.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0304   -4.9881   -0.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6837   -3.6144   -1.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9320   -3.7715   -0.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6285   -2.8273   -1.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8155   -2.1059    1.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6987   -1.5007    0.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3995    0.1135   -1.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0535   -1.5168   -2.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4867    0.6916   -2.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8734   -0.0454   -0.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0498    2.2485    3.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8284    2.3929    2.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3631    3.3903    0.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1014    2.7337   -1.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4548    2.2172   -0.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2217   -0.0776    1.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1554    0.6425    2.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6382    2.6975    1.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4974    0.8919   -0.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5166    0.9730    0.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8055   -0.2199    2.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9459   -1.9628    1.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6294   -1.3400    2.5104 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  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 33 12  1  0
 33 16  1  0
 29 17  1  0
 27 21  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  2 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  5 44  1  0
  5 45  1  0
  9 46  1  0
  9 47  1  0
 12 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  0
 15 54  1  0
 16 55  1  0
 17 56  1  0
 18 57  1  0
 18 58  1  0
 19 59  1  0
 22 60  1  0
 25 61  1  0
 26 62  1  0
 28 63  1  0
 28 64  1  0
 28 65  1  0
 29 66  1  0
 30 67  1  0
 31 68  1  0
 32 69  1  0
 32 70  1  0
 34 71  1  0
 34 72  1  0
 34 73  1  0
M  END

  Mrv1652309112112142D          

 34 37  0  0  0  0            999 V2000
    7.6405   -2.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3550   -2.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0694   -2.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7839   -2.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4984   -2.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2128   -2.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2128   -1.7052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9273   -2.9427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6418   -2.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3563   -2.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3563   -3.7677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0707   -2.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1570   -1.7097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9639   -1.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3764   -2.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8244   -2.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0793   -3.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8863   -3.8219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4383   -3.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1834   -2.4242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7354   -1.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5424   -1.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7974   -2.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6043   -2.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8593   -3.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6662   -3.8949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3072   -4.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5003   -4.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2453   -3.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6933   -3.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0944   -1.3695    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.1413   -4.6065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2113   -3.4178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5439   -1.1577    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  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 19 29  1  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  0  0  0  0
 22 31  1  0  0  0  0
 18 32  1  0  0  0  0
 16 33  1  0  0  0  0
 13 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252352

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C28H39FO5/c1-5-6-7-8-24(33)34-15-23(32)25-16(2)11-19-18-13-21(29)20-12-17(30)9-10-27(20,3)26(18)22(31)14-28(19,25)4/h9-10,12,16,18-19,21-22,25-26,31H,5-8,11,13-15H2,1-4H3

> <INCHI_KEY>
WHZRCUIISKRTJL-UHFFFAOYSA-N

> <FORMULA>
C28H39FO5

> <MOLECULAR_WEIGHT>
474.613

> <EXACT_MASS>
474.278152519

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
52.81687303994722

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
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-oxoethyl hexanoate

> <ALOGPS_LOGP>
3.67

> <JCHEM_LOGP>
4.443082103000001

> <ALOGPS_LOGS>
-5.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.159403300649828

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.157391640145033

> <JCHEM_PKA_STRONGEST_BASIC>
-0.23280727124591716

> <JCHEM_POLAR_SURFACE_AREA>
80.67

> <JCHEM_REFRACTIVITY>
129.0467

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.70e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
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-oxoethyl hexanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252352
     RDKit          3D
Fluocortolone caproate
 73 76  0  0  0  0  0  0  0  0999 V2000
    7.5138    2.0997   -0.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7052    2.1669    0.8700 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2190    0.8380    1.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3377    0.1360    0.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1216    0.9296    0.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2944    0.1659   -0.9652 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7312   -0.9548   -1.3412 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1100    0.6563   -1.4536 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3360   -0.0646   -2.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7349   -1.2891   -1.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2276   -2.0359   -2.6981 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6683   -1.6958   -0.4264 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1055   -3.1206   -0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7232   -4.0761   -1.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3697   -2.8820   -0.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6207   -1.6824    0.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8056   -0.8581    0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0936   -0.5872   -1.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4892   -0.0256   -1.6330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3344   -1.0526   -1.9893 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9707    0.5911   -0.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2236    0.4999    0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7350    1.0783    1.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9227    1.0041    1.6060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7574    1.7732    2.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5214    1.8504    1.6920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9649    1.2816    0.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3895    2.4727   -0.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8441    0.3359    0.8967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5426    0.9838    1.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5614    2.3657    1.2971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4089    0.5084    0.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3077   -0.9553    0.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2631   -1.1163    1.8771 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5782    2.4206   -0.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1313    2.7828   -1.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5882    1.0697   -0.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3401    2.5991    1.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8905    2.8956    0.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6330    0.9978    2.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1151    0.1996    1.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0406   -0.8637    0.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8914   -0.0634   -0.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3481    1.8990   -0.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4588    1.0335    0.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5665    0.5912   -2.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9959   -0.4279   -3.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6651   -1.7545    0.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2734   -3.4436    0.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1000   -4.2990   -2.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0304   -4.9881   -0.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6837   -3.6144   -1.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9320   -3.7715   -0.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6285   -2.8273   -1.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8155   -2.1059    1.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6987   -1.5007    0.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3995    0.1135   -1.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0535   -1.5168   -2.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4867    0.6916   -2.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8734   -0.0454   -0.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0498    2.2485    3.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8284    2.3929    2.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3631    3.3903    0.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1014    2.7337   -1.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4548    2.2172   -0.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2217   -0.0776    1.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1554    0.6425    2.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6382    2.6975    1.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4974    0.8919   -0.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5166    0.9730    0.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8055   -0.2199    2.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9459   -1.9628    1.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6294   -1.3400    2.5104 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  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 33 12  1  0
 33 16  1  0
 29 17  1  0
 27 21  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  2 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  5 44  1  0
  5 45  1  0
  9 46  1  0
  9 47  1  0
 12 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  0
 15 54  1  0
 16 55  1  0
 17 56  1  0
 18 57  1  0
 18 58  1  0
 19 59  1  0
 22 60  1  0
 25 61  1  0
 26 62  1  0
 28 63  1  0
 28 64  1  0
 28 65  1  0
 29 66  1  0
 30 67  1  0
 31 68  1  0
 32 69  1  0
 32 70  1  0
 34 71  1  0
 34 72  1  0
 34 73  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      14.262  -5.493   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.596  -4.723   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.930  -5.493   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.263  -4.723   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      19.597  -5.493   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      20.931  -4.723   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      20.931  -3.183   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      22.264  -5.493   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      23.598  -4.723   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      24.932  -5.493   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      24.932  -7.033   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      26.265  -4.723   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      26.426  -3.191   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      27.933  -2.871   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      28.703  -4.205   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      27.672  -5.349   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      28.148  -6.814   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      29.654  -7.134   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      30.685  -5.990   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      30.209  -4.525   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      31.239  -3.381   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      32.746  -3.701   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      33.222  -5.166   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      34.728  -5.486   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      35.204  -6.950   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      36.710  -7.271   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      34.174  -8.095   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      32.667  -7.775   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      32.191  -6.310   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      31.161  -7.454   0.000  0.00  0.00           C+0
HETATM   31  F   UNK     0      33.776  -2.556   0.000  0.00  0.00           F+0
HETATM   32  O   UNK     0      30.130  -8.599   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      26.528  -6.380   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      25.282  -2.161   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   16                                                  
CONECT   13   12   14   34                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   12   17   33                                             
CONECT   17   16   18                                                       
CONECT   18   17   19   32                                                  
CONECT   19   18   20   29                                                  
CONECT   20   19   15   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   31                                                  
CONECT   23   22   24   29                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   19   23   30                                             
CONECT   30   29                                                            
CONECT   31   22                                                            
CONECT   32   18                                                            
CONECT   33   16                                                            
CONECT   34   13                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

COMPND    HMDB0252352
HETATM    1  C1  UNL     1       7.514   2.100  -0.389  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.705   2.167   0.870  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.219   0.838   1.356  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.338   0.136   0.362  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.122   0.930   0.031  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.294   0.166  -0.965  1.00  0.00           C  
HETATM    7  O1  UNL     1       3.731  -0.955  -1.341  1.00  0.00           O  
HETATM    8  O2  UNL     1       2.110   0.656  -1.454  1.00  0.00           O  
HETATM    9  C7  UNL     1       1.336  -0.065  -2.366  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.735  -1.289  -1.820  1.00  0.00           C  
HETATM   11  O3  UNL     1       0.228  -2.036  -2.698  1.00  0.00           O  
HETATM   12  C9  UNL     1       0.668  -1.696  -0.426  1.00  0.00           C  
HETATM   13  C10 UNL     1       0.106  -3.121  -0.291  1.00  0.00           C  
HETATM   14  C11 UNL     1       0.723  -4.076  -1.249  1.00  0.00           C  
HETATM   15  C12 UNL     1      -1.370  -2.882  -0.530  1.00  0.00           C  
HETATM   16  C13 UNL     1      -1.621  -1.682   0.316  1.00  0.00           C  
HETATM   17  C14 UNL     1      -2.806  -0.858   0.005  1.00  0.00           C  
HETATM   18  C15 UNL     1      -3.094  -0.587  -1.443  1.00  0.00           C  
HETATM   19  C16 UNL     1      -4.489  -0.026  -1.633  1.00  0.00           C  
HETATM   20  F1  UNL     1      -5.334  -1.053  -1.989  1.00  0.00           F  
HETATM   21  C17 UNL     1      -4.971   0.591  -0.342  1.00  0.00           C  
HETATM   22  C18 UNL     1      -6.224   0.500   0.015  1.00  0.00           C  
HETATM   23  C19 UNL     1      -6.735   1.078   1.245  1.00  0.00           C  
HETATM   24  O4  UNL     1      -7.923   1.004   1.606  1.00  0.00           O  
HETATM   25  C20 UNL     1      -5.757   1.773   2.063  1.00  0.00           C  
HETATM   26  C21 UNL     1      -4.521   1.850   1.692  1.00  0.00           C  
HETATM   27  C22 UNL     1      -3.965   1.282   0.470  1.00  0.00           C  
HETATM   28  C23 UNL     1      -3.389   2.473  -0.313  1.00  0.00           C  
HETATM   29  C24 UNL     1      -2.844   0.336   0.897  1.00  0.00           C  
HETATM   30  C25 UNL     1      -1.543   0.984   1.164  1.00  0.00           C  
HETATM   31  O5  UNL     1      -1.561   2.366   1.297  1.00  0.00           O  
HETATM   32  C26 UNL     1      -0.409   0.508   0.243  1.00  0.00           C  
HETATM   33  C27 UNL     1      -0.308  -0.955   0.446  1.00  0.00           C  
HETATM   34  C28 UNL     1       0.263  -1.116   1.877  1.00  0.00           C  
HETATM   35  H1  UNL     1       8.578   2.421  -0.226  1.00  0.00           H  
HETATM   36  H2  UNL     1       7.131   2.783  -1.182  1.00  0.00           H  
HETATM   37  H3  UNL     1       7.588   1.070  -0.802  1.00  0.00           H  
HETATM   38  H4  UNL     1       7.340   2.599   1.691  1.00  0.00           H  
HETATM   39  H5  UNL     1       5.890   2.896   0.711  1.00  0.00           H  
HETATM   40  H6  UNL     1       5.633   0.998   2.276  1.00  0.00           H  
HETATM   41  H7  UNL     1       7.115   0.200   1.538  1.00  0.00           H  
HETATM   42  H8  UNL     1       5.041  -0.864   0.731  1.00  0.00           H  
HETATM   43  H9  UNL     1       5.891  -0.063  -0.601  1.00  0.00           H  
HETATM   44  H10 UNL     1       4.348   1.899  -0.434  1.00  0.00           H  
HETATM   45  H11 UNL     1       3.459   1.034   0.931  1.00  0.00           H  
HETATM   46  H12 UNL     1       0.567   0.591  -2.845  1.00  0.00           H  
HETATM   47  H13 UNL     1       1.996  -0.428  -3.229  1.00  0.00           H  
HETATM   48  H14 UNL     1       1.665  -1.755   0.040  1.00  0.00           H  
HETATM   49  H15 UNL     1       0.273  -3.444   0.735  1.00  0.00           H  
HETATM   50  H16 UNL     1       0.100  -4.299  -2.139  1.00  0.00           H  
HETATM   51  H17 UNL     1       1.030  -4.988  -0.708  1.00  0.00           H  
HETATM   52  H18 UNL     1       1.684  -3.614  -1.615  1.00  0.00           H  
HETATM   53  H19 UNL     1      -1.932  -3.772  -0.127  1.00  0.00           H  
HETATM   54  H20 UNL     1      -1.628  -2.827  -1.578  1.00  0.00           H  
HETATM   55  H21 UNL     1      -1.816  -2.106   1.358  1.00  0.00           H  
HETATM   56  H22 UNL     1      -3.699  -1.501   0.335  1.00  0.00           H  
HETATM   57  H23 UNL     1      -2.399   0.114  -1.938  1.00  0.00           H  
HETATM   58  H24 UNL     1      -3.053  -1.517  -2.042  1.00  0.00           H  
HETATM   59  H25 UNL     1      -4.487   0.692  -2.468  1.00  0.00           H  
HETATM   60  H26 UNL     1      -6.873  -0.045  -0.677  1.00  0.00           H  
HETATM   61  H27 UNL     1      -6.050   2.248   3.018  1.00  0.00           H  
HETATM   62  H28 UNL     1      -3.828   2.393   2.356  1.00  0.00           H  
HETATM   63  H29 UNL     1      -3.363   3.390   0.296  1.00  0.00           H  
HETATM   64  H30 UNL     1      -4.101   2.734  -1.156  1.00  0.00           H  
HETATM   65  H31 UNL     1      -2.455   2.217  -0.819  1.00  0.00           H  
HETATM   66  H32 UNL     1      -3.222  -0.078   1.896  1.00  0.00           H  
HETATM   67  H33 UNL     1      -1.155   0.643   2.183  1.00  0.00           H  
HETATM   68  H34 UNL     1      -0.638   2.697   1.170  1.00  0.00           H  
HETATM   69  H35 UNL     1      -0.497   0.892  -0.756  1.00  0.00           H  
HETATM   70  H36 UNL     1       0.517   0.973   0.706  1.00  0.00           H  
HETATM   71  H37 UNL     1       0.805  -0.220   2.198  1.00  0.00           H  
HETATM   72  H38 UNL     1       0.946  -1.963   1.956  1.00  0.00           H  
HETATM   73  H39 UNL     1      -0.629  -1.340   2.510  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3   38   39
CONECT    3    4   40   41
CONECT    4    5   42   43
CONECT    5    6   44   45
CONECT    6    7    7    8
CONECT    8    9
CONECT    9   10   46   47
CONECT   10   11   11   12
CONECT   12   13   33   48
CONECT   13   14   15   49
CONECT   14   50   51   52
CONECT   15   16   53   54
CONECT   16   17   33   55
CONECT   17   18   29   56
CONECT   18   19   57   58
CONECT   19   20   21   59
CONECT   21   22   22   27
CONECT   22   23   60
CONECT   23   24   24   25
CONECT   25   26   26   61
CONECT   26   27   62
CONECT   27   28   29
CONECT   28   63   64   65
CONECT   29   30   66
CONECT   30   31   32   67
CONECT   31   68
CONECT   32   33   69   70
CONECT   33   34
CONECT   34   71   72   73
END

HMDB0252352
     RDKit          3D
Fluocortolone caproate
 73 76  0  0  0  0  0  0  0  0999 V2000
    7.5138    2.0997   -0.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7052    2.1669    0.8700 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2190    0.8380    1.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3377    0.1360    0.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1216    0.9296    0.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2944    0.1659   -0.9652 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7312   -0.9548   -1.3412 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1100    0.6563   -1.4536 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3360   -0.0646   -2.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7349   -1.2891   -1.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2276   -2.0359   -2.6981 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6683   -1.6958   -0.4264 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1055   -3.1206   -0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7232   -4.0761   -1.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3697   -2.8820   -0.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6207   -1.6824    0.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8056   -0.8581    0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0936   -0.5872   -1.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4892   -0.0256   -1.6330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3344   -1.0526   -1.9893 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9707    0.5911   -0.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2236    0.4999    0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7350    1.0783    1.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9227    1.0041    1.6060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7574    1.7732    2.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5214    1.8504    1.6920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9649    1.2816    0.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3895    2.4727   -0.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8441    0.3359    0.8967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5426    0.9838    1.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5614    2.3657    1.2971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4089    0.5084    0.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3077   -0.9553    0.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2631   -1.1163    1.8771 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5782    2.4206   -0.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1313    2.7828   -1.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5882    1.0697   -0.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3401    2.5991    1.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8905    2.8956    0.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6330    0.9978    2.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1151    0.1996    1.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0406   -0.8637    0.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8914   -0.0634   -0.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3481    1.8990   -0.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4588    1.0335    0.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5665    0.5912   -2.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9959   -0.4279   -3.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6651   -1.7545    0.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2734   -3.4436    0.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1000   -4.2990   -2.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0304   -4.9881   -0.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6837   -3.6144   -1.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9320   -3.7715   -0.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6285   -2.8273   -1.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8155   -2.1059    1.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6987   -1.5007    0.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3995    0.1135   -1.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0535   -1.5168   -2.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4867    0.6916   -2.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8734   -0.0454   -0.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0498    2.2485    3.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8284    2.3929    2.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3631    3.3903    0.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1014    2.7337   -1.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4548    2.2172   -0.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2217   -0.0776    1.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1554    0.6425    2.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6382    2.6975    1.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4974    0.8919   -0.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5166    0.9730    0.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8055   -0.2199    2.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9459   -1.9628    1.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6294   -1.3400    2.5104 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  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 33 12  1  0
 33 16  1  0
 29 17  1  0
 27 21  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  2 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  5 44  1  0
  5 45  1  0
  9 46  1  0
  9 47  1  0
 12 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  0
 15 54  1  0
 16 55  1  0
 17 56  1  0
 18 57  1  0
 18 58  1  0
 19 59  1  0
 22 60  1  0
 25 61  1  0
 26 62  1  0
 28 63  1  0
 28 64  1  0
 28 65  1  0
 29 66  1  0
 30 67  1  0
 31 68  1  0
 32 69  1  0
 32 70  1  0
 34 71  1  0
 34 72  1  0
 34 73  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Fluocortolone caproic acid	Generator

Chemical Formula

C₂₈H₃₉FO₅

Average Molecular Weight

474.613

Monoisotopic Molecular Weight

474.278152519

IUPAC Name

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-oxoethyl hexanoate

Traditional Name

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-oxoethyl hexanoate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C28H39FO5/c1-5-6-7-8-24(33)34-15-23(32)25-16(2)11-19-18-13-21(29)20-12-17(30)9-10-27(20,3)26(18)22(31)14-28(19,25)4/h9-10,12,16,18-19,21-22,25-26,31H,5-8,11,13-15H2,1-4H3

InChI Key

WHZRCUIISKRTJL-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-acyloxy ketone
Cyclic alcohol
Cyclic ketone
Secondary alcohol
Carboxylic acid ester
Ketone
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Alcohol
Organic oxygen compound
Organohalogen compound
Organofluoride
Hydrocarbon derivative
Organic oxide
Alkyl halide
Organooxygen compound
Alkyl fluoride
Carbonyl group
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 (HMDB: HMDB0252352)

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	3.67	ALOGPS
logP	4.44	ChemAxon
logS	-5.4	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	8	ChemAxon
Refractivity	129.05 m³·mol⁻¹	ChemAxon
Polarizability	52.82 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	247.231	30932474
DeepCCS	[M+Na]+	223.09	30932474
AllCCS	[M+H]+	215.5	32859911
AllCCS	[M+H-H2O]+	213.9	32859911
AllCCS	[M+NH4]+	217.0	32859911
AllCCS	[M+Na]+	217.4	32859911
AllCCS	[M-H]-	207.5	32859911
AllCCS	[M+Na-2H]-	209.5	32859911
AllCCS	[M+HCOO]-	211.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Fluocortolone caproate	CCCCCC(=O)OCC(=O)C1C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3C(O)CC12C	4488.7	Standard polar	33892256
Fluocortolone caproate	CCCCCC(=O)OCC(=O)C1C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3C(O)CC12C	3125.3	Standard non polar	33892256
Fluocortolone caproate	CCCCCC(=O)OCC(=O)C1C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3C(O)CC12C	3420.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Fluocortolone caproate,2TMS,isomer #1	CCCCCC(=O)OCC(O[Si](C)(C)C)=C1C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3C(O[Si](C)(C)C)CC12C	3583.5	Semi standard non polar	33892256
Fluocortolone caproate,2TMS,isomer #1	CCCCCC(=O)OCC(O[Si](C)(C)C)=C1C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3C(O[Si](C)(C)C)CC12C	3596.7	Standard non polar	33892256
Fluocortolone caproate,2TMS,isomer #1	CCCCCC(=O)OCC(O[Si](C)(C)C)=C1C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3C(O[Si](C)(C)C)CC12C	4086.7	Standard polar	33892256
Fluocortolone caproate,2TMS,isomer #2	CCCCCC(=O)OC=C(O[Si](C)(C)C)C1C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3C(O[Si](C)(C)C)CC21C	3589.2	Semi standard non polar	33892256
Fluocortolone caproate,2TMS,isomer #2	CCCCCC(=O)OC=C(O[Si](C)(C)C)C1C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3C(O[Si](C)(C)C)CC21C	3592.5	Standard non polar	33892256
Fluocortolone caproate,2TMS,isomer #2	CCCCCC(=O)OC=C(O[Si](C)(C)C)C1C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3C(O[Si](C)(C)C)CC21C	4080.4	Standard polar	33892256
Fluocortolone caproate,2TBDMS,isomer #1	CCCCCC(=O)OCC(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	4075.1	Semi standard non polar	33892256
Fluocortolone caproate,2TBDMS,isomer #1	CCCCCC(=O)OCC(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	4054.6	Standard non polar	33892256
Fluocortolone caproate,2TBDMS,isomer #1	CCCCCC(=O)OCC(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	4249.0	Standard polar	33892256
Fluocortolone caproate,2TBDMS,isomer #2	CCCCCC(=O)OC=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)CC21C	4043.3	Semi standard non polar	33892256
Fluocortolone caproate,2TBDMS,isomer #2	CCCCCC(=O)OC=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)CC21C	4059.7	Standard non polar	33892256
Fluocortolone caproate,2TBDMS,isomer #2	CCCCCC(=O)OC=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)CC21C	4239.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Fluocortolone caproate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-3935400000-0b5c107f77058ebed54a	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fluocortolone caproate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fluocortolone caproate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fluocortolone caproate GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fluocortolone caproate GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fluocortolone caproate GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fluocortolone caproate GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fluocortolone caproate GC-MS (TBDMS_1_3) - 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 - Fluocortolone caproate 10V, Positive-QTOF	splash10-056r-0009400000-585fe2d78ce6756265b6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fluocortolone caproate 20V, Positive-QTOF	splash10-0a6u-3009100000-0c9399e24170f5832982	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fluocortolone caproate 40V, Positive-QTOF	splash10-00pi-9406000000-750a6baf3e5b6c4c3b99	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fluocortolone caproate 10V, Negative-QTOF	splash10-00dj-6203900000-d0e1c68cc9c3335b15f0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fluocortolone caproate 20V, Negative-QTOF	splash10-00kb-6109100000-8570c6740e6cbfda8d49	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fluocortolone caproate 40V, Negative-QTOF	splash10-0a4j-9002000000-894b3732a9661b68d63a	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

548237

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

631364

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 Fluocortolone caproate (HMDB0252352)

MOL for HMDB0252352 (Fluocortolone caproate)

3D MOL for HMDB0252352 (Fluocortolone caproate)

3D SDF for HMDB0252352 (Fluocortolone caproate)

3D-SDF for HMDB0252352 (Fluocortolone caproate)

PDB for HMDB0252352 (Fluocortolone caproate)

3D PDB for HMDB0252352 (Fluocortolone caproate)

SMILES for HMDB0252352 (Fluocortolone caproate)

INCHI for HMDB0252352 (Fluocortolone caproate)

Structure for HMDB0252352 (Fluocortolone caproate)

3D Structure for HMDB0252352 (Fluocortolone caproate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra