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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:12:34 UTC

Update Date

2021-09-26 23:04:50 UTC

HMDB ID

HMDB0252329

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Fludrocortisone acetate

Description

Fludrocortisone acetate 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 a significant number of articles have been published on Fludrocortisone acetate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Fludrocortisone acetate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Fludrocortisone acetate 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


  Mrv1652309112112122D          

 30 33  0  0  0  0            999 V2000
    8.2875    0.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4754   -0.0044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1951   -0.7804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9436    0.6263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1315    0.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5996    1.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8799    1.8877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875    0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629    0.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2792    1.5258    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0872    2.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7280    1.7894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  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  1  0  0  0  0
 11 12  1  0  0  0  0
  8 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
 11 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  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 19 25  1  0  0  0  0
 15 25  1  0  0  0  0
 25 26  1  0  0  0  0
 15 27  1  0  0  0  0
 14 28  1  0  0  0  0
 12 29  1  0  0  0  0
  8 30  1  0  0  0  0
M  END

HMDB0252329
     RDKit          3D
Fludrocortisone acetate
 61 64  0  0  0  0  0  0  0  0999 V2000
    7.4257   -0.7947   -1.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1254   -0.8753   -0.5367 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1770   -1.4271   -1.1524 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8834   -0.3927    0.7305 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6693   -0.4551    1.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5554    0.2453    0.7160 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8338    0.7728   -0.3465 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2227    0.2618    1.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2319   -0.4291    2.5378 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8825    1.7113    1.6777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3909    1.7886    1.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4233    1.0215    0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8484    0.8059   -0.6821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6290    2.1291   -0.7309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8445    1.9908   -1.6049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6295    0.7974   -1.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6971    0.5240   -1.9020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4998   -0.6269   -1.5312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2714   -1.1882   -2.3299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3642   -1.1171   -0.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8781   -1.2950    0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1576    0.0356   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3874    0.7564    1.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6889   -0.3420   -0.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8183   -1.2322   -1.3559 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1917   -1.1469    0.8763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6476   -2.4818    0.6983 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2703   -1.2410    1.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1284   -0.2363    0.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7085   -0.8361   -0.8671 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2026   -0.5526   -0.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6716   -1.8075   -1.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4151   -0.0923   -2.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8171    0.1013    2.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3896   -1.4856    1.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4831   -1.3773    2.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4071    2.3920    0.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0486    1.9444    2.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1320    2.8373    1.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1869    1.2924    2.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1360    1.5853   -0.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5712    0.6772   -1.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7956    2.5725    0.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9369    2.8394   -1.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5049    1.8525   -2.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4567    2.9037   -1.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9687    1.1407   -2.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9152   -2.0346    0.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6941   -0.3223    0.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4701   -1.9869   -0.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7988   -1.7230    1.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5403    1.0081    1.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9025    1.7296    1.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1304    0.2368    1.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7193   -0.8421    1.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0342   -3.1168    1.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4695   -1.1750    2.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6939   -2.2569    0.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0269   -0.0718   -1.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8737   -1.3970   -1.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4839   -1.5943   -0.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 29  8  1  0
 29 12  1  0
 24 13  1  0
 22 16  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  5 34  1  0
  5 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 17 47  1  0
 20 48  1  0
 20 49  1  0
 21 50  1  0
 21 51  1  0
 23 52  1  0
 23 53  1  0
 23 54  1  0
 26 55  1  0
 27 56  1  0
 28 57  1  0
 28 58  1  0
 30 59  1  0
 30 60  1  0
 30 61  1  0
M  END


  Mrv1652309112112122D          

 30 33  0  0  0  0            999 V2000
    8.2875    0.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4754   -0.0044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1951   -0.7804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9436    0.6263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1315    0.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5996    1.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8799    1.8877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875    0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629    0.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2792    1.5258    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0872    2.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7280    1.7894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  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  1  0  0  0  0
 11 12  1  0  0  0  0
  8 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
 11 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  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 19 25  1  0  0  0  0
 15 25  1  0  0  0  0
 25 26  1  0  0  0  0
 15 27  1  0  0  0  0
 14 28  1  0  0  0  0
 12 29  1  0  0  0  0
  8 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252329

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3(F)C(O)CC12C

> <INCHI_IDENTIFIER>
InChI=1S/C23H31FO6/c1-13(25)30-12-19(28)22(29)9-7-16-17-5-4-14-10-15(26)6-8-20(14,2)23(17,24)18(27)11-21(16,22)3/h10,16-18,27,29H,4-9,11-12H2,1-3H3

> <INCHI_KEY>
SYWHXTATXSMDSB-UHFFFAOYSA-N

> <FORMULA>
C23H31FO6

> <MOLECULAR_WEIGHT>
422.493

> <EXACT_MASS>
422.210466881

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
43.776459998867466

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{1-fluoro-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl}-2-oxoethyl acetate

> <ALOGPS_LOGP>
2.16

> <JCHEM_LOGP>
1.7598987739999998

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.687874223954246

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.574234702688486

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3887568460871575

> <JCHEM_POLAR_SURFACE_AREA>
100.9

> <JCHEM_REFRACTIVITY>
106.0795

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.83e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{1-fluoro-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl}-2-oxoethyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252329
     RDKit          3D
Fludrocortisone acetate
 61 64  0  0  0  0  0  0  0  0999 V2000
    7.4257   -0.7947   -1.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1254   -0.8753   -0.5367 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1770   -1.4271   -1.1524 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8834   -0.3927    0.7305 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6693   -0.4551    1.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5554    0.2453    0.7160 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8338    0.7728   -0.3465 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2227    0.2618    1.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2319   -0.4291    2.5378 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8825    1.7113    1.6777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3909    1.7886    1.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4233    1.0215    0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8484    0.8059   -0.6821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6290    2.1291   -0.7309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8445    1.9908   -1.6049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6295    0.7974   -1.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6971    0.5240   -1.9020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4998   -0.6269   -1.5312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2714   -1.1882   -2.3299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3642   -1.1171   -0.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8781   -1.2950    0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1576    0.0356   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3874    0.7564    1.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6889   -0.3420   -0.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8183   -1.2322   -1.3559 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1917   -1.1469    0.8763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6476   -2.4818    0.6983 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2703   -1.2410    1.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1284   -0.2363    0.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7085   -0.8361   -0.8671 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2026   -0.5526   -0.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6716   -1.8075   -1.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4151   -0.0923   -2.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8171    0.1013    2.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3896   -1.4856    1.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4831   -1.3773    2.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4071    2.3920    0.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0486    1.9444    2.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1320    2.8373    1.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1869    1.2924    2.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1360    1.5853   -0.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5712    0.6772   -1.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7956    2.5725    0.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9369    2.8394   -1.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5049    1.8525   -2.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4567    2.9037   -1.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9687    1.1407   -2.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9152   -2.0346    0.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6941   -0.3223    0.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4701   -1.9869   -0.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7988   -1.7230    1.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5403    1.0081    1.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9025    1.7296    1.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1304    0.2368    1.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7193   -0.8421    1.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0342   -3.1168    1.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4695   -1.1750    2.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6939   -2.2569    0.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0269   -0.0718   -1.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8737   -1.3970   -1.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4839   -1.5943   -0.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 29  8  1  0
 29 12  1  0
 24 13  1  0
 22 16  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  5 34  1  0
  5 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 17 47  1  0
 20 48  1  0
 20 49  1  0
 21 50  1  0
 21 51  1  0
 23 52  1  0
 23 53  1  0
 23 54  1  0
 26 55  1  0
 27 56  1  0
 28 57  1  0
 28 58  1  0
 30 59  1  0
 30 60  1  0
 30 61  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      15.470   0.263   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.954  -0.008   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      13.431  -1.457   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      12.961   1.169   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      11.445   0.898   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.453   2.075   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      10.976   3.524   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       8.937   1.804   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.365   0.325   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.090  -0.539   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.874   0.406   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.398   1.854   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.405   3.032   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.889   2.761   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.366   1.312   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.358   0.135   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.835  -1.314   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.319  -1.585   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.326  -0.407   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.810  -0.678   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.182   0.499   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.698   0.228   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.341   1.947   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.857   2.218   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.850   1.041   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.373   2.489   0.000  0.00  0.00           C+0
HETATM   27  F   UNK     0       4.254   2.848   0.000  0.00  0.00           F+0
HETATM   28  O   UNK     0       3.896   3.938   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       8.069   3.240   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       8.826   3.340   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   12   30                                             
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11    8   13   29                                             
CONECT   13   12   14                                                       
CONECT   14   13   15   28                                                  
CONECT   15   14   16   25   27                                             
CONECT   16   15   11   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   25                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   19   15   26                                             
CONECT   26   25                                                            
CONECT   27   15                                                            
CONECT   28   14                                                            
CONECT   29   12                                                            
CONECT   30    8                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

COMPND    HMDB0252329
HETATM    1  C1  UNL     1       7.426  -0.795  -1.237  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.125  -0.875  -0.537  1.00  0.00           C  
HETATM    3  O1  UNL     1       5.177  -1.427  -1.152  1.00  0.00           O  
HETATM    4  O2  UNL     1       5.883  -0.393   0.731  1.00  0.00           O  
HETATM    5  C3  UNL     1       4.669  -0.455   1.414  1.00  0.00           C  
HETATM    6  C4  UNL     1       3.555   0.245   0.716  1.00  0.00           C  
HETATM    7  O3  UNL     1       3.834   0.773  -0.346  1.00  0.00           O  
HETATM    8  C5  UNL     1       2.223   0.262   1.328  1.00  0.00           C  
HETATM    9  O4  UNL     1       2.232  -0.429   2.538  1.00  0.00           O  
HETATM   10  C6  UNL     1       1.883   1.711   1.678  1.00  0.00           C  
HETATM   11  C7  UNL     1       0.391   1.789   1.305  1.00  0.00           C  
HETATM   12  C8  UNL     1       0.423   1.022   0.022  1.00  0.00           C  
HETATM   13  C9  UNL     1      -0.848   0.806  -0.682  1.00  0.00           C  
HETATM   14  C10 UNL     1      -1.629   2.129  -0.731  1.00  0.00           C  
HETATM   15  C11 UNL     1      -2.845   1.991  -1.605  1.00  0.00           C  
HETATM   16  C12 UNL     1      -3.630   0.797  -1.178  1.00  0.00           C  
HETATM   17  C13 UNL     1      -4.697   0.524  -1.902  1.00  0.00           C  
HETATM   18  C14 UNL     1      -5.500  -0.627  -1.531  1.00  0.00           C  
HETATM   19  O5  UNL     1      -6.271  -1.188  -2.330  1.00  0.00           O  
HETATM   20  C15 UNL     1      -5.364  -1.117  -0.143  1.00  0.00           C  
HETATM   21  C16 UNL     1      -3.878  -1.295   0.098  1.00  0.00           C  
HETATM   22  C17 UNL     1      -3.158   0.036  -0.001  1.00  0.00           C  
HETATM   23  C18 UNL     1      -3.387   0.756   1.277  1.00  0.00           C  
HETATM   24  C19 UNL     1      -1.689  -0.342  -0.265  1.00  0.00           C  
HETATM   25  F1  UNL     1      -1.818  -1.232  -1.356  1.00  0.00           F  
HETATM   26  C20 UNL     1      -1.192  -1.147   0.876  1.00  0.00           C  
HETATM   27  O6  UNL     1      -1.648  -2.482   0.698  1.00  0.00           O  
HETATM   28  C21 UNL     1       0.270  -1.241   1.078  1.00  0.00           C  
HETATM   29  C22 UNL     1       1.128  -0.236   0.420  1.00  0.00           C  
HETATM   30  C23 UNL     1       1.709  -0.836  -0.867  1.00  0.00           C  
HETATM   31  H1  UNL     1       8.203  -0.553  -0.485  1.00  0.00           H  
HETATM   32  H2  UNL     1       7.672  -1.808  -1.620  1.00  0.00           H  
HETATM   33  H3  UNL     1       7.415  -0.092  -2.090  1.00  0.00           H  
HETATM   34  H4  UNL     1       4.817   0.101   2.385  1.00  0.00           H  
HETATM   35  H5  UNL     1       4.390  -1.486   1.723  1.00  0.00           H  
HETATM   36  H6  UNL     1       2.483  -1.377   2.438  1.00  0.00           H  
HETATM   37  H7  UNL     1       2.407   2.392   0.986  1.00  0.00           H  
HETATM   38  H8  UNL     1       2.049   1.944   2.724  1.00  0.00           H  
HETATM   39  H9  UNL     1       0.132   2.837   1.174  1.00  0.00           H  
HETATM   40  H10 UNL     1      -0.187   1.292   2.113  1.00  0.00           H  
HETATM   41  H11 UNL     1       1.136   1.585  -0.650  1.00  0.00           H  
HETATM   42  H12 UNL     1      -0.571   0.677  -1.780  1.00  0.00           H  
HETATM   43  H13 UNL     1      -1.796   2.573   0.245  1.00  0.00           H  
HETATM   44  H14 UNL     1      -0.937   2.839  -1.276  1.00  0.00           H  
HETATM   45  H15 UNL     1      -2.505   1.853  -2.647  1.00  0.00           H  
HETATM   46  H16 UNL     1      -3.457   2.904  -1.461  1.00  0.00           H  
HETATM   47  H17 UNL     1      -4.969   1.141  -2.751  1.00  0.00           H  
HETATM   48  H18 UNL     1      -5.915  -2.035   0.053  1.00  0.00           H  
HETATM   49  H19 UNL     1      -5.694  -0.322   0.569  1.00  0.00           H  
HETATM   50  H20 UNL     1      -3.470  -1.987  -0.675  1.00  0.00           H  
HETATM   51  H21 UNL     1      -3.799  -1.723   1.123  1.00  0.00           H  
HETATM   52  H22 UNL     1      -2.540   1.008   1.892  1.00  0.00           H  
HETATM   53  H23 UNL     1      -3.902   1.730   1.022  1.00  0.00           H  
HETATM   54  H24 UNL     1      -4.130   0.237   1.941  1.00  0.00           H  
HETATM   55  H25 UNL     1      -1.719  -0.842   1.829  1.00  0.00           H  
HETATM   56  H26 UNL     1      -1.034  -3.117   1.163  1.00  0.00           H  
HETATM   57  H27 UNL     1       0.469  -1.175   2.190  1.00  0.00           H  
HETATM   58  H28 UNL     1       0.694  -2.257   0.815  1.00  0.00           H  
HETATM   59  H29 UNL     1       2.027  -0.072  -1.575  1.00  0.00           H  
HETATM   60  H30 UNL     1       0.874  -1.397  -1.337  1.00  0.00           H  
HETATM   61  H31 UNL     1       2.484  -1.594  -0.630  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   34   35
CONECT    6    7    7    8
CONECT    8    9   10   29
CONECT    9   36
CONECT   10   11   37   38
CONECT   11   12   39   40
CONECT   12   13   29   41
CONECT   13   14   24   42
CONECT   14   15   43   44
CONECT   15   16   45   46
CONECT   16   17   17   22
CONECT   17   18   47
CONECT   18   19   19   20
CONECT   20   21   48   49
CONECT   21   22   50   51
CONECT   22   23   24
CONECT   23   52   53   54
CONECT   24   25   26
CONECT   26   27   28   55
CONECT   27   56
CONECT   28   29   57   58
CONECT   29   30
CONECT   30   59   60   61
END

HMDB0252329
     RDKit          3D
Fludrocortisone acetate
 61 64  0  0  0  0  0  0  0  0999 V2000
    7.4257   -0.7947   -1.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1254   -0.8753   -0.5367 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1770   -1.4271   -1.1524 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8834   -0.3927    0.7305 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6693   -0.4551    1.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5554    0.2453    0.7160 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8338    0.7728   -0.3465 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2227    0.2618    1.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2319   -0.4291    2.5378 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8825    1.7113    1.6777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3909    1.7886    1.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4233    1.0215    0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8484    0.8059   -0.6821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6290    2.1291   -0.7309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8445    1.9908   -1.6049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6295    0.7974   -1.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6971    0.5240   -1.9020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4998   -0.6269   -1.5312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2714   -1.1882   -2.3299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3642   -1.1171   -0.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8781   -1.2950    0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1576    0.0356   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3874    0.7564    1.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6889   -0.3420   -0.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8183   -1.2322   -1.3559 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1917   -1.1469    0.8763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6476   -2.4818    0.6983 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2703   -1.2410    1.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1284   -0.2363    0.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7085   -0.8361   -0.8671 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2026   -0.5526   -0.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6716   -1.8075   -1.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4151   -0.0923   -2.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8171    0.1013    2.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3896   -1.4856    1.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4831   -1.3773    2.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4071    2.3920    0.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0486    1.9444    2.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1320    2.8373    1.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1869    1.2924    2.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1360    1.5853   -0.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5712    0.6772   -1.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7956    2.5725    0.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9369    2.8394   -1.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5049    1.8525   -2.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4567    2.9037   -1.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9687    1.1407   -2.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9152   -2.0346    0.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6941   -0.3223    0.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4701   -1.9869   -0.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7988   -1.7230    1.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5403    1.0081    1.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9025    1.7296    1.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1304    0.2368    1.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7193   -0.8421    1.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0342   -3.1168    1.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4695   -1.1750    2.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6939   -2.2569    0.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0269   -0.0718   -1.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8737   -1.3970   -1.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4839   -1.5943   -0.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 29  8  1  0
 29 12  1  0
 24 13  1  0
 22 16  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  5 34  1  0
  5 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 17 47  1  0
 20 48  1  0
 20 49  1  0
 21 50  1  0
 21 51  1  0
 23 52  1  0
 23 53  1  0
 23 54  1  0
 26 55  1  0
 27 56  1  0
 28 57  1  0
 28 58  1  0
 30 59  1  0
 30 60  1  0
 30 61  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Fludrocortisone acetic acid	Generator
Fluorocortisone acetic acid	HMDB

Chemical Formula

C₂₃H₃₁FO₆

Average Molecular Weight

422.493

Monoisotopic Molecular Weight

422.210466881

IUPAC Name

2-{1-fluoro-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl}-2-oxoethyl acetate

Traditional Name

2-{1-fluoro-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl}-2-oxoethyl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3(F)C(O)CC12C

InChI Identifier

InChI=1S/C23H31FO6/c1-13(25)30-12-19(28)22(29)9-7-16-17-5-4-14-10-15(26)6-8-20(14,2)23(17,24)18(27)11-21(16,22)3/h10,16-18,27,29H,4-9,11-12H2,1-3H3

InChI Key

SYWHXTATXSMDSB-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-4-steroid
3-oxosteroid
17-hydroxysteroid
11-hydroxysteroid
Oxosteroid
9-halo-steroid
Halo-steroid
Hydroxysteroid
Delta-4-steroid
Cyclohexenone
Alpha-acyloxy ketone
Alpha-hydroxy ketone
Cyclic alcohol
Tertiary alcohol
Carboxylic acid ester
Cyclic ketone
Secondary alcohol
Fluorohydrin
Halohydrin
Ketone
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Alcohol
Organic oxide
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Organofluoride
Organohalogen compound
Alkyl fluoride
Alkyl halide
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.16	ALOGPS
logP	1.76	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	12.57	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	100.9 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	106.08 m³·mol⁻¹	ChemAxon
Polarizability	43.78 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	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	227.444	30932474
DeepCCS	[M+Na]+	202.664	30932474
AllCCS	[M+H]+	199.7	32859911
AllCCS	[M+H-H2O]+	197.6	32859911
AllCCS	[M+NH4]+	201.7	32859911
AllCCS	[M+Na]+	202.3	32859911
AllCCS	[M-H]-	201.2	32859911
AllCCS	[M+Na-2H]-	202.2	32859911
AllCCS	[M+HCOO]-	203.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Fludrocortisone acetate	CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3(F)C(O)CC12C	4483.1	Standard polar	33892256
Fludrocortisone acetate	CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3(F)C(O)CC12C	2875.5	Standard non polar	33892256
Fludrocortisone acetate	CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3(F)C(O)CC12C	3191.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Fludrocortisone acetate,3TMS,isomer #1	CC(=O)OC=C(O[Si](C)(C)C)C1(O[Si](C)(C)C)CCC2C3CCC4=CC(=O)CCC4(C)C3(F)C(O[Si](C)(C)C)CC21C	3415.7	Semi standard non polar	33892256
Fludrocortisone acetate,3TMS,isomer #1	CC(=O)OC=C(O[Si](C)(C)C)C1(O[Si](C)(C)C)CCC2C3CCC4=CC(=O)CCC4(C)C3(F)C(O[Si](C)(C)C)CC21C	3306.7	Standard non polar	33892256
Fludrocortisone acetate,3TMS,isomer #1	CC(=O)OC=C(O[Si](C)(C)C)C1(O[Si](C)(C)C)CCC2C3CCC4=CC(=O)CCC4(C)C3(F)C(O[Si](C)(C)C)CC21C	3607.4	Standard polar	33892256
Fludrocortisone acetate,3TMS,isomer #2	CC(=O)OCC(=O)C1(O[Si](C)(C)C)CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4(C)C3(F)C(O[Si](C)(C)C)CC21C	3388.3	Semi standard non polar	33892256
Fludrocortisone acetate,3TMS,isomer #2	CC(=O)OCC(=O)C1(O[Si](C)(C)C)CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4(C)C3(F)C(O[Si](C)(C)C)CC21C	3331.5	Standard non polar	33892256
Fludrocortisone acetate,3TMS,isomer #2	CC(=O)OCC(=O)C1(O[Si](C)(C)C)CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4(C)C3(F)C(O[Si](C)(C)C)CC21C	3582.2	Standard polar	33892256
Fludrocortisone acetate,3TMS,isomer #3	CC(=O)OC=C(O[Si](C)(C)C)C1(O[Si](C)(C)C)CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4(C)C3(F)C(O)CC21C	3399.1	Semi standard non polar	33892256
Fludrocortisone acetate,3TMS,isomer #3	CC(=O)OC=C(O[Si](C)(C)C)C1(O[Si](C)(C)C)CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4(C)C3(F)C(O)CC21C	3428.6	Standard non polar	33892256
Fludrocortisone acetate,3TMS,isomer #3	CC(=O)OC=C(O[Si](C)(C)C)C1(O[Si](C)(C)C)CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4(C)C3(F)C(O)CC21C	3715.9	Standard polar	33892256
Fludrocortisone acetate,3TMS,isomer #4	CC(=O)OC=C(O[Si](C)(C)C)C1(O)CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4(C)C3(F)C(O[Si](C)(C)C)CC21C	3326.4	Semi standard non polar	33892256
Fludrocortisone acetate,3TMS,isomer #4	CC(=O)OC=C(O[Si](C)(C)C)C1(O)CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4(C)C3(F)C(O[Si](C)(C)C)CC21C	3333.8	Standard non polar	33892256
Fludrocortisone acetate,3TMS,isomer #4	CC(=O)OC=C(O[Si](C)(C)C)C1(O)CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4(C)C3(F)C(O[Si](C)(C)C)CC21C	3730.7	Standard polar	33892256
Fludrocortisone acetate,4TMS,isomer #1	CC(=O)OC=C(O[Si](C)(C)C)C1(O[Si](C)(C)C)CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4(C)C3(F)C(O[Si](C)(C)C)CC21C	3284.3	Semi standard non polar	33892256
Fludrocortisone acetate,4TMS,isomer #1	CC(=O)OC=C(O[Si](C)(C)C)C1(O[Si](C)(C)C)CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4(C)C3(F)C(O[Si](C)(C)C)CC21C	3343.3	Standard non polar	33892256
Fludrocortisone acetate,4TMS,isomer #1	CC(=O)OC=C(O[Si](C)(C)C)C1(O[Si](C)(C)C)CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4(C)C3(F)C(O[Si](C)(C)C)CC21C	3561.4	Standard polar	33892256
Fludrocortisone acetate,3TBDMS,isomer #1	CC(=O)OC=C(O[Si](C)(C)C(C)(C)C)C1(O[Si](C)(C)C(C)(C)C)CCC2C3CCC4=CC(=O)CCC4(C)C3(F)C(O[Si](C)(C)C(C)(C)C)CC21C	4107.9	Semi standard non polar	33892256
Fludrocortisone acetate,3TBDMS,isomer #1	CC(=O)OC=C(O[Si](C)(C)C(C)(C)C)C1(O[Si](C)(C)C(C)(C)C)CCC2C3CCC4=CC(=O)CCC4(C)C3(F)C(O[Si](C)(C)C(C)(C)C)CC21C	3961.2	Standard non polar	33892256
Fludrocortisone acetate,3TBDMS,isomer #1	CC(=O)OC=C(O[Si](C)(C)C(C)(C)C)C1(O[Si](C)(C)C(C)(C)C)CCC2C3CCC4=CC(=O)CCC4(C)C3(F)C(O[Si](C)(C)C(C)(C)C)CC21C	3820.1	Standard polar	33892256
Fludrocortisone acetate,3TBDMS,isomer #2	CC(=O)OCC(=O)C1(O[Si](C)(C)C(C)(C)C)CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3(F)C(O[Si](C)(C)C(C)(C)C)CC21C	4030.8	Semi standard non polar	33892256
Fludrocortisone acetate,3TBDMS,isomer #2	CC(=O)OCC(=O)C1(O[Si](C)(C)C(C)(C)C)CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3(F)C(O[Si](C)(C)C(C)(C)C)CC21C	3962.7	Standard non polar	33892256
Fludrocortisone acetate,3TBDMS,isomer #2	CC(=O)OCC(=O)C1(O[Si](C)(C)C(C)(C)C)CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3(F)C(O[Si](C)(C)C(C)(C)C)CC21C	3789.2	Standard polar	33892256
Fludrocortisone acetate,3TBDMS,isomer #3	CC(=O)OC=C(O[Si](C)(C)C(C)(C)C)C1(O[Si](C)(C)C(C)(C)C)CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3(F)C(O)CC21C	4027.6	Semi standard non polar	33892256
Fludrocortisone acetate,3TBDMS,isomer #3	CC(=O)OC=C(O[Si](C)(C)C(C)(C)C)C1(O[Si](C)(C)C(C)(C)C)CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3(F)C(O)CC21C	4012.6	Standard non polar	33892256
Fludrocortisone acetate,3TBDMS,isomer #3	CC(=O)OC=C(O[Si](C)(C)C(C)(C)C)C1(O[Si](C)(C)C(C)(C)C)CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3(F)C(O)CC21C	3913.0	Standard polar	33892256
Fludrocortisone acetate,3TBDMS,isomer #4	CC(=O)OC=C(O[Si](C)(C)C(C)(C)C)C1(O)CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3(F)C(O[Si](C)(C)C(C)(C)C)CC21C	3983.7	Semi standard non polar	33892256
Fludrocortisone acetate,3TBDMS,isomer #4	CC(=O)OC=C(O[Si](C)(C)C(C)(C)C)C1(O)CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3(F)C(O[Si](C)(C)C(C)(C)C)CC21C	3941.8	Standard non polar	33892256
Fludrocortisone acetate,3TBDMS,isomer #4	CC(=O)OC=C(O[Si](C)(C)C(C)(C)C)C1(O)CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3(F)C(O[Si](C)(C)C(C)(C)C)CC21C	3945.7	Standard polar	33892256
Fludrocortisone acetate,4TBDMS,isomer #1	CC(=O)OC=C(O[Si](C)(C)C(C)(C)C)C1(O[Si](C)(C)C(C)(C)C)CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3(F)C(O[Si](C)(C)C(C)(C)C)CC21C	4118.0	Semi standard non polar	33892256
Fludrocortisone acetate,4TBDMS,isomer #1	CC(=O)OC=C(O[Si](C)(C)C(C)(C)C)C1(O[Si](C)(C)C(C)(C)C)CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3(F)C(O[Si](C)(C)C(C)(C)C)CC21C	4076.2	Standard non polar	33892256
Fludrocortisone acetate,4TBDMS,isomer #1	CC(=O)OC=C(O[Si](C)(C)C(C)(C)C)C1(O[Si](C)(C)C(C)(C)C)CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3(F)C(O[Si](C)(C)C(C)(C)C)CC21C	3814.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Fludrocortisone acetate GC-MS (Non-derivatized) - 70eV, Positive	splash10-059m-3953100000-0112b91e67da2362e0b3	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fludrocortisone acetate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fludrocortisone acetate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fludrocortisone acetate GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fludrocortisone acetate GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fludrocortisone acetate GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fludrocortisone acetate GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fludrocortisone acetate GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fludrocortisone acetate GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fludrocortisone acetate GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fludrocortisone acetate GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fludrocortisone acetate GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fludrocortisone acetate GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fludrocortisone acetate GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fludrocortisone acetate GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fludrocortisone acetate GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fludrocortisone acetate GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fludrocortisone acetate GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fludrocortisone acetate GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fludrocortisone acetate GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fludrocortisone acetate GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fludrocortisone acetate GC-MS (TBDMS_2_6) - 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 - Fludrocortisone acetate 10V, Positive-QTOF	splash10-0fk9-0005900000-98bfbf9cffeb2a4a9c71	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fludrocortisone acetate 20V, Positive-QTOF	splash10-08mi-0369600000-2257f5bc4e2eae13175e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fludrocortisone acetate 40V, Positive-QTOF	splash10-00bc-0981000000-c9768f9e8a4973c9d205	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fludrocortisone acetate 10V, Negative-QTOF	splash10-0a4i-9002100000-55dcff35269eb2e1b1fb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fludrocortisone acetate 20V, Negative-QTOF	splash10-0a4i-9001000000-f2926e03df086533fd53	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fludrocortisone acetate 40V, Negative-QTOF	splash10-0aou-9008000000-314cd2a064379ca6907b	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

3253

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Fludrocortisone

METLIN ID

Not Available

PubChem Compound

3370

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 Fludrocortisone acetate (HMDB0252329)

MOL for HMDB0252329 (Fludrocortisone acetate)

3D MOL for HMDB0252329 (Fludrocortisone acetate)

3D SDF for HMDB0252329 (Fludrocortisone acetate)

3D-SDF for HMDB0252329 (Fludrocortisone acetate)

PDB for HMDB0252329 (Fludrocortisone acetate)

3D PDB for HMDB0252329 (Fludrocortisone acetate)

SMILES for HMDB0252329 (Fludrocortisone acetate)

INCHI for HMDB0252329 (Fludrocortisone acetate)

Structure for HMDB0252329 (Fludrocortisone acetate)

3D Structure for HMDB0252329 (Fludrocortisone acetate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra