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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (2) Show 2 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:50 UTC

Update Date

2022-03-07 02:51:45 UTC

HMDB ID

HMDB0014825

Secondary Accession Numbers

HMDB14825

Metabolite Identification

Common Name

Fludrocortisone

Description

Fludrocortisone is only found in individuals that have used or taken this drug. It is a synthetic mineralocorticoid with anti-inflammatory activity. [PubChem]Fludrocortisone binds the mineralocorticoid receptor (aldosterone receptor). This binding (or activation of the mineralocorticoid receptor by fludrocortisone) in turn causes an increase in ion and water transport and thus raises extracellular fluid volume and blood pressure and lowers potassium levels.

Structure

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

687
  Mrv0541 02231214552D          

 29 32  0  0  1  0            999 V2000
    4.1400    0.3071    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6263    1.5366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9559    0.9126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4634    2.0559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9696    1.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.0181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993    0.5001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0993   -0.3249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3849   -0.7374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6703   -0.3249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8799    0.7515    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3849    0.9126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9196   -0.7431    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6703    0.5001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8799   -0.5763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3614    0.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3981   -1.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993    1.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9130   -1.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6572   -2.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1550   -0.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6435    0.0343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5482    1.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3730   -0.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1413   -2.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -1.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013    0.8984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1691   -0.9812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9589   -1.0630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  6  0  0  0
 11  2  1  6  0  0  0
 14  3  1  1  0  0  0
  4 23  2  0  0  0  0
  5 27  1  0  0  0  0
  6 26  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 18  1  1  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 28  1  6  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 29  1  1  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 16  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  1  0  0  0  0
 13 19  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  1  0  0  0
 15 16  1  0  0  0  0
 17 20  1  0  0  0  0
 19 20  1  0  0  0  0
 19 25  2  0  0  0  0
 21 24  1  0  0  0  0
 23 27  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  1  0  0  0  0
M  END

HMDB0014825
     RDKit          3D
Fludrocortisone
 56 59  0  0  0  0  0  0  0  0999 V2000
    1.7791    1.1895   -0.8150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7326   -0.1596   -0.1669 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0252   -1.1290   -1.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4394   -0.9510   -1.1388 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6922   -0.2166   -2.3219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1462   -0.4377    0.0472 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3873   -1.5348    0.8917 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3238    0.5231    0.9103 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0568    0.5802    2.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4411    1.1206    2.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1444    0.7322    0.9149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4468    0.9344    0.8590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1729    0.5584   -0.3483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1996    1.1805   -0.7416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7237   -0.5921   -1.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3788   -1.0655   -0.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4994    0.1246   -0.2808 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4940    1.1750   -1.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9663   -0.1527    1.1443 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9254    0.4751    2.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1610   -0.3757    1.7960 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0854   -0.6269    0.2955 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2197   -1.9832    0.0055 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2076    0.1171   -0.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2754    1.3144   -0.1724 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2453   -0.5863   -1.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1980    0.3169   -1.5704 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0465    2.0134   -0.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5036    1.0955   -1.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8166    1.4313   -1.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2586   -2.1625   -0.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4816   -1.1120   -2.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8714   -1.9729   -1.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4175   -0.8073   -3.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2518    1.5197    0.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1379   -0.4943    2.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4848    1.1900    2.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0333    0.6872    3.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4615    2.2213    2.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0171    1.3694    1.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4570   -1.4219   -1.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5925   -0.3296   -2.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8884   -1.7101   -1.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5406   -1.6591    0.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5516    1.7539   -1.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2849    1.9573   -1.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8037    0.7691   -2.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7880   -1.1981    1.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6149    0.4048    3.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2000    1.5078    1.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0894    0.1095    2.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9755   -1.3508    2.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2696   -2.0500   -0.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8200   -1.1532   -1.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7954   -1.3448   -0.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8596    0.5603   -0.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  1
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  6
  8 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 19  2  1  0
 22  2  1  0
 17  6  1  0
 17 11  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  6
  5 34  1  0
  8 35  1  6
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 12 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 18 45  1  0
 18 46  1  0
 18 47  1  0
 19 48  1  1
 20 49  1  0
 20 50  1  0
 21 51  1  0
 21 52  1  0
 23 53  1  0
 26 54  1  0
 26 55  1  0
 27 56  1  0
M  END

687
  Mrv0541 02231214552D          

 29 32  0  0  1  0            999 V2000
    4.1400    0.3071    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6263    1.5366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9559    0.9126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4634    2.0559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9696    1.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.0181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993    0.5001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0993   -0.3249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3849   -0.7374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6703   -0.3249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8799    0.7515    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3849    0.9126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9196   -0.7431    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6703    0.5001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8799   -0.5763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3614    0.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3981   -1.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993    1.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9130   -1.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6572   -2.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1550   -0.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6435    0.0343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5482    1.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3730   -0.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1413   -2.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -1.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013    0.8984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1691   -0.9812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9589   -1.0630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  6  0  0  0
 11  2  1  6  0  0  0
 14  3  1  1  0  0  0
  4 23  2  0  0  0  0
  5 27  1  0  0  0  0
  6 26  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 18  1  1  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 28  1  6  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 29  1  1  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 16  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  1  0  0  0  0
 13 19  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  1  0  0  0
 15 16  1  0  0  0  0
 17 20  1  0  0  0  0
 19 20  1  0  0  0  0
 19 25  2  0  0  0  0
 21 24  1  0  0  0  0
 23 27  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0014825

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C21H29FO5/c1-18-7-5-13(24)9-12(18)3-4-15-14-6-8-20(27,17(26)11-23)19(14,2)10-16(25)21(15,18)22/h9,14-16,23,25,27H,3-8,10-11H2,1-2H3/t14-,15-,16-,18-,19-,20-,21-/m0/s1

> <INCHI_KEY>
AAXVEMMRQDVLJB-BULBTXNYSA-N

> <FORMULA>
C21H29FO5

> <MOLECULAR_WEIGHT>
380.4504

> <EXACT_MASS>
380.199902243

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
39.59653661166462

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2S,10S,11S,14R,15S,17S)-1-fluoro-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one

> <ALOGPS_LOGP>
1.35

> <JCHEM_LOGP>
1.3187733636666672

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.498576774970367

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.550706553926332

> <JCHEM_PKA_STRONGEST_BASIC>
-3.329983291211101

> <JCHEM_POLAR_SURFACE_AREA>
94.83000000000001

> <JCHEM_REFRACTIVITY>
96.92799999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fludrocortisone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0014825
     RDKit          3D
Fludrocortisone
 56 59  0  0  0  0  0  0  0  0999 V2000
    1.7791    1.1895   -0.8150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7326   -0.1596   -0.1669 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0252   -1.1290   -1.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4394   -0.9510   -1.1388 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6922   -0.2166   -2.3219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1462   -0.4377    0.0472 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3873   -1.5348    0.8917 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3238    0.5231    0.9103 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0568    0.5802    2.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4411    1.1206    2.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1444    0.7322    0.9149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4468    0.9344    0.8590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1729    0.5584   -0.3483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1996    1.1805   -0.7416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7237   -0.5921   -1.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3788   -1.0655   -0.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4994    0.1246   -0.2808 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4940    1.1750   -1.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9663   -0.1527    1.1443 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9254    0.4751    2.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1610   -0.3757    1.7960 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0854   -0.6269    0.2955 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2197   -1.9832    0.0055 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2076    0.1171   -0.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2754    1.3144   -0.1724 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2453   -0.5863   -1.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1980    0.3169   -1.5704 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0465    2.0134   -0.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5036    1.0955   -1.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8166    1.4313   -1.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2586   -2.1625   -0.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4816   -1.1120   -2.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8714   -1.9729   -1.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4175   -0.8073   -3.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2518    1.5197    0.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1379   -0.4943    2.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4848    1.1900    2.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0333    0.6872    3.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4615    2.2213    2.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0171    1.3694    1.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4570   -1.4219   -1.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5925   -0.3296   -2.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8884   -1.7101   -1.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5406   -1.6591    0.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5516    1.7539   -1.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2849    1.9573   -1.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8037    0.7691   -2.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7880   -1.1981    1.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6149    0.4048    3.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2000    1.5078    1.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0894    0.1095    2.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9755   -1.3508    2.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2696   -2.0500   -0.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8200   -1.1532   -1.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7954   -1.3448   -0.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8596    0.5603   -0.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  1
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  6
  8 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 19  2  1  0
 22  2  1  0
 17  6  1  0
 17 11  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  6
  5 34  1  0
  8 35  1  6
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 12 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 18 45  1  0
 18 46  1  0
 18 47  1  0
 19 48  1  1
 20 49  1  0
 20 50  1  0
 21 51  1  0
 21 52  1  0
 23 53  1  0
 26 54  1  0
 26 55  1  0
 27 56  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 687                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  F   UNK     0       7.728   0.573   0.000  0.00  0.00           F+0
HETATM    2  O   UNK     0      12.369   2.868   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       7.384   1.704   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      13.932   3.838   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      16.743   2.580   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       3.080  -3.767   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      11.385   0.934   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.385  -0.606   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.052  -1.376   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.718  -0.606   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.842   1.403   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.052   1.704   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.317  -1.387   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.718   0.934   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.842  -1.076   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.741   0.164   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.076  -2.980   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.385   2.474   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.304  -2.991   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.693  -3.793   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.889  -0.518   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.801   0.064   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.090   2.306   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.430  -1.331   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.864  -3.838   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.417  -3.002   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      15.496   1.677   0.000  0.00  0.00           C+0
HETATM   28  H   UNK     0      11.516  -1.832   0.000  0.00  0.00           H+0
HETATM   29  H   UNK     0      11.123  -1.984   0.000  0.00  0.00           H+0
CONECT    1   10                                                            
CONECT    2   11                                                            
CONECT    3   14                                                            
CONECT    4   23                                                            
CONECT    5   27                                                            
CONECT    6   26                                                            
CONECT    7    8   11   12   18                                             
CONECT    8    7    9   15   28                                             
CONECT    9    8   10   17   29                                             
CONECT   10    1    9   13   14                                             
CONECT   11    2    7   16   23                                             
CONECT   12    7   14                                                       
CONECT   13   10   19   21   22                                             
CONECT   14    3   10   12                                                  
CONECT   15    8   16                                                       
CONECT   16   11   15                                                       
CONECT   17    9   20                                                       
CONECT   18    7                                                            
CONECT   19   13   20   25                                                  
CONECT   20   17   19                                                       
CONECT   21   13   24                                                       
CONECT   22   13                                                            
CONECT   23    4   11   27                                                  
CONECT   24   21   26                                                       
CONECT   25   19   26                                                       
CONECT   26    6   24   25                                                  
CONECT   27    5   23                                                       
CONECT   28    8                                                            
CONECT   29    9                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

COMPND    HMDB0014825
HETATM    1  C1  UNL     1       1.779   1.189  -0.815  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.733  -0.160  -0.167  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.025  -1.129  -1.048  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.439  -0.951  -1.139  1.00  0.00           C  
HETATM    5  O1  UNL     1      -0.692  -0.217  -2.322  1.00  0.00           O  
HETATM    6  C5  UNL     1      -1.146  -0.438   0.047  1.00  0.00           C  
HETATM    7  F1  UNL     1      -1.387  -1.535   0.892  1.00  0.00           F  
HETATM    8  C6  UNL     1      -0.324   0.523   0.910  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.057   0.580   2.257  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.441   1.121   2.142  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.144   0.732   0.915  1.00  0.00           C  
HETATM   12  C10 UNL     1      -4.447   0.934   0.859  1.00  0.00           C  
HETATM   13  C11 UNL     1      -5.173   0.558  -0.348  1.00  0.00           C  
HETATM   14  O2  UNL     1      -6.200   1.180  -0.742  1.00  0.00           O  
HETATM   15  C12 UNL     1      -4.724  -0.592  -1.176  1.00  0.00           C  
HETATM   16  C13 UNL     1      -3.379  -1.065  -0.671  1.00  0.00           C  
HETATM   17  C14 UNL     1      -2.499   0.125  -0.281  1.00  0.00           C  
HETATM   18  C15 UNL     1      -2.494   1.175  -1.350  1.00  0.00           C  
HETATM   19  C16 UNL     1       0.966  -0.153   1.144  1.00  0.00           C  
HETATM   20  C17 UNL     1       1.925   0.475   2.065  1.00  0.00           C  
HETATM   21  C18 UNL     1       3.161  -0.376   1.796  1.00  0.00           C  
HETATM   22  C19 UNL     1       3.085  -0.627   0.296  1.00  0.00           C  
HETATM   23  O3  UNL     1       3.220  -1.983   0.005  1.00  0.00           O  
HETATM   24  C20 UNL     1       4.208   0.117  -0.314  1.00  0.00           C  
HETATM   25  O4  UNL     1       4.275   1.314  -0.172  1.00  0.00           O  
HETATM   26  C21 UNL     1       5.245  -0.586  -1.095  1.00  0.00           C  
HETATM   27  O5  UNL     1       6.198   0.317  -1.570  1.00  0.00           O  
HETATM   28  H1  UNL     1       2.046   2.013  -0.134  1.00  0.00           H  
HETATM   29  H2  UNL     1       2.504   1.096  -1.676  1.00  0.00           H  
HETATM   30  H3  UNL     1       0.817   1.431  -1.269  1.00  0.00           H  
HETATM   31  H4  UNL     1       1.259  -2.162  -0.657  1.00  0.00           H  
HETATM   32  H5  UNL     1       1.482  -1.112  -2.066  1.00  0.00           H  
HETATM   33  H6  UNL     1      -0.871  -1.973  -1.372  1.00  0.00           H  
HETATM   34  H7  UNL     1      -0.418  -0.807  -3.075  1.00  0.00           H  
HETATM   35  H8  UNL     1      -0.252   1.520   0.473  1.00  0.00           H  
HETATM   36  H9  UNL     1      -1.138  -0.494   2.576  1.00  0.00           H  
HETATM   37  H10 UNL     1      -0.485   1.190   2.982  1.00  0.00           H  
HETATM   38  H11 UNL     1      -3.033   0.687   3.002  1.00  0.00           H  
HETATM   39  H12 UNL     1      -2.461   2.221   2.325  1.00  0.00           H  
HETATM   40  H13 UNL     1      -5.017   1.369   1.668  1.00  0.00           H  
HETATM   41  H14 UNL     1      -5.457  -1.422  -1.130  1.00  0.00           H  
HETATM   42  H15 UNL     1      -4.593  -0.330  -2.241  1.00  0.00           H  
HETATM   43  H16 UNL     1      -2.888  -1.710  -1.418  1.00  0.00           H  
HETATM   44  H17 UNL     1      -3.541  -1.659   0.248  1.00  0.00           H  
HETATM   45  H18 UNL     1      -1.552   1.754  -1.415  1.00  0.00           H  
HETATM   46  H19 UNL     1      -3.285   1.957  -1.146  1.00  0.00           H  
HETATM   47  H20 UNL     1      -2.804   0.769  -2.358  1.00  0.00           H  
HETATM   48  H21 UNL     1       0.788  -1.198   1.455  1.00  0.00           H  
HETATM   49  H22 UNL     1       1.615   0.405   3.127  1.00  0.00           H  
HETATM   50  H23 UNL     1       2.200   1.508   1.836  1.00  0.00           H  
HETATM   51  H24 UNL     1       4.089   0.109   2.101  1.00  0.00           H  
HETATM   52  H25 UNL     1       2.976  -1.351   2.327  1.00  0.00           H  
HETATM   53  H26 UNL     1       3.270  -2.050  -0.982  1.00  0.00           H  
HETATM   54  H27 UNL     1       4.820  -1.153  -1.959  1.00  0.00           H  
HETATM   55  H28 UNL     1       5.795  -1.345  -0.481  1.00  0.00           H  
HETATM   56  H29 UNL     1       6.860   0.560  -0.860  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3   19   22
CONECT    3    4   31   32
CONECT    4    5    6   33
CONECT    5   34
CONECT    6    7    8   17
CONECT    8    9   19   35
CONECT    9   10   36   37
CONECT   10   11   38   39
CONECT   11   12   12   17
CONECT   12   13   40
CONECT   13   14   14   15
CONECT   15   16   41   42
CONECT   16   17   43   44
CONECT   17   18
CONECT   18   45   46   47
CONECT   19   20   48
CONECT   20   21   49   50
CONECT   21   22   51   52
CONECT   22   23   24
CONECT   23   53
CONECT   24   25   25   26
CONECT   26   27   54   55
CONECT   27   56
END

HMDB0014825
     RDKit          3D
Fludrocortisone
 56 59  0  0  0  0  0  0  0  0999 V2000
    1.7791    1.1895   -0.8150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7326   -0.1596   -0.1669 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0252   -1.1290   -1.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4394   -0.9510   -1.1388 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6922   -0.2166   -2.3219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1462   -0.4377    0.0472 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3873   -1.5348    0.8917 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3238    0.5231    0.9103 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0568    0.5802    2.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4411    1.1206    2.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1444    0.7322    0.9149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4468    0.9344    0.8590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1729    0.5584   -0.3483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1996    1.1805   -0.7416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7237   -0.5921   -1.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3788   -1.0655   -0.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4994    0.1246   -0.2808 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4940    1.1750   -1.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9663   -0.1527    1.1443 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9254    0.4751    2.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1610   -0.3757    1.7960 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0854   -0.6269    0.2955 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2197   -1.9832    0.0055 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2076    0.1171   -0.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2754    1.3144   -0.1724 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2453   -0.5863   -1.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1980    0.3169   -1.5704 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0465    2.0134   -0.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5036    1.0955   -1.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8166    1.4313   -1.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2586   -2.1625   -0.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4816   -1.1120   -2.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8714   -1.9729   -1.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4175   -0.8073   -3.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2518    1.5197    0.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1379   -0.4943    2.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4848    1.1900    2.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0333    0.6872    3.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4615    2.2213    2.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0171    1.3694    1.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4570   -1.4219   -1.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5925   -0.3296   -2.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8884   -1.7101   -1.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5406   -1.6591    0.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5516    1.7539   -1.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2849    1.9573   -1.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8037    0.7691   -2.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7880   -1.1981    1.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6149    0.4048    3.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2000    1.5078    1.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0894    0.1095    2.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9755   -1.3508    2.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2696   -2.0500   -0.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8200   -1.1532   -1.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7954   -1.3448   -0.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8596    0.5603   -0.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  1
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  6
  8 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 19  2  1  0
 22  2  1  0
 17  6  1  0
 17 11  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  6
  5 34  1  0
  8 35  1  6
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 12 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 18 45  1  0
 18 46  1  0
 18 47  1  0
 19 48  1  1
 20 49  1  0
 20 50  1  0
 21 51  1  0
 21 52  1  0
 23 53  1  0
 26 54  1  0
 26 55  1  0
 27 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
9ALPHA-FLUOROCORTISOL	ChEBI
Fludrocortisona	ChEBI
Fludrocortisonum	ChEBI
Astonin-H	Kegg
9a-FLUOROCORTISOL	Generator
9Α-fluorocortisol	Generator
9 Fluoro 17 hydroxycortisone	HMDB
9 Fluorohydrocortisone	HMDB
9 alpha Fluorohydrocortisone	HMDB
9 alpha-Fluorohydrocortisone	HMDB
9-Fluorocortisol	HMDB
9-Fluorohydrocortisone	HMDB
Astonin H	HMDB
Merck brand OF fludrocortisone	HMDB
9 Fluorocortisol	HMDB
9 alpha Fludrohydrocortisone	HMDB
9 alpha Fluoro 17 hydroxycorticosterone	HMDB
9 alpha-Fluoro-17-hydroxycorticosterone	HMDB
Astonin merck	HMDB
9-Fluoro-17-hydroxycortisone	HMDB
Astonin	HMDB
FCOL	HMDB
Merck, astonin	HMDB

Chemical Formula

C₂₁H₂₉FO₅

Average Molecular Weight

380.4504

Monoisotopic Molecular Weight

380.199902243

IUPAC Name

(1R,2S,10S,11S,14R,15S,17S)-1-fluoro-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one

Traditional Name

fludrocortisone

CAS Registry Number

127-31-1

SMILES

[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)CC[C@]12C

InChI Identifier

InChI=1S/C21H29FO5/c1-18-7-5-13(24)9-12(18)3-4-15-14-6-8-20(27,17(26)11-23)19(14,2)10-16(25)21(15,18)22/h9,14-16,23,25,27H,3-8,10-11H2,1-2H3/t14-,15-,16-,18-,19-,20-,21-/m0/s1

InChI Key

AAXVEMMRQDVLJB-BULBTXNYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 21-hydroxysteroids. These are steroids carrying a hydroxyl group at the 21-position of the steroid backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Hydroxysteroids

Direct Parent

21-hydroxysteroids

Alternative Parents

Substituents

Progestogin-skeleton
21-hydroxysteroid
Pregnane-skeleton
20-oxosteroid
3-oxo-delta-4-steroid
3-oxosteroid
17-hydroxysteroid
11-hydroxysteroid
11-beta-hydroxysteroid
9-halo-steroid
Halo-steroid
Oxosteroid
Delta-4-steroid
Cyclohexenone
Alpha-hydroxy ketone
Cyclic alcohol
Tertiary alcohol
Ketone
Fluorohydrin
Halohydrin
Secondary alcohol
Cyclic ketone
Organooxygen compound
Alcohol
Primary alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Alkyl halide
Alkyl fluoride
Organohalogen compound
Organofluoride
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

11beta-hydroxy steroid (CHEBI:50885 )
17alpha-hydroxy steroid (CHEBI:50885 )
3-oxo Delta(4)-steroid (CHEBI:50885 )
20-oxo steroid (CHEBI:50885 )
fluorinated steroid (CHEBI:50885 )
mineralocorticoid (CHEBI:50885 )
21-hydroxy steroid (CHEBI:50885 )
C21-steroid (CHEBI:50885 )
C21 steroids (gluco/mineralocorticoids, progestogens) and derivatives (C07004 )
C21 steroids (gluco/mineralocorticoids, progestogins) and derivatives (LMST02030103 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Excreta

Biofluid or Excreta

Urine (PMID: 21059682)

Cellular substructure

Source

Exogenous

Exogenous (HMDB: HMDB0014825)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.22 g/L	Not Available
LogP	0.3	Not Available

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M+H]+	Not Available	189.711	http://allccs.zhulab.cn/database/detail?ID=AllCCS00001184

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.22 g/L	ALOGPS
logP	1.35	ALOGPS
logP	1.32	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	12.55	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	94.83 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	96.93 m³·mol⁻¹	ChemAxon
Polarizability	39.6 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]-	220.949	30932474
DeepCCS	[M+Na]+	195.602	30932474
AllCCS	[M+H]+	190.8	32859911
AllCCS	[M+H-H2O]+	188.3	32859911
AllCCS	[M+NH4]+	193.1	32859911
AllCCS	[M+Na]+	193.7	32859911
AllCCS	[M-H]-	194.1	32859911
AllCCS	[M+Na-2H]-	194.6	32859911
AllCCS	[M+HCOO]-	195.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	4.86 minutes	32390414
Predicted by Siyang on May 30, 2022	11.9672 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.39 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2392.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	195.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	171.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	169.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	161.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	490.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	486.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	116.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	941.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	419.8 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1391.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	291.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	389.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	330.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	237.5 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	85.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Fludrocortisone	[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)CC[C@]12C	3858.2	Standard polar	33892256
Fludrocortisone	[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)CC[C@]12C	2902.2	Standard non polar	33892256
Fludrocortisone	[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)CC[C@]12C	2976.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Fludrocortisone,1TMS,isomer #1	C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O[Si](C)(C)C)C(=O)CO	3362.1	Semi standard non polar	33892256
Fludrocortisone,1TMS,isomer #2	C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO[Si](C)(C)C	3352.5	Semi standard non polar	33892256
Fludrocortisone,1TMS,isomer #3	C[C@]12C[C@H](O[Si](C)(C)C)[C@@]3(F)[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO	3309.1	Semi standard non polar	33892256
Fludrocortisone,1TMS,isomer #4	C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=CO)O[Si](C)(C)C	3280.7	Semi standard non polar	33892256
Fludrocortisone,1TMS,isomer #5	C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO	3284.0	Semi standard non polar	33892256
Fludrocortisone,2TMS,isomer #1	C[C@]12C[C@H](O[Si](C)(C)C)[C@@]3(F)[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O[Si](C)(C)C)C(=O)CO	3284.3	Semi standard non polar	33892256
Fludrocortisone,2TMS,isomer #10	C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=CO)O[Si](C)(C)C	3178.5	Semi standard non polar	33892256
Fludrocortisone,2TMS,isomer #2	C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O[Si](C)(C)C)C(=O)CO[Si](C)(C)C	3369.4	Semi standard non polar	33892256
Fludrocortisone,2TMS,isomer #3	C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@]2(O[Si](C)(C)C)C(=O)CO	3268.4	Semi standard non polar	33892256
Fludrocortisone,2TMS,isomer #4	C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O[Si](C)(C)C)C(=CO)O[Si](C)(C)C	3262.3	Semi standard non polar	33892256
Fludrocortisone,2TMS,isomer #5	C[C@]12C[C@H](O[Si](C)(C)C)[C@@]3(F)[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO[Si](C)(C)C	3277.2	Semi standard non polar	33892256
Fludrocortisone,2TMS,isomer #6	C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO[Si](C)(C)C	3268.9	Semi standard non polar	33892256
Fludrocortisone,2TMS,isomer #7	C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3267.9	Semi standard non polar	33892256
Fludrocortisone,2TMS,isomer #8	C[C@]12C[C@H](O[Si](C)(C)C)[C@@]3(F)[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO	3210.5	Semi standard non polar	33892256
Fludrocortisone,2TMS,isomer #9	C[C@]12C[C@H](O[Si](C)(C)C)[C@@]3(F)[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=CO)O[Si](C)(C)C	3217.1	Semi standard non polar	33892256
Fludrocortisone,3TMS,isomer #1	C[C@]12C[C@H](O[Si](C)(C)C)[C@@]3(F)[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O[Si](C)(C)C)C(=O)CO[Si](C)(C)C	3292.1	Semi standard non polar	33892256
Fludrocortisone,3TMS,isomer #10	C[C@]12C[C@H](O[Si](C)(C)C)[C@@]3(F)[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=CO)O[Si](C)(C)C	3093.1	Semi standard non polar	33892256
Fludrocortisone,3TMS,isomer #2	C[C@]12C[C@H](O[Si](C)(C)C)[C@@]3(F)[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@]2(O[Si](C)(C)C)C(=O)CO	3192.8	Semi standard non polar	33892256
Fludrocortisone,3TMS,isomer #3	C[C@]12C[C@H](O[Si](C)(C)C)[C@@]3(F)[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O[Si](C)(C)C)C(=CO)O[Si](C)(C)C	3193.6	Semi standard non polar	33892256
Fludrocortisone,3TMS,isomer #4	C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@]2(O[Si](C)(C)C)C(=O)CO[Si](C)(C)C	3265.7	Semi standard non polar	33892256
Fludrocortisone,3TMS,isomer #5	C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3248.4	Semi standard non polar	33892256
Fludrocortisone,3TMS,isomer #6	C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@]2(O[Si](C)(C)C)C(=CO)O[Si](C)(C)C	3160.0	Semi standard non polar	33892256
Fludrocortisone,3TMS,isomer #7	C[C@]12C[C@H](O[Si](C)(C)C)[C@@]3(F)[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO[Si](C)(C)C	3168.4	Semi standard non polar	33892256
Fludrocortisone,3TMS,isomer #8	C[C@]12C[C@H](O[Si](C)(C)C)[C@@]3(F)[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3186.8	Semi standard non polar	33892256
Fludrocortisone,3TMS,isomer #9	C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3145.0	Semi standard non polar	33892256
Fludrocortisone,4TMS,isomer #1	C[C@]12C[C@H](O[Si](C)(C)C)[C@@]3(F)[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@]2(O[Si](C)(C)C)C(=O)CO[Si](C)(C)C	3186.6	Semi standard non polar	33892256
Fludrocortisone,4TMS,isomer #1	C[C@]12C[C@H](O[Si](C)(C)C)[C@@]3(F)[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@]2(O[Si](C)(C)C)C(=O)CO[Si](C)(C)C	3261.8	Standard non polar	33892256
Fludrocortisone,4TMS,isomer #1	C[C@]12C[C@H](O[Si](C)(C)C)[C@@]3(F)[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@]2(O[Si](C)(C)C)C(=O)CO[Si](C)(C)C	3276.5	Standard polar	33892256
Fludrocortisone,4TMS,isomer #2	C[C@]12C[C@H](O[Si](C)(C)C)[C@@]3(F)[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3195.8	Semi standard non polar	33892256
Fludrocortisone,4TMS,isomer #2	C[C@]12C[C@H](O[Si](C)(C)C)[C@@]3(F)[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3221.4	Standard non polar	33892256
Fludrocortisone,4TMS,isomer #2	C[C@]12C[C@H](O[Si](C)(C)C)[C@@]3(F)[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3318.9	Standard polar	33892256
Fludrocortisone,4TMS,isomer #3	C[C@]12C[C@H](O[Si](C)(C)C)[C@@]3(F)[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@]2(O[Si](C)(C)C)C(=CO)O[Si](C)(C)C	3115.3	Semi standard non polar	33892256
Fludrocortisone,4TMS,isomer #3	C[C@]12C[C@H](O[Si](C)(C)C)[C@@]3(F)[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@]2(O[Si](C)(C)C)C(=CO)O[Si](C)(C)C	3199.9	Standard non polar	33892256
Fludrocortisone,4TMS,isomer #3	C[C@]12C[C@H](O[Si](C)(C)C)[C@@]3(F)[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@]2(O[Si](C)(C)C)C(=CO)O[Si](C)(C)C	3354.7	Standard polar	33892256
Fludrocortisone,4TMS,isomer #4	C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@]2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3145.5	Semi standard non polar	33892256
Fludrocortisone,4TMS,isomer #4	C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@]2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3316.3	Standard non polar	33892256
Fludrocortisone,4TMS,isomer #4	C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@]2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3417.5	Standard polar	33892256
Fludrocortisone,4TMS,isomer #5	C[C@]12C[C@H](O[Si](C)(C)C)[C@@]3(F)[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3074.5	Semi standard non polar	33892256
Fludrocortisone,4TMS,isomer #5	C[C@]12C[C@H](O[Si](C)(C)C)[C@@]3(F)[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3236.5	Standard non polar	33892256
Fludrocortisone,4TMS,isomer #5	C[C@]12C[C@H](O[Si](C)(C)C)[C@@]3(F)[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3438.0	Standard polar	33892256
Fludrocortisone,5TMS,isomer #1	C[C@]12C[C@H](O[Si](C)(C)C)[C@@]3(F)[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@]2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3082.8	Semi standard non polar	33892256
Fludrocortisone,5TMS,isomer #1	C[C@]12C[C@H](O[Si](C)(C)C)[C@@]3(F)[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@]2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3253.7	Standard non polar	33892256
Fludrocortisone,5TMS,isomer #1	C[C@]12C[C@H](O[Si](C)(C)C)[C@@]3(F)[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@]2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3289.7	Standard polar	33892256
Fludrocortisone,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@]1(C(=O)CO)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	3598.2	Semi standard non polar	33892256
Fludrocortisone,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	3615.5	Semi standard non polar	33892256
Fludrocortisone,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@H]1C[C@@]2(C)[C@@H](CC[C@]2(O)C(=O)CO)[C@@H]2CCC3=CC(=O)CC[C@]3(C)[C@@]12F	3543.3	Semi standard non polar	33892256
Fludrocortisone,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=CO)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	3528.1	Semi standard non polar	33892256
Fludrocortisone,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F	3532.6	Semi standard non polar	33892256
Fludrocortisone,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	3851.8	Semi standard non polar	33892256
Fludrocortisone,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CC[C@](O)(C(=CO)O[Si](C)(C)C(C)(C)C)[C@@]3(C)C[C@H](O)[C@@]12F	3632.1	Semi standard non polar	33892256
Fludrocortisone,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@H]1C[C@@]2(C)[C@@H](CC[C@]2(O[Si](C)(C)C(C)(C)C)C(=O)CO)[C@@H]2CCC3=CC(=O)CC[C@]3(C)[C@@]12F	3731.9	Semi standard non polar	33892256
Fludrocortisone,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=CO)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	3739.8	Semi standard non polar	33892256
Fludrocortisone,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CC[C@](O[Si](C)(C)C(C)(C)C)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F	3734.5	Semi standard non polar	33892256
Fludrocortisone,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C	3748.9	Semi standard non polar	33892256
Fludrocortisone,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	3739.1	Semi standard non polar	33892256
Fludrocortisone,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	3715.0	Semi standard non polar	33892256
Fludrocortisone,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=CO)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C	3673.9	Semi standard non polar	33892256
Fludrocortisone,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]12F	3645.5	Semi standard non polar	33892256
Fludrocortisone,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C	3961.4	Semi standard non polar	33892256
Fludrocortisone,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CC[C@](O)(C(=CO)O[Si](C)(C)C(C)(C)C)[C@@]3(C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]12F	3763.6	Semi standard non polar	33892256
Fludrocortisone,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	3932.0	Semi standard non polar	33892256
Fludrocortisone,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	3899.9	Semi standard non polar	33892256
Fludrocortisone,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=CO)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C	3880.8	Semi standard non polar	33892256
Fludrocortisone,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CC[C@](O[Si](C)(C)C(C)(C)C)(C(=O)CO)[C@@]3(C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]12F	3835.3	Semi standard non polar	33892256
Fludrocortisone,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CC[C@](O[Si](C)(C)C(C)(C)C)(C(=CO)O[Si](C)(C)C(C)(C)C)[C@@]3(C)C[C@H](O)[C@@]12F	3827.3	Semi standard non polar	33892256
Fludrocortisone,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C	3838.2	Semi standard non polar	33892256
Fludrocortisone,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@@]3(F)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C	3792.5	Semi standard non polar	33892256
Fludrocortisone,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	3796.8	Semi standard non polar	33892256
Fludrocortisone,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C	4035.6	Semi standard non polar	33892256
Fludrocortisone,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C	4043.6	Standard non polar	33892256
Fludrocortisone,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C	3583.2	Standard polar	33892256
Fludrocortisone,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@@]3(F)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C	3983.4	Semi standard non polar	33892256
Fludrocortisone,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@@]3(F)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C	4065.2	Standard non polar	33892256
Fludrocortisone,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@@]3(F)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C	3556.8	Standard polar	33892256
Fludrocortisone,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	3982.5	Semi standard non polar	33892256
Fludrocortisone,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	4066.6	Standard non polar	33892256
Fludrocortisone,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	3667.4	Standard polar	33892256
Fludrocortisone,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CC[C@](O[Si](C)(C)C(C)(C)C)(C(=CO)O[Si](C)(C)C(C)(C)C)[C@@]3(C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]12F	3944.0	Semi standard non polar	33892256
Fludrocortisone,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CC[C@](O[Si](C)(C)C(C)(C)C)(C(=CO)O[Si](C)(C)C(C)(C)C)[C@@]3(C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]12F	3972.4	Standard non polar	33892256
Fludrocortisone,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CC[C@](O[Si](C)(C)C(C)(C)C)(C(=CO)O[Si](C)(C)C(C)(C)C)[C@@]3(C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]12F	3620.6	Standard polar	33892256
Fludrocortisone,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@@]3(F)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C	3891.2	Semi standard non polar	33892256
Fludrocortisone,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@@]3(F)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C	3998.9	Standard non polar	33892256
Fludrocortisone,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@@]3(F)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C	3699.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Fludrocortisone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0c11-2923000000-2aa4b6ff5d62976e9db5	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fludrocortisone GC-MS (3 TMS) - 70eV, Positive	splash10-001i-1931370000-6ab908399e845fb3f5db	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fludrocortisone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fludrocortisone 10V, Positive-QTOF	splash10-01q9-0009000000-358ba8da7efea797ef9c	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fludrocortisone 20V, Positive-QTOF	splash10-0il1-0039000000-828e7d24d805a3db14b4	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fludrocortisone 40V, Positive-QTOF	splash10-00di-1393000000-bcf8ad7731a364976384	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fludrocortisone 10V, Negative-QTOF	splash10-004i-0009000000-6ea1f80529bc7fafe110	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fludrocortisone 20V, Negative-QTOF	splash10-0ofr-1009000000-b3794673f6ad15f0368d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fludrocortisone 40V, Negative-QTOF	splash10-0a4i-8049000000-0e628f8cf74913944ed0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fludrocortisone 10V, Positive-QTOF	splash10-001i-0009000000-f7a23160ed818a38a6a1	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fludrocortisone 20V, Positive-QTOF	splash10-01q9-0449000000-eb583cc92284e7d49287	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fludrocortisone 40V, Positive-QTOF	splash10-0059-3290000000-bf91e132fe726e3ff41e	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fludrocortisone 10V, Negative-QTOF	splash10-0092-0009000000-93aee2b3ad776fb93877	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fludrocortisone 20V, Negative-QTOF	splash10-006t-0009000000-081e2b1db98e25b6f118	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fludrocortisone 40V, Negative-QTOF	splash10-0g4i-0009000000-90e46236335a9d6a29ca	2021-10-11	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00687	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00687	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB00687

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

29111

KEGG Compound ID

C07004

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Fludrocortisone

METLIN ID

Not Available

PubChem Compound

31378

PDB ID

ZK5

ChEBI ID

50885

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Enzymes

Enzyme Details

1. Androgen receptor

General function:: Involved in DNA binding
Specific function:: Steroid hormone receptors are ligand-activated transcription factors that regulate eukaryotic gene expression and affect cellular proliferation and differentiation in target tissues. Transcription factor activity is modulated by bound coactivator and corepressor proteins. Transcription activation is down-regulated by NR0B2. Activated, but not phosphorylated, by HIPK3
Gene Name:: AR
Uniprot ID:: P10275
Molecular weight:: 98987.9

References

Krishnan AV, Zhao XY, Swami S, Brive L, Peehl DM, Ely KR, Feldman D: A glucocorticoid-responsive mutant androgen receptor exhibits unique ligand specificity: therapeutic implications for androgen-independent prostate cancer. Endocrinology. 2002 May;143(5):1889-900. [PubMed:11956172 ]
Matias PM, Carrondo MA, Coelho R, Thomaz M, Zhao XY, Wegg A, Crusius K, Egner U, Donner P: Structural basis for the glucocorticoid response in a mutant human androgen receptor (AR(ccr)) derived from an androgen-independent prostate cancer. J Med Chem. 2002 Mar 28;45(7):1439-46. [PubMed:11906285 ]

Enzyme Details

2. Mineralocorticoid receptor

General function:: Involved in sequence-specific DNA binding transcription factor activity
Specific function:: Receptor for both mineralocorticoids (MC) such as aldosterone and glucocorticoids (GC) such as corticosterone or cortisol. Binds to mineralocorticoid response elements (MRE) and transactivates target genes. The effect of MC is to increase ion and water transport and thus raise extracellular fluid volume and blood pressure and lower potassium levels
Gene Name:: NR3C2
Uniprot ID:: P08235
Molecular weight:: 107066.6

References

Otte C, Jahn H, Yassouridis A, Arlt J, Stober N, Maass P, Wiedemann K, Kellner M: The mineralocorticoid receptor agonist, fludrocortisone, inhibits pituitary-adrenal activity in humans after pre-treatment with metyrapone. Life Sci. 2003 Aug 22;73(14):1835-45. [PubMed:12888122 ]
Oelkers W, Buchen S, Diederich S, Krain J, Muhme S, Schoneshofer M: Impaired renal 11 beta-oxidation of 9 alpha-fluorocortisol: an explanation for its mineralocorticoid potency. J Clin Endocrinol Metab. 1994 Apr;78(4):928-32. [PubMed:8157723 ]
Young MJ, Funder JW: Mineralocorticoids, salt, hypertension: effects on the heart. Steroids. 1996 Apr;61(4):233-5. [PubMed:8733007 ]
Kingsley-Kallesen M, Mukhopadhyay SS, Wyszomierski SL, Schanler S, Schutz G, Rosen JM: The mineralocorticoid receptor may compensate for the loss of the glucocorticoid receptor at specific stages of mammary gland development. Mol Endocrinol. 2002 Sep;16(9):2008-18. [PubMed:12198239 ]
Buckley TM, Mullen BC, Schatzberg AF: The acute effects of a mineralocorticoid receptor (MR) agonist on nocturnal hypothalamic-adrenal-pituitary (HPA) axis activity in healthy controls. Psychoneuroendocrinology. 2007 Sep-Nov;32(8-10):859-64. Epub 2007 Jul 30. [PubMed:17666187 ]
Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [PubMed:11752352 ]

Showing metabocard for Fludrocortisone (HMDB0014825)

MOL for HMDB0014825 (Fludrocortisone)

3D MOL for HMDB0014825 (Fludrocortisone)

3D SDF for HMDB0014825 (Fludrocortisone)

3D-SDF for HMDB0014825 (Fludrocortisone)

PDB for HMDB0014825 (Fludrocortisone)

3D PDB for HMDB0014825 (Fludrocortisone)

SMILES for HMDB0014825 (Fludrocortisone)

INCHI for HMDB0014825 (Fludrocortisone)

Structure for HMDB0014825 (Fludrocortisone)

3D Structure for HMDB0014825 (Fludrocortisone)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

References

References