Structure database (LMSD)

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LM IDLMST05020020
Common Namecortisol 21-sulfate
Systematic Name11β,17-dihydroxy-3,20-dioxopregn-4-en-21-yl hydrogen sulfate
Synonyms(11β)-11,17-Dihydroxy-21-(sulfooxy)pregn-4-ene-3,20-dione; 11,17-Dihydroxy-4-
pregnene-3,20-dione-21-yl-sulfate; Cortisol 21-sulfate; Cortisol-21-sulfate;
cortisol 21-sulfate
Exact Mass
442.1661 (neutral)    Calculate m/z:
FormulaC21H30O8S
CategorySterol Lipids [ST]
Main ClassSteroid conjugates [ST05]
Sub ClassSulfates [ST0502]
PubChem CID102172
KEGG IDC02822
HMDB IDHMDB0062779
CHEBI ID16473
InChIKeyJOVLCJDINAUYJW-VWUMJDOOSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C21H30O8S/c1-19-7-5-13(22)9-12(19)3-4-14-15-6-8-21(25,17(24)11-29-30(26
,27)28)20(15,2)10-16(23)18(14)19/h9,14-16,18,23,25H,3-8,10-11H2,1-2H3,(H,26,27,2
8)/t14-,15-,16-,18+,19-,20-,21-/m0/s1
SMILESC1CC2[C@@](C)([C@@]3([H])[C@@H](O)C[C@@]4(C)[C@@]([H])(CC[C@@]4(C(=O)COS(=O)(=O)
O)O)[C@]13[H])CCC(=O)C=2
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms30Rings4Aromatic Rings0Rotatable Bonds4
 van der Waals
Molecular Volume
403.33Topological Polar
Surface Area
138.20Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
8
 logP3.72Molar
Refractivity
106.98