Structure database (LMSD)

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LM IDLMST02030001
Common NameCortisol (W)
Systematic Name11β,17,21-trihydroxypregn-4-ene-3,20-dione
SynonymsCortisol
Exact Mass
362.2093 (neutral)    Calculate m/z:
FormulaC21H30O5
CategorySterol Lipids [ST]
Main ClassSteroids [ST02]
Sub ClassC21 steroids (gluco/mineralocorticoids, progestogins) and derivatives [ST0203]
LIPIDBANK IDSST0244
PubChem CID5754
KEGG IDC00735
HMDB IDHMDB0000063
CHEBI ID17650
SWISSLIPIDS IDSLM:000485329
CAYMAN ID20739
InChIKeyJYGXADMDTFJGBT-VWUMJDOOSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,
2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-
,20-,21-/m0/s1
SMILES[C@]12(CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@]1(C)[C@](C(=O)CO)(O)CC[C@@]
21[H])[H]
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms26Rings4Aromatic Rings0Rotatable Bonds2
 van der Waals
Molecular Volume
358.45Topological Polar
Surface Area
94.83Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
5
 logP2.64Molar
Refractivity
96.66