Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	35388
Common Name:	Cortisol
Systematic Name:	11beta,17,21-trihydroxypregn-4-ene-3,20-dione
RefMet Name:	Cortisol
Synonyms:	Cortisol [PubChem Synonyms]
Exact Mass:	362.2093 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C21H30O5
InChIKey:	JYGXADMDTFJGBT-VWUMJDOOSA-N
LIPID MAPS Category:	Sterol Lipids [ST]
LIPID MAPS mainclass:	Steroids [ST02]
LIPID MAPS subclass:	C21 steroids (gluco/mineralocorticoids, progestogins) and derivatives [ST0203]
Massbank MS spectra:	View MS spectra
SMILES:	C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@](C(=O)CO)([C@@]3(C)C[C@@H]([C@H]21)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5754
LIPID MAPS ID:	LMST02030001
CHEBI ID:	17650
HMDB ID:	HMDB0000063
KEGG ID:	C00735
Chemspider ID:	5551
MetaCyc ID:	CORTISOL
Plant Metabolite Hub(Pmhub):	MS000000558

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y