Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	35472
Common Name:	18-Oxocortisol
Systematic Name:	(8S,9S,10R,11S,13R,14S,17S)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10-methyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-13-carbaldehyde
RefMet Name:	18-Oxocortisol
Synonyms:	[PubChem Synonyms]
Exact Mass:	376.1886 (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:	C21H28O6
InChIKey:	XUQWWIFROYJHCU-FJNAKSJRSA-N
LIPID MAPS Category:	Sterol Lipids [ST]
LIPID MAPS mainclass:	Steroids [ST02]
LIPID MAPS subclass:	C21 steroids (gluco/mineralocorticoids, progestogins) and derivatives [ST0203]
SMILES:	C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@@](C(=O)CO)([C@]3(C[C@@H]([C@H]21)O)C=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	44263344
LIPID MAPS ID:	LMST02030194
CHEBI ID:	89213
HMDB ID:	HMDB0000332
Chemspider ID:	24840619
METLIN ID:	5321

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