Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38265
Common Name:	alpha-Cortol
Systematic Name:	5beta-pregnane-3alpha, 11beta ,17, 20S, 21-pentol
RefMet Name:	Cortol
Synonyms:	Cortol; a-Cortol [PubChem Synonyms]
Exact Mass:	368.2563 (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:	C21H36O5
InChIKey:	FFPUNPBUZDTHJI-XPOJVAQCSA-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@]12CC[C@H](C[C@H]1CC[C@H]1[C@@H]3CC[C@]([C@H](CO)O)([C@@]3(C)C[C@@H]([C@H]21)O)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	246873
LIPID MAPS ID:	LMST02030228
CHEBI ID:	3898
HMDB ID:	HMDB0003180
KEGG ID:	C05482
Chemspider ID:	216069
METLIN ID:	3174
Plant Metabolite Hub(Pmhub):	MS000018739

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