Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38772
Common Name:	beta-Cortol
Systematic Name:	5beta-Pregnane-3alpha,11beta,17,20R,21-pentol
RefMet Name:	beta-Cortol
Synonyms:	[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-ZFOKFBPFSA-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)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	246164
LIPID MAPS ID:	LMST02030229
CHEBI ID:	89257
HMDB ID:	HMDB0005821
Chemspider ID:	215388

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