Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	78619
Common Name:	2alpha-(Hydroxymethyl)-5alpha-androstane-3beta,17beta-diol
Systematic Name:	2alpha-(Hydroxymethyl)-5alpha-androstane-3beta,17beta-diol
RefMet Name:	2alpha-(Hydroxymethyl)-5alpha-androstane-3beta,17beta-diol
Synonyms:	[PubChem Synonyms]
Exact Mass:	322.2508 (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:	C20H34O3
InChIKey:	GMNUCAFZYMWGOG-GABTWMSCSA-N
LIPID MAPS Category:	Sterol Lipids
LIPID MAPS mainclass:	Steroids
LIPID MAPS subclass:	C19 Steroids
SMILES:	C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H]([C@@H](C[C@]34C)CO)O)[C@@H]1CC[C@@H]2O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	244947
CHEBI ID:	79494
KEGG ID:	C14970
Plant Metabolite Hub(Pmhub):	MS000024153

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