Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	34522
Common Name:	4alpha-hydroxymethyl-5alpha-cholesta-8-en-3beta-ol
Systematic Name:	4alpha-hydroxymethyl-5alpha-cholesta-8-en-3beta-ol
RefMet Name:	4alpha-Hydroxymethyl-5alpha-cholesta-8-en-3beta-ol
Synonyms:	[PubChem Synonyms]
Exact Mass:	416.3654 (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:	C28H48O2
InChIKey:	UPEGTKGKNWDIAN-NUESBDPTSA-N
LIPID MAPS Category:	Sterol Lipids [ST]
LIPID MAPS mainclass:	Sterols [ST01]
LIPID MAPS subclass:	Cholesterol and derivatives [ST0101]
SMILES:	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3CC[C@H]4[C@H](CO)[C@@H](O)CC[C@]4(C)C=3CC[C@@]21C
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	44263322
LIPID MAPS ID:	LMST01010235
CHEBI ID:	87053
HMDB ID:	HMDB0012173

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