Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	34512
Common Name:	4,4-Dimethyl-5alpha-cholesta-8-en-3beta-ol
Systematic Name:	4,4-Dimethyl-5alpha-cholesta-8-en-3beta-ol
RefMet Name:	4,4-Dimethyl-5alpha-cholesta-8-en-3beta-ol
Synonyms:	4,4-Dimethyl-5a-cholesta-8-en-3b-ol [PubChem Synonyms]
Exact Mass:	414.3862 (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:	C29H50O
InChIKey:	FYHRVINOXYETMN-QGBOJXOESA-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]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@@H](C(C)(C)[C@@H]1CC3)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	12070223
LIPID MAPS ID:	LMST01010225
CHEBI ID:	87044
HMDB ID:	HMDB0304162

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