Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	34969
Common Name:	(3beta,24R,24'R)-fucosterol epoxide
Systematic Name:	24R,28R-epoxystigmast-5-en-3beta-ol
RefMet Name:	(3beta,24R,24'R)-Fucosterol epoxide
Synonyms:	(24R,24'R)-Fucosterol epoxide; (24R,28R)-Fucosterol epoxide; (24R,28R)-24,28-epoxystigmast-5-en-3beta-ol [PubChem Synonyms]
Exact Mass:	428.3654 (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:	C29H48O2
InChIKey:	XUBCLKHKJZCPFZ-UMKPQZCOSA-N
LIPID MAPS Category:	Sterol Lipids [ST]
LIPID MAPS mainclass:	Sterols [ST01]
LIPID MAPS subclass:	Stigmasterols and C24-ethyl derivatives [ST0104]
SMILES:	CC(C)[C@]1(CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O)[C@@H](C)O1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	440161
LIPID MAPS ID:	LMST01040151
CHEBI ID:	15577
KEGG ID:	C03910
MetaCyc ID:	CPD-51
Plant Metabolite Hub(Pmhub):	MS000018125

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