Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	34666
Common Name:	5alpha,6alpha-24S,25-diepoxy-cholesterol
Systematic Name:	5alpha,6alpha-24S,25-diepoxy-cholestan-3beta-ol
RefMet Name:	5alpha,6alpha-24S,25-Diepoxy-cholesterol
Synonyms:	24,25-5,6 diepoxycholesterol [PubChem Synonyms]
Exact Mass:	416.3290 (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:	C27H44O3
InChIKey:	IUSLCYDEWITGFD-AISCQZDLSA-N
LIPID MAPS Category:	Sterol Lipids [ST]
LIPID MAPS mainclass:	Sterols [ST01]
LIPID MAPS subclass:	Cholesterol and derivatives [ST0101]
SMILES:	C[C@H](CC[C@H]1C(C)(C)O1)[C@H]1CC[C@H]2[C@@H]3C[C@H]4[C@]5(C[C@H](CC[C@]5(C)[C@H]3CC[C@]12C)O)O4
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:	10525982
LIPID MAPS ID:	LMST01010384
CHEBI ID:	79996
KEGG ID:	C15633
Plant Metabolite Hub(Pmhub):	MS000024699

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