Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	34758
Common Name:	Fecosterol
Systematic Name:	24-methylene-5alpha-cholest-8-en-3beta-ol
RefMet Name:	Fecosterol
Synonyms:	24-methylene-cholest-8-en-3beta-ol [PubChem Synonyms]
Exact Mass:	398.3549 (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:	C28H46O
InChIKey:	SLQKYSPHBZMASJ-QKPORZECSA-N
LIPID MAPS Category:	Sterol Lipids [ST]
LIPID MAPS mainclass:	Sterols [ST01]
LIPID MAPS subclass:	Ergosterols and C24-methyl derivatives [ST0103]
NP-MRD NMR spectra:	View NMR spectra
SMILES:	CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@@H](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:	440371
LIPID MAPS ID:	LMST01030095
CHEBI ID:	17038
HMDB ID:	HMDB0304351
KEGG ID:	C04525
Natural Products Atlas ID:	NP014748
NP-MRD ID(NMR):	NP0021362
EPA CompTox DB:	DTXCID70220637
Plant Metabolite Hub(Pmhub):	MS000018379

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