Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	34764
Common Name:	Obtusifoliol
Systematic Name:	4alpha,14alpha-dimethyl-24-methylene-cholest-8-en-3beta-ol
Synonyms:	[PubChem Synonyms]
Exact Mass:	426.3862 (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:	C30H50O
InChIKey:	MMNYKQIDRZNIKT-VSADUBDNSA-N
LIPID MAPS Category:	Sterol Lipids [ST]
LIPID MAPS mainclass:	Sterols [ST01]
LIPID MAPS subclass:	Ergosterols and C24-methyl derivatives [ST0103]
SMILES:	CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@@]2(C)C3CC[C@H]4[C@H](C)[C@@H](O)CC[C@]4(C)C=3CC[C@@]21C
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	65252
LIPID MAPS ID:	LMST01030101
CHEBI ID:	17791
HMDB ID:	HMDB0001242
KEGG ID:	C01943
MetaCyc ID:	OBTUSIFOLIOL
EPA CompTox DB:	DTXCID60217490
Plant Metabolite Hub(Pmhub):	MS000250927

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