Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	70862
Common Name:	Montanol
Systematic Name:	(E,6R)-9-[(2S,3R,6E)-3-hydroxy-6-(2-hydroxyethylidene)-2-methyl-oxepan-2-yl]-2,3,6-trimethyl-non-3-en-5-one
RefMet Name:	Montanol
Synonyms:	C09137 [PubChem Synonyms]
Exact Mass:	352.2614 (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:	C21H36O4
InChIKey:	CFWFJIRDZVFKJB-GRZKGYEASA-N
LIPID MAPS Category:	Prenol Lipids
LIPID MAPS mainclass:	Isoprenoids
LIPID MAPS subclass:	C15 isoprenoids
SMILES:	CC(C)/C(=C/C(=O)[C@H](C)CCC[C@@]1(C)[C@@H](CC/C(=C\CO)/CO1)O)/C
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	11953925
CHEBI ID:	6991
KEGG ID:	C09137
Plant Metabolite Hub(Pmhub):	MS000020484

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