Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	49185
Common Name:	5-O-Methylembelin
Systematic Name:	2-hydroxy-5-methoxy-3-undecylcyclohexa-2,5-diene-1,4-dione
RefMet Name:	5-O-Methylembelin
Synonyms:	[PubChem Synonyms]
Exact Mass:	308.1988 (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:	C18H28O4
InChIKey:	KHBJLRRAMCJZLZ-UHFFFAOYSA-N
ClassyFire superclass:	Organic oxygen compounds [C0004603]
ClassyFire class:	Organooxygen compounds [C0000323]
ClassyFire subclass:	Carbonyl compounds [C0001831]
ClassyFire direct parent:	P-benzoquinones [C0002494]
SMILES:	CCCCCCCCCCCC1=C(C(=O)C=C(C1=O)OC)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	171489
LIPID MAPS ID:	LMPK15050007
CHEBI ID:	65842
HMDB ID:	HMDB0040867
KEGG ID:	C10373
Chemspider ID:	149914
EPA CompTox DB:	DTXCID00221112
Plant Metabolite Hub(Pmhub):	MS000021592

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