Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	49997
Common Name:	Embelin
Systematic Name:	2,5-dihydroxy-3-undecylcyclohexa-2,5-diene-1,4-dione
RefMet Name:	Embelin
Synonyms:	Embelin [PubChem Synonyms]
Exact Mass:	294.1831 (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:	C17H26O4
InChIKey:	IRSFLDGTOHBADP-UHFFFAOYSA-N
ClassyFire superclass:	Organic oxygen compounds [C0004603]
ClassyFire class:	Organooxygen compounds [C0000323]
ClassyFire subclass:	Carbonyl compounds [C0001831]
ClassyFire direct parent:	P-benzoquinones [C0002494]
MoNA MS spectra:	View MS spectra
SMILES:	CCCCCCCCCCCC1=C(C(=O)C=C(C1=O)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	3218
LIPID MAPS ID:	LMPK15050006
CHEBI ID:	4778
HMDB ID:	HMDB0251767
KEGG ID:	C10342
EPA CompTox DB:	DTXCID30208815
Plant Metabolite Hub(Pmhub):	MS000021569

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