Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43864
Common Name:	Isoeugenitol
Systematic Name:	5,7-dihydroxy-2,8-dimethyl-4H-chromen-4-one
RefMet Name:	Isoeugenitol
Synonyms:	[PubChem Synonyms]
Exact Mass:	206.0579 (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:	C11H10O4
InChIKey:	XSSGQRFNGHRFBC-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Benzopyrans [C0000123]
ClassyFire subclass:	1-benzopyrans [C0003410]
ClassyFire direct parent:	Chromones [C0000144]
MoNA MS spectra:	View MS spectra
SMILES:	Cc1cc(=O)c2c(cc(c(C)c2o1)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5318562
CHEBI ID:	895319
HMDB ID:	HMDB0029472
Chemspider ID:	4477104
Plant Metabolite Hub(Pmhub):	MS000176708

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