Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	204838
Common Name:	Hesperetin
Systematic Name:	5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one
Synonyms:	4'-Methyleriodictyol; 5,7,3'-Trihydroxy-4'-methoxyflavanone; 5,7,3'-Trihydroxy-4'-methoxyflavanone [PubChem Synonyms]
Exact Mass:	302.0790 (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:	C16H14O6
InChIKey:	AIONOLUJZLIMTK-UHFFFAOYSA-N
SMILES:	COc1ccc(cc1O)C1CC(=O)c2c(cc(cc2O1)O)O
Studies:	Available studies(via PubChem CID)

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External database links:

PubChem CID:	3593
PhytoHub ID:	PHUB000380

Calculated physicochemical properties:

No data available

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