Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	45427
Common Name:	cis-3 and trans-2-Hexenyl propionate
Systematic Name:	(2R,3S,4S)-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,4,5,7-tetrol
Synonyms:	[PubChem Synonyms]
Exact Mass:	290.0790 (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:	C15H14O6
InChIKey:	FSVMLWOLZHGCQX-SOUVJXGZSA-N
ClassyFire superclass:	Phenylpropanoids and polyketides [C0000261]
ClassyFire class:	Flavonoids [C0000334]
ClassyFire subclass:	Flavans [C0000337]
ClassyFire direct parent:	Leucoanthocyanidins [C0001138]
SMILES:	c1cc(ccc1[C@@H]1[C@H]([C@H](c2c(cc(cc2O1)O)O)O)O)O
Studies:	Available studies(via PubChem CID)

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External database links:

PubChem CID:	440073
CHEBI ID:	17343
HMDB ID:	HMDB0032322
KEGG ID:	C03648
Chemspider ID:	389080
Plant Metabolite Hub(Pmhub):	MS000018018

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