Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43735
Common Name:	5-(3',4'-dihydroxyphenyl)-gamma-valerolactone
Systematic Name:	5-[(3,4-dihydroxyphenyl)methyl]oxolan-2-one
RefMet Name:	5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone
Synonyms:	[PubChem Synonyms]
Exact Mass:	208.0736 (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:	C11H12O4
InChIKey:	ZNXXWTPQHVLMQT-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Phenols [C0000134]
ClassyFire subclass:	Benzenediols [C0001286]
ClassyFire direct parent:	Catechols [C0000135]
MoNA MS spectra:	View MS spectra
SMILES:	c1cc(c(cc1CC1CCC(=O)O1)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	152432
CHEBI ID:	400905
HMDB ID:	HMDB0240472
Chemspider ID:	134347
Plant Metabolite Hub(Pmhub):	MS000095720

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