Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38395
Common Name:	3,4-Dihydroxyphenylacetaldehyde
Systematic Name:	2-(3,4-dihydroxyphenyl)acetaldehyde
RefMet Name:	3,4-Dihydroxyphenylacetaldehyde
Synonyms:	[PubChem Synonyms]
Exact Mass:	152.0473 (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:	C8H8O3
InChIKey:	IADQVXRMSNIUEL-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Phenylacetaldehydes [C0001257]
ClassyFire direct parent:	Phenylacetaldehydes [C0001257]
SMILES:	c1cc(c(cc1CC=O)O)O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	119219
CHEBI ID:	27978
HMDB ID:	HMDB0003791
KEGG ID:	C04043
Chemspider ID:	106504
MetaCyc ID:	34-DIHYDROXYPHENYLACETALDEHYDE
EPA CompTox DB:	DTXCID40128171
Plant Metabolite Hub(Pmhub):	MS000018176

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