Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38838
Common Name:	3,4-Dihydroxymandelaldehyde
Systematic Name:	2-(3,4-dihydroxyphenyl)-2-hydroxyacetaldehyde
RefMet Name:	3,4-Dihydroxymandelaldehyde
Synonyms:	[PubChem Synonyms]
Exact Mass:	168.0423 (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:	C8H8O4
InChIKey:	YUGMCLJIWGEKCK-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(cc1C(C=O)O)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	151725
CHEBI ID:	27852
HMDB ID:	HMDB0006242
KEGG ID:	C05577
Chemspider ID:	133725
MetaCyc ID:	DIHYDROXYPHENYLGLYCOLALDEHYDE
EPA CompTox DB:	DTXCID401326613
Plant Metabolite Hub(Pmhub):	MS000018778

Calculated physicochemical properties (?):

Heavy Atoms:	12
Rings:	1
Aromatic Rings:	1
Rotatable Bonds:	2
van der Waals Molecular volume:	148.30 Å3 molecule-1
Toplogical Polar Sufrace Area:	77.76 Å2 molecule-1
Hydrogen Bond Donors:	3
Hydrogen Bond Acceptors:	4
logP:	0.33
Molar Refractivity:	40.80
Fraction sp3 Carbons:	0.12
sp3 Carbons:	1

Human Pathway links:

HMDB and KEGG pathways containing this metabolite

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