Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	57367
Common Name:	3,4-dihydroxybenzaldehyde
Systematic Name:	3,4-dihydroxybenzaldehyde
Synonyms:	1,2-dihydroxy-4-formylbenzene; 3,4-dihydroxybenzenecarbonal; 4-formyl-1,2-benzenediol; 4-formyl-1,2-dihydroxybenzene; protocatechualdehyde; protocatechuic aldehyde [PubChem Synonyms]
Exact Mass:	138.0317 (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:	C7H6O3
InChIKey:	IBGBGRVKPALMCQ-UHFFFAOYSA-N
ClassyFire superclass:	Organic oxygen compounds [C0004603]
ClassyFire class:	Organooxygen compounds [C0000323]
ClassyFire subclass:	Carbonyl compounds [C0001831]
ClassyFire direct parent:	Hydroxybenzaldehydes [C0003978]
Massbank MS spectra:	View MS spectra
SMILES:	c1cc(c(cc1C=O)O)O
Studies:	Available studies(via PubChem CID)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	8768
CHEBI ID:	50205
HMDB ID:	HMDB0059965
MetaCyc ID:	CPD-7616
Plant Metabolite Hub(Pmhub):	MS000006799
PhytoHub ID:	PHUB001260

Calculated physicochemical properties (?):

Heavy Atoms:	10
Rings:	1
Aromatic Rings:	1
Rotatable Bonds:	1
van der Waals Molecular volume:	122.21 Å3 molecule-1
Toplogical Polar Sufrace Area:	57.53 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	3
logP:	0.91
Molar Refractivity:	35.16
Fraction sp3 Carbons:	0.00
sp3 Carbons:	0

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