Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37520
Common Name:	Pyrocatechol
Systematic Name:	benzene-1,2-diol
RefMet Name:	Pyrocatechol
Synonyms:	[PubChem Synonyms]
Exact Mass:	110.0368 (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:	C6H6O2
InChIKey:	YCIMNLLNPGFGHC-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
NP-MRD NMR spectra:	View NMR spectra
SMILES:	c1ccc(c(c1)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	289
CHEBI ID:	18135
HMDB ID:	HMDB0000957
KEGG ID:	C00090
Chemspider ID:	13837760
METLIN ID:	282
BMRB ID:	bmse000385
MetaCyc ID:	CATECHOL
NP-MRD ID(NMR):	NP0000844
Plant Metabolite Hub(Pmhub):	MS000007316

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