Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38160
Common Name:	Sumiki's acid
Systematic Name:	5-(hydroxymethyl)furan-2-carboxylic acid
RefMet Name:	Sumiki's acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	142.0266 (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:	C6H6O4
InChIKey:	PCSKKIUURRTAEM-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Furans [C0000076]
ClassyFire subclass:	Furoic acid and derivatives [C0004758]
ClassyFire direct parent:	Furoic acids [C0001448]
MoNA MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	c1cc(C(=O)O)oc1CO
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	80642
CHEBI ID:	563718
HMDB ID:	HMDB0002432
Chemspider ID:	72827
METLIN ID:	6680
NP-MRD ID(NMR):	NP0000053
Plant Metabolite Hub(Pmhub):	MS000027916

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