Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38176
Common Name:	Galacturonic acid
Systematic Name:	(2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
RefMet Name:	Galacturonic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	194.0427 (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:	C6H10O7
InChIKey:	IAJILQKETJEXLJ-RSJOWCBRSA-N
ClassyFire superclass:	Organic oxygen compounds [C0004603]
ClassyFire class:	Organooxygen compounds [C0000323]
ClassyFire subclass:	Carbohydrates and carbohydrate conjugates [C0000011]
ClassyFire direct parent:	Glucuronic acid derivatives [C0002094]
MoNA MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C(=O)[C@@H]([C@H]([C@H]([C@@H](C(=O)O)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:	84740
CHEBI ID:	47962
HMDB ID:	HMDB0002545
KEGG ID:	C08348
Chemspider ID:	76444
METLIN ID:	6713
NP-MRD ID(NMR):	NP0000890
Plant Metabolite Hub(Pmhub):	MS000008665

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