Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	148025
Common Name:	alpha-D-galacturonic acid
Systematic Name:	(2S,3R,4S,5R,6S)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid
RefMet Name:	alpha-D-galacturonic acid
Synonyms:	alpha-D-galactopyranuronic acid; ?-D-galactopyranuronic acid; ?-D-galacturonic acid [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:	AEMOLEFTQBMNLQ-BKBMJHBISA-N
ClassyFire superclass:	Organic oxygen compounds
ClassyFire class:	Organooxygen compounds
ClassyFire subclass:	Carbohydrates and carbohydrate conjugates
ClassyFire direct parent:	Sugar acids and derivatives
NP-MRD NMR spectra:	View NMR spectra
SMILES:	[C@@H]1([C@H]([C@@H](C(=O)O)O[C@@H]([C@@H]1O)O)O)O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	445929
CHEBI ID:	33885
HMDB ID:	HMDB0003363
BMRB ID:	bmse000228
Drugbank ID:	DB03511
NP-MRD ID(NMR):	NP0002658

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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.