Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37311
Common Name:	Galactonic acid
Systematic Name:	(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanoic acid
RefMet Name:	Galactonic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	196.0583 (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:	C6H12O7
InChIKey:	RGHNJXZEOKUKBD-MGCNEYSASA-N
ClassyFire superclass:	Organic acids and derivatives
ClassyFire class:	Hydroxy acids and derivatives
ClassyFire subclass:	Medium-chain hydroxy acids and derivatives
ClassyFire direct parent:	Medium-chain hydroxy acids and derivatives
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C([C@H]([C@@H]([C@@H]([C@H](C(=O)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:	128869
CHEBI ID:	16534
HMDB ID:	HMDB0000565
KEGG ID:	C00880
Chemspider ID:	114198
METLIN ID:	3336
MetaCyc ID:	D-GALACTONATE
NP-MRD ID(NMR):	NP0000595
Plant Metabolite Hub(Pmhub):	MS000000861

Calculated physicochemical properties (?):

Heavy Atoms:	13
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	5
van der Waals Molecular volume:	171.25 Å3 molecule-1
Toplogical Polar Sufrace Area:	138.45 Å2 molecule-1
Hydrogen Bond Donors:	6
Hydrogen Bond Acceptors:	7
logP:	-2.06
Molar Refractivity:	41.29
Fraction sp3 Carbons:	0.83
sp3 Carbons:	5

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.