Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37080
Common Name:	Glycolic acid
Systematic Name:	2-hydroxyacetic acid
RefMet Name:	Glycolic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	76.0160 (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:	C2H4O3
InChIKey:	AEMRFAOFKBGASW-UHFFFAOYSA-N
LIPID MAPS Category:	Fatty Acyls
LIPID MAPS mainclass:	Fatty acids
LIPID MAPS subclass:	Hydroxy FA
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C(C(=O)O)O
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	757
CHEBI ID:	17497
HMDB ID:	HMDB0000115
KEGG ID:	C00160
Chemspider ID:	737
METLIN ID:	3219
BMRB ID:	bmse000245
MetaCyc ID:	GLYCOLLATE
NP-MRD ID(NMR):	NP0000402
EPA CompTox DB:	DTXCID105363
Plant Metabolite Hub(Pmhub):	MS000006654

Calculated physicochemical properties (?):

Heavy Atoms:	5
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	1
van der Waals Molecular volume:	66.89 Å3 molecule-1
Toplogical Polar Sufrace Area:	57.53 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	3
logP:	-0.65
Molar Refractivity:	15.21
Fraction sp3 Carbons:	0.50
sp3 Carbons:	1

Human Pathway links:

REACTOME pathways containing this metabolite

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