Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37369
Common Name:	L-2-Hydroxyglutaric acid
Systematic Name:	(2S)-2-hydroxypentanedioic acid
RefMet Name:	2-Hydroxyglutaric acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	148.0372 (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:	C5H8O5
InChIKey:	HWXBTNAVRSUOJR-VKHMYHEASA-N
ClassyFire superclass:	Organic acids and derivatives [C0000264]
ClassyFire class:	Hydroxy acids and derivatives [C0000472]
ClassyFire subclass:	Short-chain hydroxy acids and derivatives [C0000266]
ClassyFire direct parent:	Short-chain hydroxy acids and derivatives [C0000266]
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C(CC(=O)O)[C@@H](C(=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:	439939
CHEBI ID:	32797
HMDB ID:	HMDB0000694
KEGG ID:	C02630
Chemspider ID:	388969
METLIN ID:	5662
MetaCyc ID:	CPD-381
NP-MRD ID(NMR):	NP0000203

Calculated physicochemical properties (?):

Heavy Atoms:	10
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	4
van der Waals Molecular volume:	133.73 Å3 molecule-1
Toplogical Polar Sufrace Area:	94.83 Å2 molecule-1
Hydrogen Bond Donors:	3
Hydrogen Bond Acceptors:	5
logP:	-0.42
Molar Refractivity:	31.02
Fraction sp3 Carbons:	0.60
sp3 Carbons:	3

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