Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	1522
Common Name:	alpha-hydroxyisobutyric acid
Systematic Name:	2-hydroxy-2-methyl-propanoic acid
RefMet Name:	2-Hydroxyisobutyric acid
Synonyms:	2-hydroxyisobutyric acid [PubChem Synonyms]
Exact Mass:	104.0473 (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:	C4H8O3
InChIKey:	BWLBGMIXKSTLSX-UHFFFAOYSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Fatty Acids and Conjugates [FA01]
LIPID MAPS subclass:	Hydroxy fatty acids [FA0105]
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	CC(C)(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:	11671
LIPID MAPS ID:	LMFA01050417
CHEBI ID:	50129
HMDB ID:	HMDB0000729
Chemspider ID:	11181
METLIN ID:	3750
NP-MRD ID(NMR):	NP0000707
Plant Metabolite Hub(Pmhub):	MS000008475

Calculated physicochemical properties (?):

Heavy Atoms:	7
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	1
van der Waals Molecular volume:	101.49 Å3 molecule-1
Toplogical Polar Sufrace Area:	57.53 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	3
logP:	0.13
Molar Refractivity:	24.45
Fraction sp3 Carbons:	0.75
sp3 Carbons:	3

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