Survey with prize
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Record Information
Version4.0
StatusPredicted
Creation Date2017-09-20 17:02:09 UTC
Update Date2019-11-12 17:23:41 UTC
HMDB IDHMDB0144295
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-hydroxypropanoic acid
Description2-hydroxypropanoic acid, also known as lactic acid or lactate, belongs to the class of organic compounds known as alpha hydroxy acids and derivatives. These are organic compounds containing a carboxylic acid substituted with a hydroxyl group on the adjacent carbon. 2-hydroxypropanoic acid is a drug. 2-hydroxypropanoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). In humans, 2-hydroxypropanoic acid is involved in the metabolic disorder called the glutaminolysis and cancer pathway. 2-hydroxypropanoic acid is an odorless tasting compound. Outside of the human body, 2-hydroxypropanoic acid is found, on average, in the highest concentration in opium poppies. 2-hydroxypropanoic acid has also been detected, but not quantified in, several different foods, such as black elderberries, potato, common grapes, guava, and sour cherries. This could make 2-hydroxypropanoic acid a potential biomarker for the consumption of these foods. In volant animals such as birds and bats, lactic acid may build up in the pectoral muscles.
Structure
Data?1563877790
Synonyms
ValueSource
2-Hydroxypropionic acidChEBI
Lactic acidChEBI
LactateKegg
2-HydroxypropionateGenerator
2-HydroxypropanoateGenerator
2 Hydroxypropanoic acidHMDB
2 Hydroxypropionic acidHMDB
Ammonium lactateHMDB
D Lactic acidHMDB
D-Lactic acidHMDB
L Lactic acidHMDB
L-Lactic acidHMDB
Lactate, ammoniumHMDB
Sarcolactic acidHMDB
2-Hydroxypropanoic acidMeSH
Chemical FormulaC3H6O3
Average Molecular Weight90.0779
Monoisotopic Molecular Weight90.031694058
IUPAC Name2-hydroxypropanoic acid
Traditional Namelactic acid
CAS Registry NumberNot Available
SMILES
CC(O)C(O)=O
InChI Identifier
InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)
InChI KeyJVTAAEKCZFNVCJ-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as alpha hydroxy acids and derivatives. These are organic compounds containing a carboxylic acid substituted with a hydroxyl group on the adjacent carbon.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassHydroxy acids and derivatives
Sub ClassAlpha hydroxy acids and derivatives
Direct ParentAlpha hydroxy acids and derivatives
Alternative Parents
Substituents
  • Alpha-hydroxy acid
  • Secondary alcohol
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Source:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-0.79ALOGPS
logP-0.47ChemAxon
logS0.79ALOGPS
pKa (Strongest Acidic)3.78ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity18.84 m³·mol⁻¹ChemAxon
Polarizability8.05 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - GC-MS (2 TMS)splash10-014i-1900000000-e4b0458c1830f2273dbfSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00kb-9000000000-e9462d6d6eeac598b73bSpectrum
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-00kb-0900000000-31df199e59f138c8cc73Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-01b9-9620000000-f7faa7db9c1be3d9d975Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0007-9000000000-d5da3d894fa63e70ca23Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00dl-9000000000-02a1cd4a8992ca170923Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00dj-9000000000-aea7835dfa5a89c7ad72Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05dj-9000000000-853c8ae85554cbf4f3aaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00dl-9000000000-02a1cd4a8992ca170923Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00dj-9000000000-aea7835dfa5a89c7ad72Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05dj-9000000000-853c8ae85554cbf4f3aaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00dl-9000000000-02a1cd4a8992ca170923Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00dj-9000000000-aea7835dfa5a89c7ad72Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05dj-9000000000-853c8ae85554cbf4f3aaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00dl-9000000000-02a1cd4a8992ca170923Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00dj-9000000000-aea7835dfa5a89c7ad72Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05dj-9000000000-853c8ae85554cbf4f3aaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00dl-9000000000-02a1cd4a8992ca170923Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00dj-9000000000-aea7835dfa5a89c7ad72Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05dj-9000000000-853c8ae85554cbf4f3aaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-9000000000-b6d22eee857dbd8c67c1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0079-9000000000-79419ab380c5c954afa8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-9000000000-1ab6a665296f80ee0127Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-9000000000-b6d22eee857dbd8c67c1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0079-9000000000-79419ab380c5c954afa8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-9000000000-1ab6a665296f80ee0127Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-9000000000-b6d22eee857dbd8c67c1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0079-9000000000-79419ab380c5c954afa8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-9000000000-1ab6a665296f80ee0127Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-9000000000-b6d22eee857dbd8c67c1Spectrum
MSMass Spectrum (Electron Ionization)splash10-0002-9000000000-6b805941ef8da414e517Spectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB04398
Phenol Explorer Compound IDNot Available
FooDB IDFDB003292
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC01432
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkLactic acid
METLIN IDNot Available
PubChem Compound612
PDB IDNot Available
ChEBI ID78320
Food Biomarker OntologyNot Available
VMH IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Djoumbou Feunang, Yannick (2017). Cheminformatics Tools for Enabling Metabolomics, 2017 (PhD thesis). University of Alberta.