Showing metabocard for (S)-2-Acetolactate (BMDB0006855)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 23:26:52 UTC
Update Date2020-04-22 15:18:51 UTC
BMDB IDBMDB0006855
Secondary Accession Numbers
  • BMDB06855
Metabolite Identification
Common Name(S)-2-Acetolactate
Description(S)-2-Acetolactate, also known as b-dyn a, belongs to the class of organic compounds known as short-chain keto acids and derivatives. These are keto acids with an alkyl chain the contains less than 6 carbon atoms (S)-2-Acetolactate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral (S)-2-Acetolactate exists in all living species, ranging from bacteria to humans.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
(S)-2-Hydroxy-2-methyl-3-oxobutanoateChEBI
(2S)-2-Hydroxy-2-methyl-3-oxobutanoateKegg
(S)-2-Hydroxy-2-methyl-3-oxobutanoic acidGenerator
(2S)-2-Hydroxy-2-methyl-3-oxobutanoic acidGenerator
(S)-2-Acetolactic acidGenerator
13-Biotinyl-lys-dynorphin a amide (1-13)HMDB
b-DYN aHMDB
(S)-alpha-Acetolactic acidHMDB
(S)-α-Acetolactic acidHMDB
2-Acetolactic acidHMDB
2-Hydroxy-2-methyl-3-oxobutanoic acidHMDB
Acetolactic acidHMDB
Chemical FormulaC5H8O4
Average Molecular Weight132.1146
Monoisotopic Molecular Weight132.042258744
IUPAC Name(2S)-2-hydroxy-2-methyl-3-oxobutanoic acid
Traditional Nameacetolactic acid
CAS Registry NumberNot Available
SMILES
CC(=O)[C@](C)(O)C(O)=O
InChI Identifier
InChI=1S/C5H8O4/c1-3(6)5(2,9)4(7)8/h9H,1-2H3,(H,7,8)/t5-/m0/s1
InChI KeyNMDWGEGFJUBKLB-YFKPBYRVSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as short-chain keto acids and derivatives. These are keto acids with an alkyl chain the contains less than 6 carbon atoms.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassKeto acids and derivatives
Sub ClassShort-chain keto acids and derivatives
Direct ParentShort-chain keto acids and derivatives
Alternative Parents
Substituents
  • Beta-keto acid
  • Branched fatty acid
  • Hydroxy fatty acid
  • Short-chain keto acid
  • Methyl-branched fatty acid
  • Alpha-hydroxy acid
  • Fatty acyl
  • Acyloin
  • Beta-hydroxy ketone
  • Hydroxy acid
  • Tertiary alcohol
  • Alpha-hydroxy ketone
  • Ketone
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carbonyl group
  • Alcohol
  • Organic oxygen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
  • Exogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cell membrane
  • Membrane
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-0.65ALOGPS
logP-0.28ChemAxon
logS0.33ALOGPS
pKa (Strongest Acidic)3.45ChemAxon
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area74.6 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity28.59 m³·mol⁻¹ChemAxon
Polarizability11.81 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0006855
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB024120
KNApSAcK IDNot Available
Chemspider ID389710
KEGG Compound IDC06010
BioCyc ID2-ACETO-LACTATE
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound440878
PDB IDNot Available
ChEBI ID18409
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available