Showing metabocard for Lactaldehyde (BMDB0003052)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 23:02:36 UTC
Update Date2020-04-22 15:11:40 UTC
BMDB IDBMDB0003052
Secondary Accession Numbers
  • BMDB03052
Metabolite Identification
Common NameLactaldehyde
DescriptionLactaldehyde, also known as 2-hydroxypropanal, belongs to the class of organic compounds known as alpha-hydroxyaldehydes. These are organic compounds containing an aldehyde substituted with a hydroxyl group on the adjacent carbon. Lactaldehyde is an extremely weak basic (essentially neutral) compound (based on its pKa). Lactaldehyde exists in all living species, ranging from bacteria to humans.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
L-2-HydroxypropionaldehydeChEBI
L-LactaldehydeChEBI
(+-)-2-HydroxypropanalHMDB
(2S)-2-HydroxypropanalHMDB
(S)-LactaldehydeHMDB
2-HydroxypropanalHMDB
2-HydroxypropionaldehydeHMDB
alpha-HydroxypropionaldehydeHMDB
HydroxypropionaldehydeHMDB
Chemical FormulaC3H6O2
Average Molecular Weight74.0785
Monoisotopic Molecular Weight74.036779436
IUPAC Name(2S)-2-hydroxypropanal
Traditional NameL-lactaldehyde
CAS Registry Number598-35-6
SMILES
C[C@H](O)C=O
InChI Identifier
InChI=1S/C3H6O2/c1-3(5)2-4/h2-3,5H,1H3/t3-/m0/s1
InChI KeyBSABBBMNWQWLLU-VKHMYHEASA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as alpha-hydroxyaldehydes. These are organic compounds containing an aldehyde substituted with a hydroxyl group on the adjacent carbon.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAlpha-hydroxyaldehydes
Alternative Parents
Substituents
  • Alpha-hydroxyaldehyde
  • Secondary alcohol
  • Organic oxide
  • Hydrocarbon derivative
  • Short-chain aldehyde
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Mitochondria
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-1ALOGPS
logP-0.63ChemAxon
logS0.95ALOGPS
pKa (Strongest Acidic)14.01ChemAxon
pKa (Strongest Basic)-3.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity17.91 m³·mol⁻¹ChemAxon
Polarizability7.16 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular Locations
  • Mitochondria
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0003052
DrugBank IDDB03776
Phenol Explorer Compound IDNot Available
FooDB IDFDB023101
KNApSAcK IDC00019649
Chemspider ID388368
KEGG Compound IDC00424
BioCyc IDNot Available
BiGG ID34941
Wikipedia LinkLactaldehyde
METLIN ID3214
PubChem Compound439231
PDB IDNot Available
ChEBI ID18041
References
Synthesis ReferenceKranz, Cyrill. Synthesis of Lactic Aldehyde. Chemicke Listy pro Vedu a Prumysl (1912), 5 323-7.
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available