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Showing Compound D-Lactaldehyde (FDB023918)

Record Information
Version1.0
Creation date2011-09-21 00:36:50 UTC
Update date2015-07-21 06:57:56 UTC
Primary IDFDB023918
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameD-Lactaldehyde
DescriptionD-Lactaldehyde 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. D-Lactaldehyde exists in all living species, ranging from bacteria to plants to humans. D-Lactaldehyde has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make D-lactaldehyde a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on D-Lactaldehyde.
CAS Number3946-09-6
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
D-2-HydroxypropionaldehydeChEBI
(2R)-2-HydroxypropanalHMDB
(R)-LactaldehydeHMDB
(2R)-2-hydroxypropanalhmdb
D-2-hydroxypropionaldehydehmdb
D-lactaldehydehmdb
Predicted Properties
PropertyValueSource
Water Solubility658 g/LALOGPS
logP-1ALOGPS
logP-0.63ChemAxon
logS0.95ALOGPS
pKa (Strongest Acidic)14ChemAxon
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
Polarizability7.19 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC3H6O2
IUPAC name(2R)-2-hydroxypropanal
InChI IdentifierInChI=1S/C3H6O2/c1-3(5)2-4/h2-3,5H,1H3/t3-/m1/s1
InChI KeyBSABBBMNWQWLLU-GSVOUGTGSA-N
Isomeric SMILESC[C@@H](O)C=O
Average Molecular Weight74.0785
Monoisotopic Molecular Weight74.036779436
Classification
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
Disposition

Biological location:

Source:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSD-Lactaldehyde, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-056v-9000000000-fe4416498788a968e467Spectrum
Predicted GC-MSD-Lactaldehyde, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00fr-9300000000-12b08b93303d8cbf5c3aSpectrum
Predicted GC-MSD-Lactaldehyde, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-9000000000-1aa2338222aff31e5e0f2015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-056r-9000000000-c450e557b2fe7c5dc5a12015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6r-9000000000-dceca37df952939d10842015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-9000000000-cd6930d73efb436bc0ff2015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-9000000000-97d1b594dd3b1d9b08b82015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-90fa8913085480b29a8a2015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-9000000000-feb30b99fe1a3132abb82021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4j-9000000000-f5b28df550bdfcf22cc72021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052s-9000000000-db6ce3d247485bf9581b2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-05fr-9000000000-518c4b32efb3532122ea2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05fr-9000000000-90bd5b8f63ecfac6a42a2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-23a60e5f52ca732e0f562021-09-24View Spectrum
NMRNot Available
ChemSpider ID388473
ChEMBL IDNot Available
KEGG Compound IDC00937
Pubchem Compound ID439350
Pubchem Substance IDNot Available
ChEBI ID17167
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB06458
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG ID36414
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDLactaldehyde
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
Pathways
NameSMPDB LinkKEGG Link
Pyruvate MetabolismSMP00060 map00620
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference