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Record Information
Version3.6
Creation Date2008-08-12 13:22:57 UTC
Update Date2013-02-09 00:15:20 UTC
HMDB IDHMDB06803
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-Propyn-1-al
Description2-Propyn-1-al is involved in the propanoate metabolism system. It is created from 2-Propyn-1-ol through the action of alcohol dehydrogenase [EC:1.1.99.8]. 2-Propyn-1-al is converted to propynoate by aldehyde dehydrogenase [EC:1.2.1.3].
Structure
Thumb
SynonymsNot Available
Chemical FormulaC3H2O
Average Molecular Weight54.0474
Monoisotopic Molecular Weight54.010564686
IUPAC Nameprop-2-ynal
Traditional Namepropiolaldehyde
CAS Registry NumberNot Available
SMILES
O=CC#C
InChI Identifier
InChI=1S/C3H2O/c1-2-3-4/h1,3H
InChI KeyIJNJLGFTSIAHEA-UHFFFAOYSA-N
Chemical Taxonomy
KingdomOrganic Compounds
Super ClassAliphatic Acyclic Compounds
ClassAlkynes
Sub ClassN/A
Other Descriptors
  • Aldehydes
Substituents
  • N/A
Direct ParentAlkynes
Ontology
StatusExpected and Not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility1.09 g/LALOGPS
logP-0.19ALOGPS
logP0.023ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)18.84ChemAxon
pKa (Strongest Basic)-5.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity14.86ChemAxon
Polarizability4.92ChemAxon
Spectra
SpectraNot Available
Biological Properties
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationNot Available
PathwaysNot Available
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
DrugBank Metabolite IDNot Available
Phenol Explorer Compound IDNot Available
Phenol Explorer Metabolite IDNot Available
FoodDB IDFDB024089
KNApSAcK IDNot Available
Chemspider ID11721
KEGG Compound IDC05985
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
NuGOwiki LinkHMDB06803
Metagene LinkHMDB06803
METLIN IDNot Available
PubChem Compound12222
PDB IDNot Available
ChEBI ID27976
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available

Enzymes

General function:
Involved in oxidoreductase activity
Specific function:
Converts gamma-trimethylaminobutyraldehyde into gamma-butyrobetaine. Catalyzes the irreversible oxidation of a broad range of aldehydes to the corresponding acids in an NAD-dependent reaction.
Gene Name:
ALDH9A1
Uniprot ID:
P49189
Molecular weight:
56291.485
Reactions
2-Propyn-1-al + NAD + Water → Propynoic acid + NADH + Hydrogen Iondetails
General function:
Involved in oxidoreductase activity
Specific function:
Multifunctional enzyme mediating important protective effects. Metabolizes betaine aldehyde to betaine, an important cellular osmolyte and methyl donor. Protects cells from oxidative stress by metabolizing a number of lipid peroxidation-derived aldehydes. Involved in lysine catabolism.
Gene Name:
ALDH7A1
Uniprot ID:
P49419
Molecular weight:
58486.74
Reactions
2-Propyn-1-al + NAD + Water → Propynoic acid + NADH + Hydrogen Iondetails
General function:
Involved in oxidoreductase activity
Specific function:
Recognizes as substrates free retinal and cellular retinol-binding protein-bound retinal. Seems to be the key enzyme in the formation of an RA gradient along the dorso-ventral axis during the early eye development and also in the development of the olfactory system (By similarity).
Gene Name:
ALDH1A3
Uniprot ID:
P47895
Molecular weight:
56107.995
General function:
Involved in oxidoreductase activity
Specific function:
Not Available
Gene Name:
ALDH2
Uniprot ID:
P05091
Molecular weight:
56380.93
Reactions
2-Propyn-1-al + NAD + Water → Propynoic acid + NADH + Hydrogen Iondetails
General function:
Involved in oxidoreductase activity
Specific function:
Catalyzes the oxidation of long-chain aliphatic aldehydes to fatty acids. Active on a variety of saturated and unsaturated aliphatic aldehydes between 6 and 24 carbons in length. Responsible for conversion of the sphingosine 1-phosphate (S1P) degradation product hexadecenal to hexadecenoic acid.
Gene Name:
ALDH3A2
Uniprot ID:
P51648
Molecular weight:
54847.36
Reactions
2-Propyn-1-al + NAD + Water → Propynoic acid + NADH + Hydrogen Iondetails
General function:
Involved in oxidoreductase activity
Specific function:
ALDHs play a major role in the detoxification of alcohol-derived acetaldehyde. They are involved in the metabolism of corticosteroids, biogenic amines, neurotransmitters, and lipid peroxidation.
Gene Name:
ALDH1B1
Uniprot ID:
P30837
Molecular weight:
57248.96
Reactions
2-Propyn-1-al + NAD + Water → Propynoic acid + NADH + Hydrogen Iondetails