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Human Metabolome Database Version 3.5

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Showing metabocard for 2-Propyn-1-al (HMDB06803)

Record Information
Version 3.5
Creation Date 2008-08-12 07:22:57 -0600
Update Date 2013-02-08 17:15:20 -0700
HMDB ID HMDB06803
Secondary Accession Numbers None
Metabolite Identification
Common Name 2-Propyn-1-al
Description 2-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
Download: MOL | SDF | SMILES | InChI
Display: 2D Structure | 3D Structure
Synonyms
    Chemical Formula C3H2O
    Average Molecular Weight 54.0474
    Monoisotopic Molecular Weight 54.010564686
    IUPAC Name prop-2-ynal
    Traditional IUPAC Name propiolaldehyde
    CAS Registry Number Not Available
    SMILES O=CC#C
    InChI Identifier InChI=1S/C3H2O/c1-2-3-4/h1,3H
    InChI Key IJNJLGFTSIAHEA-UHFFFAOYSA-N
    Chemical Taxonomy
    Kingdom Organic Compounds
    Super Class Aliphatic Acyclic Compounds
    Class Alkynes
    Sub Class N/A
    Other Descriptors
    • Aldehydes
    Substituents
    • N/A
    Direct Parent Alkynes
    Ontology
    Status Expected and Not Quantified
    Origin
    • Endogenous
    Biofunction Not Available
    Application Not Available
    Cellular locations Not Available
    Physical Properties
    State Solid
    Experimental Properties
    Property Value Reference
    Melting Point Not Available Not Available
    Boiling Point Not Available Not Available
    Water Solubility Not Available Not Available
    LogP Not Available Not Available
    Predicted Properties
    Property Value Source
    Water Solubility 1.09 g/L ALOGPS
    LogP -0.19 ALOGPS
    LogP 0.023 ChemAxon
    LogS -1.70 ALOGPS
    pKa (strongest acidic) 18.84 ChemAxon
    pKa (strongest basic) -5.5 ChemAxon
    Hydrogen Acceptor Count 1 ChemAxon
    Hydrogen Donor Count 0 ChemAxon
    Polar Surface Area 17.07 A2 ChemAxon
    Rotatable Bond Count 0 ChemAxon
    Refractivity 14.86 ChemAxon
    Polarizability 4.92 ChemAxon
    Formal Charge 0 ChemAxon
    Physiological Charge 0 ChemAxon
    Spectra
    Not Available
    Biological Properties
    Cellular Locations Not Available
    Biofluid Locations Not Available
    Tissue Location Not Available
    Pathways Not Available
    Normal Concentrations
    Not Available
    Abnormal Concentrations
    Not Available
    Associated Disorders and Diseases
    Disease References None
    Associated OMIM IDs None
    DrugBank ID Not Available
    Phenol Explorer Compound ID Not Available
    Phenol Explorer Metabolite ID Not Available
    FoodDB ID FDB024089
    KNApSAcK ID Not Available
    Chemspider ID 11721 Link_out
    KEGG Compound ID C05985 Link_out
    BioCyc ID Not Available
    BiGG ID Not Available
    Wikipedia Link Not Available
    NuGOwiki Link HMDB06803 Link_out
    Metagene Link HMDB06803 Link_out
    METLIN ID Not Available
    PubChem Compound 12222 Link_out
    PDB ID Not Available
    ChEBI ID 27976 Link_out
    References
    Synthesis Reference Not Available
    Material Safety Data Sheet (MSDS) Not Available
    General References Not Available
    Enzymes
    Name: 4-trimethylaminobutyraldehyde dehydrogenase
    Reactions:
    • 4-trimethylammoniobutanal + NAD+ + H2O = 4-trimethylammoniobutanoate + NADH + 2 H+ [RN:R03283]
    Gene Name: ALDH9A1
    Uniprot ID: P49189 Link_out
    Protein Sequence: FASTA
    Gene Sequence: FASTA
    Name: Alpha-aminoadipic semialdehyde dehydrogenase
    Reactions:
    • L-2-aminoadipate 6-semialdehyde + NAD(P)+ + H2O = L-2-aminoadipate + NAD(P)H + H+ [RN:R03102 R03103]
    Gene Name: ALDH7A1
    Uniprot ID: P49419 Link_out
    Protein Sequence: FASTA
    Gene Sequence: FASTA
    Name: Aldehyde dehydrogenase family 1 member A3
    Reactions:
    • an aldehyde + NAD(P)+ + H2O = an acid + NAD(P)H + H+ [RN:R00538 R00634]
    Gene Name: ALDH1A3
    Uniprot ID: P47895 Link_out
    Protein Sequence: FASTA
    Gene Sequence: FASTA
    Name: Aldehyde dehydrogenase, mitochondrial
    Reactions:
    • an aldehyde + NAD+ + H2O = an acid + NADH + H+ [RN:R00538]
    Gene Name: ALDH2
    Uniprot ID: P05091 Link_out
    Protein Sequence: FASTA
    Gene Sequence: FASTA
    Name: Fatty aldehyde dehydrogenase
    Reactions:
    • an aldehyde + NAD+ + H2O = an acid + NADH + H+ [RN:R00538]
    Gene Name: ALDH3A2
    Uniprot ID: P51648 Link_out
    Protein Sequence: FASTA
    Gene Sequence: FASTA
    Name: Aldehyde dehydrogenase X, mitochondrial
    Reactions:
    • an aldehyde + NAD+ + H2O = an acid + NADH + H+ [RN:R00538]
    Gene Name: ALDH1B1
    Uniprot ID: P30837 Link_out
    Protein Sequence: FASTA
    Gene Sequence: FASTA