Human Metabolome Database Version 3.5

Showing metabocard for 3-Butyn-1-al (HMDB06853)

Record Information
Version 3.5
Creation Date 2008-08-13 07:56:01 -0600
Update Date 2013-05-13 15:57:08 -0600
HMDB ID HMDB06853
Secondary Accession Numbers
  • HMDB06945
Metabolite Identification
Common Name 3-Butyn-1-al
Description 3-Butyn-1-al is an intermediate in Butanoate metabolism (KEGG ID C06145). It is the third to last step in the synthesis and degradation of ketone bodies and is converted from 3-Butyn-1-ol via the enzyme alcohol dehydrogenase (acceptor) [EC:1.1.99.8]. It is then converted to 3-Butynoate via the enzyme aldehyde dehydrogenase (NAD+) [EC:1.2.1.3].
Structure Thumb
Download: MOL | SDF | PDB | SMILES | InChI
Display: 2D Structure | 3D Structure
Synonyms Not Available
Chemical Formula C4H4O
Average Molecular Weight 68.074
Monoisotopic Molecular Weight 68.02621475
IUPAC Name but-3-ynal
Traditional IUPAC Name but-3-ynal
CAS Registry Number 52844-23-2
SMILES O=CCC#C
InChI Identifier InChI=1S/C4H4O/c1-2-3-4-5/h1,4H,3H2
InChI Key OGQNOIVDVXRWRE-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 0.82 g/L ALOGPS
LogP 0.10 ALOGPS
LogP -0.044 ChemAxon
LogS -1.92 ALOGPS
pKa (strongest acidic) 16.16 ChemAxon
pKa (strongest basic) -7.2 ChemAxon
Hydrogen Acceptor Count 1 ChemAxon
Hydrogen Donor Count 0 ChemAxon
Polar Surface Area 17.07 A2 ChemAxon
Rotatable Bond Count 1 ChemAxon
Refractivity 19.41 ChemAxon
Polarizability 6.87 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
DrugBank Metabolite ID Not Available
Phenol Explorer Compound ID Not Available
Phenol Explorer Metabolite ID Not Available
FoodDB ID Not Available
KNApSAcK ID Not Available
Chemspider ID 126119 Link_out
KEGG Compound ID C06145 Link_out
BioCyc ID Not Available
BiGG ID Not Available
Wikipedia Link Not Available
NuGOwiki Link HMDB06853 Link_out
Metagene Link HMDB06853 Link_out
METLIN ID Not Available
PubChem Compound 142966 Link_out
PDB ID Not Available
ChEBI ID 28180 Link_out
References
Synthesis Reference Not Available
Material Safety Data Sheet (MSDS) Not Available
General References Not Available

Enzymes
Name: 4-trimethylaminobutyraldehyde dehydrogenase
Reactions: Not Available
Gene Name: ALDH9A1
Uniprot ID: P49189 Link_out
Protein Sequence: FASTA
Gene Sequence: FASTA
Name: Alpha-aminoadipic semialdehyde dehydrogenase
Reactions: Not Available
Gene Name: ALDH7A1
Uniprot ID: P49419 Link_out
Protein Sequence: FASTA
Gene Sequence: FASTA
Name: Aldehyde dehydrogenase family 1 member A3
Reactions: Not Available
Gene Name: ALDH1A3
Uniprot ID: P47895 Link_out
Protein Sequence: FASTA
Gene Sequence: FASTA
Name: Aldehyde dehydrogenase, mitochondrial
Reactions: Not Available
Gene Name: ALDH2
Uniprot ID: P05091 Link_out
Protein Sequence: FASTA
Gene Sequence: FASTA
Name: Fatty aldehyde dehydrogenase
Reactions: Not Available
Gene Name: ALDH3A2
Uniprot ID: P51648 Link_out
Protein Sequence: FASTA
Gene Sequence: FASTA
Name: Aldehyde dehydrogenase X, mitochondrial
Reactions: Not Available
Gene Name: ALDH1B1
Uniprot ID: P30837 Link_out
Protein Sequence: FASTA
Gene Sequence: FASTA