Record Information
Version3.6
Creation Date2005-11-16 15:48:42 UTC
Update Date2013-02-09 00:10:22 UTC
HMDB IDHMDB01345
Secondary Accession NumbersNone
Metabolite Identification
Common Name4-Trimethylammoniobutanal
Description4-Trimethylammoniobutanal is a substrate for Serine hydroxymethyltransferase (cytosolic), Serine hydroxymethyltransferase (mitochondrial), Aldehyde dehydrogenase (mitochondrial), Fatty aldehyde dehydrogenase, 4-trimethylaminobutyraldehyde dehydrogenase, Aldehyde dehydrogenase (dimeric NADP-preferring), Aldehyde dehydrogenase family 7 member A1, Aldehyde dehydrogenase 1A3 and Aldehyde dehydrogenase X (mitochondrial).
Structure
Thumb
Synonyms
  1. 4-Trimethylammoniobutanal
  2. gamma-Trimethylaminobutyraldehyde
  3. N,N,N-Trimethyl-4-oxo-1-Butanaminium
  4. Trimethyl-(4-oxobutyl)ammonium
  5. Trimethylaminobutyraldehyde
Chemical FormulaC7H16NO
Average Molecular Weight130.208
Monoisotopic Molecular Weight130.123189139
IUPAC Nametrimethyl(4-oxobutyl)azanium
Traditional IUPAC Name4-trimethylammoniobutanal
CAS Registry Number64595-66-0
SMILES
C[N+](C)(C)CCCC=O
InChI Identifier
InChI=1S/C7H16NO/c1-8(2,3)6-4-5-7-9/h7H,4-6H2,1-3H3/q+1
InChI KeyOITBLCDWXSXNCN-UHFFFAOYSA-N
Chemical Taxonomy
KingdomOrganic Compounds
Super ClassAliphatic Acyclic Compounds
ClassAlkylamines
Sub ClassQuaternary Ammonium Salts
Other Descriptors
  • a small molecule(Cyc)
  • butanals(ChEBI)
Substituents
  • Aldehyde
Direct ParentQuaternary Ammonium Salts
Ontology
StatusExpected and Not Quantified
Origin
  • Endogenous
Biofunction
  • Lipid catabolism, Fatty acid transport, Energy production
ApplicationNot Available
Cellular locations
  • Cytoplasm
  • 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
water solubility0.083 g/LALOGPS
logP-3.1ALOGPS
logP-4.1ChemAxon
logS-3.3ALOGPS
pKa (strongest acidic)14.36ChemAxon
pKa (strongest basic)-7ChemAxon
physiological charge1ChemAxon
hydrogen acceptor count1ChemAxon
hydrogen donor count0ChemAxon
polar surface area17.07ChemAxon
rotatable bond count4ChemAxon
refractivity50.52ChemAxon
polarizability15.69ChemAxon
Spectra
SpectraNot Available
Biological Properties
Cellular Locations
  • Cytoplasm
  • Mitochondria
Biofluid LocationsNot Available
Tissue LocationNot Available
Pathways
NameSMPDB LinkKEGG Link
Carnitine SynthesisSMP00465Not 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 IDFDB022567
KNApSAcK IDNot Available
Chemspider ID130
KEGG Compound IDC01149
BioCyc ID4-TRIMETHYLAMMONIOBUTANAL
BiGG ID36920
Wikipedia LinkNot Available
NuGOwiki LinkHMDB01345
Metagene LinkHMDB01345
METLIN ID6179
PubChem Compound133
PDB IDNot Available
ChEBI ID18020
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available

Enzymes

Gene Name:
ALDH9A1
Uniprot ID:
P49189
Reactions
4-Trimethylammoniobutanal + NAD + Water unknown 4-Trimethylammoniobutanoic acid + NADHdetails
4-Trimethylammoniobutanal + NAD + Water unknown 4-Trimethylammoniobutanoic acid + NADH + Hydrogen Iondetails
Gene Name:
ALDH7A1
Uniprot ID:
P49419
Reactions
4-Trimethylammoniobutanal + NAD + Water unknown 4-Trimethylammoniobutanoic acid + NADH + Hydrogen Iondetails
Gene Name:
ALDH2
Uniprot ID:
P05091
Reactions
4-Trimethylammoniobutanal + NAD + Water unknown 4-Trimethylammoniobutanoic acid + NADH + Hydrogen Iondetails
Gene Name:
ALDH3A2
Uniprot ID:
P51648
Reactions
4-Trimethylammoniobutanal + NAD + Water unknown 4-Trimethylammoniobutanoic acid + NADH + Hydrogen Iondetails
Gene Name:
ALDH1B1
Uniprot ID:
P30837
Reactions
4-Trimethylammoniobutanal + NAD + Water unknown 4-Trimethylammoniobutanoic acid + NADH + Hydrogen Iondetails