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Human Metabolome Database Version 3.5

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Showing metabocard for 4-Trimethylammoniobutanal (HMDB01345)

Record Information
Version 3.5
Creation Date 2005-11-16 08:48:42 -0700
Update Date 2013-02-08 17:10:22 -0700
HMDB ID HMDB01345
Secondary Accession Numbers None
Metabolite Identification
Common Name 4-Trimethylammoniobutanal
Description 4-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
Download: MOL | SDF | SMILES | InChI
Display: 2D Structure | 3D Structure
Synonyms
  1. 4-Trimethylammoniobutanal
  2. gamma-Trimethylaminobutyraldehyde
  3. N,N,N-Trimethyl-4-oxo-1-Butanaminium
  4. Trimethyl-(4-oxobutyl)ammonium
  5. Trimethylaminobutyraldehyde
Chemical Formula C7H16NO
Average Molecular Weight 130.208
Monoisotopic Molecular Weight 130.123189139
IUPAC Name trimethyl(4-oxobutyl)azanium
Traditional IUPAC Name 4-trimethylammoniobutanal
CAS Registry Number 64595-66-0
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 Key OITBLCDWXSXNCN-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom Organic Compounds
Super Class Aliphatic Acyclic Compounds
Class Alkylamines
Sub Class Quaternary Ammonium Salts
Other Descriptors
  • a small molecule(Cyc)
  • butanals(ChEBI)
Substituents
  • Aldehyde
Direct Parent Quaternary Ammonium Salts
Ontology
Status Expected and Not Quantified
Origin
  • Endogenous
Biofunction
  • Lipid catabolism, Fatty acid transport, Energy production
Application Not Available
Cellular locations
  • Cytoplasm
  • Mitochondria
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 0.083 g/L ALOGPS
LogP -3.07 ALOGPS
LogP -4.1 ChemAxon
LogS -3.30 ALOGPS
pKa (strongest acidic) 14.36 ChemAxon
pKa (strongest basic) -7 ChemAxon
Hydrogen Acceptor Count 1 ChemAxon
Hydrogen Donor Count 0 ChemAxon
Polar Surface Area 17.07 A2 ChemAxon
Rotatable Bond Count 4 ChemAxon
Refractivity 50.52 ChemAxon
Polarizability 15.69 ChemAxon
Formal Charge 1 ChemAxon
Physiological Charge 1 ChemAxon
Spectra
Not Available
Biological Properties
Cellular Locations
  • Cytoplasm
  • Mitochondria
Biofluid Locations Not Available
Tissue Location Not Available
Pathways
Name SMPDB Link KEGG Link
Carnitine Synthesis SMP00465 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 FDB022567
KNApSAcK ID Not Available
Chemspider ID 130 Link_out
KEGG Compound ID C01149 Link_out
BioCyc ID 4-TRIMETHYLAMMONIOBUTANAL Link_out
BiGG ID 36920 Link_out
Wikipedia Link Not Available
NuGOwiki Link HMDB01345 Link_out
Metagene Link HMDB01345 Link_out
METLIN ID 6179 Link_out
PubChem Compound 133 Link_out
PDB ID Not Available
ChEBI ID 18020 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 + Water unknown 4-Trimethylammoniobutanoic acid + NADH details
4-Trimethylammoniobutanal + NAD + Water unknown 4-Trimethylammoniobutanoic acid + NADH + Hydrogen Ion details
Gene Name: ALDH9A1
Uniprot ID: P49189 Link_out
Protein Sequence: FASTA
Gene Sequence: FASTA
Name: Alpha-aminoadipic semialdehyde dehydrogenase
Reactions:
4-Trimethylammoniobutanal + NAD + Water unknown 4-Trimethylammoniobutanoic acid + NADH + Hydrogen Ion details
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:
4-Trimethylammoniobutanal + NAD + Water unknown 4-Trimethylammoniobutanoic acid + NADH + Hydrogen Ion details
Gene Name: ALDH2
Uniprot ID: P05091 Link_out
Protein Sequence: FASTA
Gene Sequence: FASTA
Name: Fatty aldehyde dehydrogenase
Reactions:
4-Trimethylammoniobutanal + NAD + Water unknown 4-Trimethylammoniobutanoic acid + NADH + Hydrogen Ion details
Gene Name: ALDH3A2
Uniprot ID: P51648 Link_out
Protein Sequence: FASTA
Gene Sequence: FASTA
Name: Aldehyde dehydrogenase X, mitochondrial
Reactions:
4-Trimethylammoniobutanal + NAD + Water unknown 4-Trimethylammoniobutanoic acid + NADH + Hydrogen Ion details
Gene Name: ALDH1B1
Uniprot ID: P30837 Link_out
Protein Sequence: FASTA
Gene Sequence: FASTA