Record Information
Version1.0
Creation date2011-09-21 00:16:03 UTC
Update date2015-07-21 06:57:16 UTC
Primary IDFDB022567
Secondary Accession NumbersNot Available
Chemical Information
FooDB 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). [HMDB]
CAS Number64595-66-0
Structure
Thumb
Synonyms
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 Area17.07 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity50.52 m³·mol⁻¹ChemAxon
Polarizability15.69 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC7H16NO
IUPAC nametrimethyl(4-oxobutyl)azanium
InChI IdentifierInChI=1S/C7H16NO/c1-8(2,3)6-4-5-7-9/h7H,4-6H2,1-3H3/q+1
InChI KeyOITBLCDWXSXNCN-UHFFFAOYSA-N
Isomeric SMILESC[N+](C)(C)CCCC=O
Average Molecular Weight130.208
Monoisotopic Molecular Weight130.123189139
Classification
Description Belongs to the class of organic compounds known as alpha-hydrogen aldehydes. These are aldehydes with the general formula HC(H)(R)C(=O)H, where R is an organyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAlpha-hydrogen aldehydes
Alternative Parents
Substituents
  • Tetraalkylammonium salt
  • Quaternary ammonium salt
  • Alpha-hydrogen aldehyde
  • Organic nitrogen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic salt
  • Organonitrogen compound
  • Amine
  • Organic cation
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Biological location:

Source:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS4-Trimethylammoniobutanal, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a4i-9100000000-498210a5d982245f2885Spectrum
Predicted GC-MS4-Trimethylammoniobutanal, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS4-Trimethylammoniobutanal, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01q9-1900000000-13b4bc9d5c138988466c2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03l0-8900000000-835996272e3c4725d9282017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-006x-9000000000-ec6aac12975790dfb4e22017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ff9-8900000000-16bdeaa9fb75c62fc3182021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0btc-9000000000-e354dff7b516137ce6992021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01ox-9000000000-0f4953c7d574c15b7c712021-09-22View Spectrum
NMRNot Available
ChemSpider ID130
ChEMBL IDNot Available
KEGG Compound IDC01149
Pubchem Compound ID133
Pubchem Substance IDNot Available
ChEBI ID18020
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB01345
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG ID36920
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Processing...
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
Pathways
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference