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Showing Compound Betaine aldehyde (FDB022513)

Record Information
Version1.0
Creation date2011-09-21 00:15:09 UTC
Update date2024-11-29 22:26:10 UTC
Primary IDFDB022513
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameBetaine aldehyde
DescriptionBetaine aldehyde, also known as BTL, belongs to the class of organic compounds known as tetraalkylammonium salts. These are organonitrogen compounds containing a quaternary ammonium substituted with four alkyl chains. Betaine aldehyde is an extremely weak basic (essentially neutral) compound (based on its pKa). Betaine aldehyde exists in all living organisms, ranging from bacteria to humans. In humans, betaine aldehyde is involved in betaine metabolism. Outside of the human body, Betaine aldehyde has been detected, but not quantified in, several different foods, such as sourdoughs, summer savories, loganberries, burbots, and celery stalks. This could make betaine aldehyde a potential biomarker for the consumption of these foods. Betaine aldehyde is an intermediate in the metabolism of glycine, serine and threonine. The human aldehyde dehydrogenase (EC1.2.1.3) facilitates the conversion of betaine aldehyde to glycine betaine. Betaine aldehyde is a substrate for Choline dehydrogenase (mitochondrial).
CAS Number7418-61-3
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
Glycine betaine aldehydeChEBI
(Formylmethyl)trimethyl-ammoniumHMDB
(Formylmethyl)trimethylammoniumHMDB
BTLHMDB
N,N,N-Trimethyl-2-oxo ethanaminiumHMDB
N,N,N-Trimethyl-2-oxo-ethanaminiumHMDB
Trimethyl(formylmethyl)ammoniumHMDB
Betaine aldehydeHMDB
N,N,N-Trimethyl-2-oxoethanaminiumHMDB
(formylmethyl)trimethyl-Ammoniumhmdb
N,N,N-trimethyl-2-oxo Ethanaminiumhmdb
N,N,N-trimethyl-2-oxo-Ethanaminiumhmdb
Predicted Properties
PropertyValueSource
Water Solubility0.93 g/LALOGPS
logP-2.7ALOGPS
logP-4.7ChemAxon
logS-2.2ALOGPS
pKa (Strongest Basic)-8.2ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity41.06 m³·mol⁻¹ChemAxon
Polarizability11.64 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC5H12NO
IUPAC nametrimethyl(2-oxoethyl)azanium
InChI IdentifierInChI=1S/C5H12NO/c1-6(2,3)4-5-7/h5H,4H2,1-3H3/q+1
InChI KeySXKNCCSPZDCRFD-UHFFFAOYSA-N
Isomeric SMILESC[N+](C)(C)CC=O
Average Molecular Weight102.1549
Monoisotopic Molecular Weight102.091889011
Classification
Description Belongs to the class of organic compounds known as tetraalkylammonium salts. These are organonitrogen compounds containing a quaternary ammonium substituted with four alkyl chains.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassQuaternary ammonium salts
Direct ParentTetraalkylammonium salts
Alternative Parents
Substituents
  • Tetraalkylammonium salt
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic salt
  • Organooxygen compound
  • Carbonyl group
  • Amine
  • Aldehyde
  • Organic cation
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSBetaine aldehyde, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0pb9-9200000000-421de623448d638559baSpectrum
Predicted GC-MSBetaine aldehyde, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-0pb9-9400000000-f6a6158eae2887c8c1b62017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-0a4i-9000000000-a88ccc4efc693cee968e2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-0udi-1900000000-c0d04b882f6ce11b3cd02017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-0udi-3900000000-4f77db778fd255f71dd22017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-0a4i-9100000000-5c1b81d01b1990f7dca02017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-0a4i-9000000000-692d4006b060a156af582017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - n/a 7V, positivesplash10-0a4i-9000000000-a0f8f51b132a9c6b49fe2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 4V, positivesplash10-0f6x-9400000000-22287f9ceaea3897977a2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 5V, positivesplash10-0udl-9700000000-d1b3630f59ab06687bec2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 7V, positivesplash10-0udl-9700000000-5daee890b99e88ca38632020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 10V, positivesplash10-0zfu-9500000000-ad58eac6d9e695625dfd2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 15V, positivesplash10-0a4l-9200000000-cd66506aaa5b99e644412020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 17V, positivesplash10-0a4l-9100000000-9d37cb03fd6c5fcec3e62020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 20V, positivesplash10-0a4i-9000000000-7a7c6e00e7abea9f08142020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 23V, positivesplash10-0a4i-9000000000-651a97bfe861cc4973f72020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 25V, positivesplash10-0a4i-9000000000-59d7cad20ff065ba2f6f2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 27V, positivesplash10-0a4i-9000000000-485481563cd89be3d7362020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 30V, positivesplash10-0a4i-9000000000-c2ada75b19fab2af1a112020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 33V, positivesplash10-0a4i-9000000000-9235a6f53edfdaa4de3e2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 35V, positivesplash10-0a4i-9000000000-e42443a076dcb59982c92020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 40V, positivesplash10-0a4i-9000000000-7d7369273ce75b201fbe2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 45V, positivesplash10-0a4l-9000000000-2a95a181dc0fc993aaa32020-07-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-1900000000-b4d3df384d18e299514f2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-9700000000-1e9685e60dac719516892017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00e9-9000000000-766e4b072c03c25f14772017-09-01View Spectrum
NMRNot Available
ChemSpider ID244
ChEMBL IDCHEMBL1231491
KEGG Compound IDC00576
Pubchem Compound ID249
Pubchem Substance IDNot Available
ChEBI ID15710
Phenol-Explorer IDNot Available
DrugBank IDDB04401
HMDB IDHMDB01252
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG ID35400
KNApSAcK IDNot Available
HET IDBTL
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDBTL
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
Pathways
NameSMPDB LinkKEGG Link
Betaine MetabolismSMP00123 map00260
Metabolism and Physiological Effects of DimethylglycineSMP0124873 Not Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference