Showing metabocard for 3-Dehydroxycarnitine (BMDB0006831)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesenzymes (1) Show 1 proteinXML
Record Information
Version1.0
Creation Date2016-09-30 23:26:30 UTC
Update Date2020-05-21 16:26:56 UTC
BMDB IDBMDB0006831
Secondary Accession Numbers
  • BMDB06831
Metabolite Identification
Common Name3-Dehydroxycarnitine
Description4-Trimethylammoniobutanoic acid, also known as 4-butyrobetaine or deoxycarnitine, belongs to the class of organic compounds known as straight chain fatty acids. These are fatty acids with a straight aliphatic chain. 4-Trimethylammoniobutanoic acid is a weakly acidic compound (based on its pKa).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
3-DehydroxycarnitineChEBI
4-(N-Trimethylamino)butyrateChEBI
4-(Trimethylamino)butanoateChEBI
4-ButyrobetaineChEBI
ActinineChEBI
ButyrobetaineChEBI
DeoxycarnitineChEBI
gamma-ButyrobetainChEBI
gamma-ButyrobetaineChEBI
4-(N-Trimethylamino)butyric acidGenerator
4-(Trimethylamino)butanoic acidGenerator
g-ButyrobetainGenerator
Γ-butyrobetainGenerator
g-ButyrobetaineGenerator
Γ-butyrobetaineGenerator
4-TrimethylammoniobutanoateGenerator
Deoxy-carnitineHMDB
4-TrimethylaminobutyrateHMDB
4-N-Trimethylammonium butyrateHMDB
4-Trimethylammoniobutanoic acidHMDB
Chemical FormulaC7H15NO2
Average Molecular Weight145.1995
Monoisotopic Molecular Weight145.110278729
IUPAC Name4-(trimethylazaniumyl)butanoate
Traditional Namebutyrobetaine
CAS Registry Number407-64-7
SMILES
C[N+](C)(C)CCCC([O-])=O
InChI Identifier
InChI=1S/C7H15NO2/c1-8(2,3)6-4-5-7(9)10/h4-6H2,1-3H3
InChI KeyJHPNVNIEXXLNTR-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as straight chain fatty acids. These are fatty acids with a straight aliphatic chain.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentStraight chain fatty acids
Alternative Parents
Substituents
  • Straight chain fatty acid
  • Quaternary ammonium salt
  • Tetraalkylammonium salt
  • Carboxylic acid salt
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxide
  • Amine
  • Hydrocarbon derivative
  • Organic salt
  • Organic nitrogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Organopnictogen compound
  • Organic oxygen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Adiposome
  • Cell membrane
  • Cytoplasm
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-3.2ALOGPS
logP-4ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)4.46ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area40.13 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity62.28 m³·mol⁻¹ChemAxon
Polarizability16.2 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Cytoplasm
Biospecimen Locations
  • Kidney
  • Liver
  • Placenta
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
KidneyExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal
  • Not Applicable
 details
LiverExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal
  • Not Applicable
 details
PlacentaExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal
  • Not Applicable
 details
Abnormal Concentrations
Not Available
HMDB IDHMDB0001161
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB024107
KNApSAcK IDNot Available
Chemspider ID705
KEGG Compound IDC01181
BioCyc IDGAMMA-BUTYROBETAINE
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound725
PDB IDNot Available
ChEBI ID16244
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available

Enzymes

Enzyme Details
1. Trimethyllysine dioxygenase, mitochondrial
General function:
Secondary metabolites biosynthesis, transport and catabolism
Specific function:
Converts trimethyllysine (TML) into hydroxytrimethyllysine (HTML).
Gene Name:
TMLHE
Uniprot ID:
Q0VC74
Molecular weight:
49837.0
Reactions
3-Dehydroxycarnitine + Oxoglutaric acid + Oxygen → L-Carnitine + Succinic acid + Carbon dioxidedetails