Showing metabocard for Trimethyltridecanoic acid (BMDB0002396)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 22:55:06 UTC
Update Date2020-04-22 15:10:56 UTC
BMDB IDBMDB0002396
Secondary Accession Numbers
  • BMDB02396
Metabolite Identification
Common NameTrimethyltridecanoic acid
DescriptionTrimethyltridecanoic acid, also known as 4,8,12-tri-me 13:0 or 4,8,12-TMTD, belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review a significant number of articles have been published on Trimethyltridecanoic acid.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
4,8,12-TMTDChEBI
4,8,12-Tri-me 13:0ChEBI
4,8,12-Tri-me C13:0ChEBI
4,8,12-Trimethyldecylic acidChEBI
Trimethyldecanoic acidChEBI
4,8,12-TrimethyldecylateGenerator
TrimethyldecanoateGenerator
TrimethyltridecanoateGenerator
4,8,12-Trimethyl-tridecanoateHMDB, Generator
4,8,12-Trimethyl-tridecanoic acidHMDB
4,8,12-TrimethyltridecanoateHMDB
4,8,12-Trimethyltridecanoic acidHMDB, MeSH
Chemical FormulaC16H32O2
Average Molecular Weight256.4241
Monoisotopic Molecular Weight256.240230268
IUPAC Name4,8,12-trimethyltridecanoic acid
Traditional Nametrimethyltridecanoic acid
CAS Registry Number10339-73-8
SMILES
CC(C)CCCC(C)CCCC(C)CCC(O)=O
InChI Identifier
InChI=1S/C16H32O2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16(17)18/h13-15H,5-12H2,1-4H3,(H,17,18)
InChI KeyFUYCAQNCWDAOLQ-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassSesquiterpenoids
Direct ParentSesquiterpenoids
Alternative Parents
Substituents
  • Sesquiterpenoid
  • Farsesane sesquiterpenoid
  • Long-chain fatty acid
  • Branched fatty acid
  • Methyl-branched fatty acid
  • Fatty acyl
  • Fatty acid
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxide
  • Carbonyl group
  • Organic oxygen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
  • Exogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cell membrane
  • Cytoplasm
  • Membrane
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP5.94ALOGPS
logP5.78ChemAxon
logS-5.7ALOGPS
pKa (Strongest Acidic)5.04ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity76.93 m³·mol⁻¹ChemAxon
Polarizability33.09 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-8920000000-41b7b38ce4f193e1a139View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-03ki-9421000000-9dc22fa5171f54b71280View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0290000000-170b0027924ef8889e91View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0bti-5960000000-f230a955d5461f660483View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0aor-9500000000-0d78f53cb4b8c94a8c27View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0090000000-f3b31442140c2dcaa3e6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4r-1090000000-5596a27b853f3785687bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9320000000-ebbd1844d8e16baacc79View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0090000000-4e97984e77112e036261View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-1090000000-a8a2d9872bfee66767cfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0lyc-4940000000-090ff8dc3df8a6885766View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4r-4390000000-3f4038949bebc3123c62View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0c10-9300000000-7e8fef2fc60fc89e4056View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-3b2e3bf66f74ae25f86eView in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Cytoplasm
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0002396
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB022994
KNApSAcK IDNot Available
Chemspider ID133527
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound151503
PDB IDNot Available
ChEBI ID58966
References
Synthesis ReferenceSpath, Ernst; Kesztler, Friedrich. Natural coumarins. XXXI. Constitution of ammoresinol. Berichte der Deutschen Chemischen Gesellschaft [Abteilung] B: Abhandlungen (1937), 70B 1255-8.
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available