Showing metabocard for TG(18:0/12:0/i-13:0) (BMDB0089334)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-07 13:43:12 UTC
Update Date2020-04-22 18:36:54 UTC
BMDB IDBMDB0089334
Secondary Accession Numbers
  • BMDB89334
Metabolite Identification
Common NameTG(18:0/12:0/i-13:0)
DescriptionTG(18:0/12:0/i-13:0) belongs to the family of triradyglycerols, which are glycerolipids lipids containing a common glycerol backbone to which at least one fatty acyl group is esterified. Their general formula is [R1]OCC(CO[R2])O[R3]. TG(18:0/12:0/i-13:0) is made up of one octadecanoyl(R1), one dodecanoyl(R2), and one 11-methyldodecanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-octadecanoyl-2-dodecanoyl-3-isotridecanoyl-glycerolLipid Annotator, HMDB
TG(18:0/12:0/i-13:0)Lipid Annotator
TG(43:0)Lipid Annotator, HMDB
TriacylglycerolLipid Annotator, HMDB
1-stearoyl-2-dodecanoyl-3-isotridecanoyl-glycerolLipid Annotator, HMDB
TAG(18:0/12:0/i-13:0)Lipid Annotator, HMDB
Tracylglycerol(18:0/12:0/i-13:0)Lipid Annotator, HMDB
TriglycerideLipid Annotator, HMDB
Tracylglycerol(43:0)Lipid Annotator, HMDB
TAG(43:0)Lipid Annotator, HMDB
(2S)-2-(Dodecanoyloxy)-3-[(11-methyldodecanoyl)oxy]propyl octadecanoic acidGenerator, HMDB
Chemical FormulaC46H88O6
Average Molecular Weight737.204
Monoisotopic Molecular Weight736.658090554
IUPAC Name(2S)-2-(dodecanoyloxy)-3-[(11-methyldodecanoyl)oxy]propyl octadecanoate
Traditional Name(2S)-2-(dodecanoyloxy)-3-[(11-methyldodecanoyl)oxy]propyl octadecanoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCC
InChI Identifier
InChI=1S/C46H88O6/c1-5-7-9-11-13-15-16-17-18-19-20-22-25-29-33-37-44(47)50-40-43(52-46(49)39-35-31-26-21-14-12-10-8-6-2)41-51-45(48)38-34-30-27-23-24-28-32-36-42(3)4/h42-43H,5-41H2,1-4H3/t43-/m0/s1
InChI KeyZRSMKRJNDJWAIB-QLKFWGTOSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerolipids
Sub ClassTriradylcglycerols
Direct ParentTriacylglycerols
Alternative Parents
Substituents
  • Triacyl-sn-glycerol
  • Tricarboxylic acid or derivatives
  • Fatty acid ester
  • Fatty acyl
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Adiposome
  • Cell membrane
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP10.21ALOGPS
logP16.54ChemAxon
logS-7.8ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count44ChemAxon
Refractivity218.23 m³·mol⁻¹ChemAxon
Polarizability98.26 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0180240900-b4ce764b154ccbd102f2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0059-0291010000-4320b15a7a1231d0f99eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-06ur-0390010000-b63806c606d72fd2a12eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000000900-61cf1616bce1fd688177View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0000000900-61cf1616bce1fd688177View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fe0-0000490300-5052a9dc0a648a4c9f59View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-7510130900-06eb8b4ff1100ffb280dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ac0-9300011000-4d8353141c6279783e6dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a59-9852010000-abad8a3121d369631269View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000000900-5f74721f66bb8428e1b8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0000000900-5f74721f66bb8428e1b8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-0000000900-5f74721f66bb8428e1b8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000000900-9ff1aa2b40f0da0b3dc8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0000000900-9ff1aa2b40f0da0b3dc8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fe0-0100490300-49914473002aa053e088View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0000000900-428ca15cf4bb30c875f1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0000000900-428ca15cf4bb30c875f1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0596-0090990900-a19261ce7a7910a536a9View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0107952
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB079773
KNApSAcK IDNot Available
Chemspider ID74871843
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131816058
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available