Showing metabocard for TG(12:0/13:0/13:0) (BMDB0076479)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-06 04:38:33 UTC
Update Date2020-04-22 17:15:43 UTC
BMDB IDBMDB0076479
Secondary Accession Numbers
  • BMDB76479
Metabolite Identification
Common NameTG(12:0/13:0/13:0)
DescriptionTG(12:0/13:0/13:0) 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(12:0/13:0/13:0) is made up of one dodecanoyl(R1), one tridecanoyl(R2), and one tridecanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Dodecanoyl-2-animal fats-3-animal fats-glycerolHMDB
TAG(12:0/13:0/13:0)HMDB
TriacylglycerolHMDB
Tracylglycerol(38:0)HMDB
TG(38:0)HMDB
TriglycerideHMDB
Tracylglycerol(12:0/13:0/13:0)HMDB
TAG(38:0)HMDB
1-Dodecanoyl-2-tridecyloyl-3-tridecyloyl-glycerolHMDB
(2S)-1-(Dodecanoyloxy)-3-(tridecanoyloxy)propan-2-yl tridecanoic acidHMDB
TG(12:0/13:0/13:0)Lipid Annotator
Chemical FormulaC41H78O6
Average Molecular Weight667.069
Monoisotopic Molecular Weight666.579840232
IUPAC Name(2S)-1-(dodecanoyloxy)-3-(tridecanoyloxy)propan-2-yl tridecanoate
Traditional Name(2S)-1-(dodecanoyloxy)-3-(tridecanoyloxy)propan-2-yl tridecanoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCC)(COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCC
InChI Identifier
InChI=1S/C41H78O6/c1-4-7-10-13-16-19-22-25-28-31-34-40(43)46-37-38(36-45-39(42)33-30-27-24-21-18-15-12-9-6-3)47-41(44)35-32-29-26-23-20-17-14-11-8-5-2/h38H,4-37H2,1-3H3/t38-/m0/s1
InChI KeyVXCJXWNYKQMQNK-LHEWISCISA-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
logP9.97ALOGPS
logP14.48ChemAxon
logS-7.7ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count40ChemAxon
Refractivity195.28 m³·mol⁻¹ChemAxon
Polarizability87.73 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, Positivesplash10-001i-0000009000-0ed1721b606bc1fecac0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0000009000-0ed1721b606bc1fecac0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gb9-0000903000-e5447ae9fa9c85042360View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000009000-169e44bcfbbbce14cafaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0000009000-169e44bcfbbbce14cafaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-0040904000-ef00fc26cd76cafb0e90View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0360609000-9d031fb37dfbaf8c1f36View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0gw4-0290200000-d3aed66cfbdd397a5eb6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03dj-1590200000-8827a6874d39488d9e0dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0000009000-f21fa357ce514a22e6afView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0000009000-f21fa357ce514a22e6afView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gb9-0100903000-4b7b5dc79edcbec46c89View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0000009000-a97cfce0ca3ec1e01a36View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0000009000-a97cfce0ca3ec1e01a36View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-0000009000-a97cfce0ca3ec1e01a36View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-1200319000-ab1fe4155c90c026929bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052b-8601498000-be8620a9c948c7177549View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0592-5890010000-5475ba881d59f9d5933bView in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0095085
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB066871
KNApSAcK IDNot Available
Chemspider ID74859070
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131803261
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available