Showing metabocard for TG(13:0/a-15:0/i-14:0)[rac] (BMDB0078792)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-07 02:16:44 UTC
Update Date2020-04-22 17:30:21 UTC
BMDB IDBMDB0078792
Secondary Accession Numbers
  • BMDB78792
Metabolite Identification
Common NameTG(13:0/a-15:0/i-14:0)[rac]
DescriptionTG(13:0/a-15:0/i-14:0)[rac] 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. Based on a literature review a significant number of articles have been published on TG(13:0/a-15:0/i-14:0)[rac].
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-animal fats-2-anteisopentadecanoyl-3-isotetradecanoyl-glycerolLipid Annotator, HMDB
Tracylglycerol(42:0)Lipid Annotator, HMDB
TriacylglycerolLipid Annotator, HMDB
TG(13:0/a-15:0/i-14:0)[rac]Lipid Annotator
1-tridecyloyl-2-anteisopentadecanoyl-3-isotetradecanoyl-glycerolLipid Annotator, HMDB
TriglycerideLipid Annotator, HMDB
TAG(13:0/a-15:0/i-14:0)Lipid Annotator, HMDB
TAG(42:0)Lipid Annotator, HMDB
TG(13:0/a-15:0/i-14:0)Lipid Annotator, HMDB
Tracylglycerol(13:0/a-15:0/i-14:0)Lipid Annotator, HMDB
TG(42:0)Lipid Annotator, HMDB
(2S)-1-[(12-Methyltridecanoyl)oxy]-3-(tridecanoyloxy)propan-2-yl 12-methyltetradecanoic acidGenerator, HMDB
Chemical FormulaC45H86O6
Average Molecular Weight723.177
Monoisotopic Molecular Weight722.642440489
IUPAC Name(2S)-1-[(12-methyltridecanoyl)oxy]-3-(tridecanoyloxy)propan-2-yl 12-methyltetradecanoate
Traditional Name(2S)-1-[(12-methyltridecanoyl)oxy]-3-(tridecanoyloxy)propan-2-yl 12-methyltetradecanoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCC)(COC(=O)CCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCC(C)CC
InChI Identifier
InChI=1S/C45H86O6/c1-6-8-9-10-11-12-13-20-25-30-35-43(46)49-38-42(39-50-44(47)36-31-26-21-16-14-18-23-28-33-40(3)4)51-45(48)37-32-27-22-17-15-19-24-29-34-41(5)7-2/h40-42H,6-39H2,1-5H3/t41?,42-/m0/s1
InChI KeyUPRMKLWYLPAUHM-QWRJABQPSA-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
logP9.96ALOGPS
logP15.94ChemAxon
logS-7.8ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count42ChemAxon
Refractivity213.58 m³·mol⁻¹ChemAxon
Polarizability95.66 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, Positivesplash10-0006-0000000900-396577773223fda3ba4fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0000000900-396577773223fda3ba4fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0act-0000940300-0c1bbebc7364ec77e4baView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0000000900-ef55c4ed517a7cf683c2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0000000900-ef55c4ed517a7cf683c2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01ri-0090990900-af32887d93a070e4e27bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-8340303900-2b7a6298ebf3912a6f28View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0adi-9010001000-e7612038ccc2173c54f0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-056r-9271010000-a0a631e361a8a4d7fb9eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0080510900-d417ea4d7b88e5e3be0aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0090100000-65e3e12a05c2e13c66d5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0cfu-0290100000-225c299752bbd3d282d0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000000900-487bf2cf36214179ac31View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0000000900-487bf2cf36214179ac31View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-0000000900-487bf2cf36214179ac31View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0000000900-c83d51e3f6cbcd42c11eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0000000900-c83d51e3f6cbcd42c11eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-059t-0010940300-7310cad52fae912461eeView in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0097402
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB069188
KNApSAcK IDNot Available
Chemspider ID74861379
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131805572
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available