Showing metabocard for TG(i-13:0/a-15:0/8:0)[rac] (BMDB0078735)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-06 07:04:34 UTC
Update Date2020-04-22 17:30:00 UTC
BMDB IDBMDB0078735
Secondary Accession Numbers
  • BMDB78735
Metabolite Identification
Common NameTG(i-13:0/a-15:0/8:0)[rac]
DescriptionTG(i-13:0/a-15:0/8:0)[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(i-13:0/a-15:0/8:0)[rac].
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-isotridecanoyl-2-anteisopentadecanoyl-3-capryloyl-glycerolLipid Annotator, HMDB
TG(i-13:0/a-15:0/8:0)[rac]Lipid Annotator
TriacylglycerolLipid Annotator, HMDB
Tracylglycerol(i-13:0/a-15:0/8:0)Lipid Annotator, HMDB
Tracylglycerol(36:0)Lipid Annotator, HMDB
TAG(i-13:0/a-15:0/8:0)Lipid Annotator, HMDB
TriglycerideLipid Annotator, HMDB
TG(36:0)Lipid Annotator, HMDB
TG(i-13:0/a-15:0/8:0)Lipid Annotator, HMDB
TAG(36:0)Lipid Annotator, HMDB
1-isotridecanoyl-2-anteisopentadecanoyl-3-octanoyl-glycerolLipid Annotator, HMDB
(2R)-1-[(11-Methyldodecanoyl)oxy]-3-(octanoyloxy)propan-2-yl 12-methyltetradecanoic acidGenerator, HMDB
Chemical FormulaC39H74O6
Average Molecular Weight639.015
Monoisotopic Molecular Weight638.548540103
IUPAC Name(2R)-1-[(11-methyldodecanoyl)oxy]-3-(octanoyloxy)propan-2-yl 12-methyltetradecanoate
Traditional Name(2R)-1-[(11-methyldodecanoyl)oxy]-3-(octanoyloxy)propan-2-yl 12-methyltetradecanoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCCCCCC)(COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCC(C)CC
InChI Identifier
InChI=1S/C39H74O6/c1-6-8-9-17-24-29-37(40)43-32-36(33-44-38(41)30-25-20-16-12-13-18-22-27-34(3)4)45-39(42)31-26-21-15-11-10-14-19-23-28-35(5)7-2/h34-36H,6-33H2,1-5H3/t35?,36-/m1/s1
InChI KeyXHXSKGYKRIKWRZ-BEBVUIBBSA-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
logP9.46ALOGPS
logP13.27ChemAxon
logS-7.8ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count36ChemAxon
Refractivity185.97 m³·mol⁻¹ChemAxon
Polarizability83.05 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, Positivesplash10-0a4i-0000009000-f0a58fa5fad480d99bafView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0000009000-f0a58fa5fad480d99bafView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-002b-0004903000-565bb7c5a746d0693933View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000009000-5dfb05e6553aa8729621View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0000009000-5dfb05e6553aa8729621View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uka-0090999000-cf6b9055bc16c09a67a4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000009000-65bd852687bb227267a1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0000009000-65bd852687bb227267a1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-002b-0104903000-3df2aa6c72e65e39b29bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000l-0681609000-941fd05c63639307a079View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014l-0490100000-5e11383b27be7477d677View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-0980100000-2aead3d76aacecc97e7aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-6231209000-b5e0a4f663d8a84581a9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ab9-9210010000-6045117c6753c8132eacView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6s-9341000000-8a18e7817ec99eb9964bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0000009000-b04629da917188e944f0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0000009000-b04629da917188e944f0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-0000009000-b04629da917188e944f0View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0097345
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB069131
KNApSAcK IDNot Available
Chemspider ID74861322
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131805515
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available