Showing metabocard for TG(17:0/i-15:0/8:0) (BMDB0087389)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-07 11:33:18 UTC
Update Date2020-04-22 18:24:39 UTC
BMDB IDBMDB0087389
Secondary Accession Numbers
  • BMDB87389
Metabolite Identification
Common NameTG(17:0/i-15:0/8:0)
DescriptionTG(17:0/i-15:0/8:0) 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(17:0/i-15:0/8:0) is made up of one heptadecanoyl(R1), one 13-methyltetradecanoyl(R2), and one octanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-margaroyl-2-isopentadecanoyl-3-capryloyl-glycerolLipid Annotator, HMDB
TriacylglycerolLipid Annotator, HMDB
1-heptadecanoyl-2-isopentadecanoyl-3-octanoyl-glycerolLipid Annotator, HMDB
TriglycerideLipid Annotator, HMDB
Tracylglycerol(17:0/i-15:0/8:0)Lipid Annotator, HMDB
TG(17:0/i-15:0/8:0)Lipid Annotator
TG(40:0)Lipid Annotator, HMDB
TAG(17:0/i-15:0/8:0)Lipid Annotator, HMDB
TAG(40:0)Lipid Annotator, HMDB
Tracylglycerol(40:0)Lipid Annotator, HMDB
(2R)-2-[(13-Methyltetradecanoyl)oxy]-3-(octanoyloxy)propyl heptadecanoic acidGenerator, HMDB
Chemical FormulaC43H82O6
Average Molecular Weight695.123
Monoisotopic Molecular Weight694.61114036
IUPAC Name(2R)-2-[(13-methyltetradecanoyl)oxy]-3-(octanoyloxy)propyl heptadecanoate
Traditional Name(2R)-2-[(13-methyltetradecanoyl)oxy]-3-(octanoyloxy)propyl heptadecanoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCCCCCC)(COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCC(C)C
InChI Identifier
InChI=1S/C43H82O6/c1-5-7-9-11-12-13-14-15-16-17-20-23-27-31-35-42(45)48-38-40(37-47-41(44)34-30-25-10-8-6-2)49-43(46)36-32-28-24-21-18-19-22-26-29-33-39(3)4/h39-40H,5-38H2,1-4H3/t40-/m1/s1
InChI KeySHIJJNMUUBQBQO-RRHRGVEJSA-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
logP10.01ALOGPS
logP15.21ChemAxon
logS-7.7ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count41ChemAxon
Refractivity204.43 m³·mol⁻¹ChemAxon
Polarizability92.01 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, Positivesplash10-03di-0000000900-561285064fdb2398d759View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0000000900-561285064fdb2398d759View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ufr-0000943000-8f0b61467d1b5fb1054eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0571449000-96f45f2b13bda347e570View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014l-0491010000-abccc143ce907feb2d5fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kf-1891000000-7e100aa2ac2e159d3efdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000000900-829b89c2b15c6854ba45View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0000000900-829b89c2b15c6854ba45View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pdi-0090990900-a5a37f7cd355b53146f1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-002b-5140219000-a161de5b73c42d3a82ecView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-056r-9230111000-07ad8b10740236da3e40View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6v-9442000000-40c9b90d9ad223de46cbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0000000900-a24b8e25210e420091b9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0000000900-a24b8e25210e420091b9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-0000000900-a24b8e25210e420091b9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0000000900-f4de0f441b3f958ca861View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0000000900-f4de0f441b3f958ca861View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ufr-0010943000-cc6aff8661013123a7f8View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0106007
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB077829
KNApSAcK IDNot Available
Chemspider ID74869926
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131814129
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available