Showing metabocard for TG(8:0/21:0/i-15:0) (BMDB0075765)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-06 04:09:00 UTC
Update Date2020-04-22 17:11:09 UTC
BMDB IDBMDB0075765
Secondary Accession Numbers
  • BMDB75765
Metabolite Identification
Common NameTG(8:0/21:0/i-15:0)
DescriptionTG(8:0/21:0/i-15:0) 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(8:0/21:0/i-15:0) is made up of one octanoyl(R1), one heneicosanoyl(R2), and one 13-methyltetradecanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-capryloyl-2-heneicosyloyl-3-isopentadecanoyl-glycerolSMPDB, HMDB
TG(8:0/21:0/i-15:0)SMPDB
TG(44:0)SMPDB, HMDB
Tag(8:0/21:0/i-15:0)SMPDB, HMDB
Tag(44:0)SMPDB, HMDB
Triacylglycerol(8:0/21:0/i-15:0)SMPDB, HMDB
Triacylglycerol(44:0)SMPDB, HMDB
TriacylglycerolSMPDB, HMDB
TriglycerideSMPDB, HMDB
Tracylglycerol(8:0/21:0/i-15:0)Lipid Annotator, HMDB
1-octanoyl-2-heneicosyloyl-3-isopentadecanoyl-glycerolLipid Annotator, HMDB
Tracylglycerol(44:0)Lipid Annotator, HMDB
Chemical FormulaC47H90O6
Average Molecular Weight751.231
Monoisotopic Molecular Weight750.673740618
IUPAC Name(2S)-1-[(13-methyltetradecanoyl)oxy]-3-(octanoyloxy)propan-2-yl henicosanoate
Traditional Name(2S)-1-[(13-methyltetradecanoyl)oxy]-3-(octanoyloxy)propan-2-yl henicosanoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCC)(COC(=O)CCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C47H90O6/c1-5-7-9-11-12-13-14-15-16-17-18-19-20-21-24-28-32-36-40-47(50)53-44(41-51-45(48)38-34-29-10-8-6-2)42-52-46(49)39-35-31-27-25-22-23-26-30-33-37-43(3)4/h43-44H,5-42H2,1-4H3/t44-/m0/s1
InChI KeyUINYJOWZFJOBPS-SJARJILFSA-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
logP10.33ALOGPS
logP16.99ChemAxon
logS-7.8ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count45ChemAxon
Refractivity222.83 m³·mol⁻¹ChemAxon
Polarizability100.47 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, Positivesplash10-014i-0000000900-9f92ed63872ff1906648View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0000000900-9f92ed63872ff1906648View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6r-0000999700-fee26ffeadb6e2a3b571View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000000900-cfb2a1044af746aa90d5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0000000900-cfb2a1044af746aa90d5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-0000000900-cfb2a1044af746aa90d5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0zfr-5113210900-82e924ece637ccc316d8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9215002100-6dfff31e62fa7b5c76c0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9425100000-e230ba605aa37b10ebf5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0005-0544313900-bd9783886495767bdcc4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0zi3-0649001000-3d766474ed481aaa47dcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-002f-1945000000-6b21cfba2e68dce1917fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0000000900-396f0aa897904e4bc62cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0000000900-396f0aa897904e4bc62cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6r-0111999700-fe8d2c50fbff5c1cc4d2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000000900-74e2e9ce308583532d2fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0000000900-74e2e9ce308583532d2fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0djk-0090909900-d1f8767e9cd5b773c8e4View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0072394
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB044395
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131779191
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available