Showing metabocard for TG(8:0/i-12:0/i-15:0) (BMDB0075996)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-06 04:14:14 UTC
Update Date2020-04-22 17:12:38 UTC
BMDB IDBMDB0075996
Secondary Accession Numbers
  • BMDB75996
Metabolite Identification
Common NameTG(8:0/i-12:0/i-15:0)
DescriptionTG(8:0/i-12:0/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/i-12:0/i-15:0) is made up of one octanoyl(R1), one 10-methylundecanoyl(R2), and one 13-methyltetradecanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-capryloyl-2-isododecanoyl-3-isopentadecanoyl-glycerolSMPDB, HMDB
TG(8:0/i-12:0/i-15:0)SMPDB
TG(35:0)SMPDB, HMDB
Tag(8:0/i-12:0/i-15:0)SMPDB, HMDB
Tag(35:0)SMPDB, HMDB
Triacylglycerol(8:0/i-12:0/i-15:0)SMPDB, HMDB
Triacylglycerol(35:0)SMPDB, HMDB
TriacylglycerolSMPDB, HMDB
TriglycerideSMPDB, HMDB
Tracylglycerol(35:0)Lipid Annotator, HMDB
1-octanoyl-2-isododecanoyl-3-isopentadecanoyl-glycerolLipid Annotator, HMDB
Tracylglycerol(8:0/i-12:0/i-15:0)Lipid Annotator, HMDB
Chemical FormulaC38H72O6
Average Molecular Weight624.988
Monoisotopic Molecular Weight624.532890038
IUPAC Name(2S)-2-[(10-methylundecanoyl)oxy]-3-(octanoyloxy)propyl 13-methyltetradecanoate
Traditional Name(2S)-2-[(10-methylundecanoyl)oxy]-3-(octanoyloxy)propyl 13-methyltetradecanoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCC)(COC(=O)CCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCC(C)C
InChI Identifier
InChI=1S/C38H72O6/c1-6-7-8-16-23-28-36(39)42-31-35(44-38(41)30-25-20-15-14-18-22-27-34(4)5)32-43-37(40)29-24-19-13-11-9-10-12-17-21-26-33(2)3/h33-35H,6-32H2,1-5H3/t35-/m0/s1
InChI KeyBIYRXCUNSNJKBB-DHUJRADRSA-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
logP9.21ALOGPS
logP12.83ChemAxon
logS-7.7ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count35ChemAxon
Refractivity181.37 m³·mol⁻¹ChemAxon
Polarizability80.95 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, Positivesplash10-0006-0000009000-f43484fd59086848e8d5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0000009000-f43484fd59086848e8d5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-003r-0004903000-606644302568c6d065c1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-006x-0761709000-8076295dfeced4591683View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004l-0790100000-4f1f146e245d65c37f98View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-002f-0940100000-9c20373c98597a51fd76View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-6601309000-a4cdfefd9127baa2cc72View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a7r-9400101000-58b9d5b7d414b8c603e8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a59-9441000000-9ff1ca3a71fcb957e529View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0000009000-2acdfe7342d76989ad6dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0000009000-2acdfe7342d76989ad6dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-003r-0104903000-57e8029fabff55d60028View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000009000-288b9c40495c20333f2cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0000009000-288b9c40495c20333f2cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-0000009000-288b9c40495c20333f2cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0000009000-95b1e139f5534894625cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0000009000-95b1e139f5534894625cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001s-0040904000-d156aa16987aab56cecbView in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0072626
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB044627
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131779421
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available