Showing metabocard for TG(8:0/i-16:0/i-12:0) (BMDB0075668)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-06 04:03:19 UTC
Update Date2020-04-22 17:10:28 UTC
BMDB IDBMDB0075668
Secondary Accession Numbers
  • BMDB75668
Metabolite Identification
Common NameTG(8:0/i-16:0/i-12:0)
DescriptionTG(8:0/i-16:0/i-12:0) 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-16:0/i-12:0) is made up of one octanoyl(R1), one 14-methylpentadecanoyl(R2), and one 10-methylundecanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-capryloyl-2-isohexadecanoyl-3-isododecanoyl-glycerolSMPDB, HMDB
TG(8:0/i-16:0/i-12:0)SMPDB
TG(36:0)SMPDB, HMDB
Tag(8:0/i-16:0/i-12:0)SMPDB, HMDB
Tag(36:0)SMPDB, HMDB
Triacylglycerol(8:0/i-16:0/i-12:0)SMPDB, HMDB
Triacylglycerol(36:0)SMPDB, HMDB
TriacylglycerolSMPDB, HMDB
TriglycerideSMPDB, HMDB
Tracylglycerol(36:0)Lipid Annotator, HMDB
Tracylglycerol(8:0/i-16:0/i-12:0)Lipid Annotator, HMDB
1-octanoyl-2-isohexadecanoyl-3-isododecanoyl-glycerolLipid Annotator, HMDB
Chemical FormulaC39H74O6
Average Molecular Weight639.015
Monoisotopic Molecular Weight638.548540103
IUPAC Name(2S)-1-[(10-methylundecanoyl)oxy]-3-(octanoyloxy)propan-2-yl 14-methylpentadecanoate
Traditional Name(2S)-1-[(10-methylundecanoyl)oxy]-3-(octanoyloxy)propan-2-yl 14-methylpentadecanoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCC)(COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCC(C)C
InChI Identifier
InChI=1S/C39H74O6/c1-6-7-8-17-24-29-37(40)43-32-36(33-44-38(41)30-25-20-16-15-19-23-28-35(4)5)45-39(42)31-26-21-14-12-10-9-11-13-18-22-27-34(2)3/h34-36H,6-33H2,1-5H3/t36-/m0/s1
InChI KeyQIFAFWSYPZLSTG-BHVANESWSA-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
logP9.35ALOGPS
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
Polarizability82.99 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, Positivesplash10-001a-0004903000-9dd8b9e9c1e4d165234eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000m-0942508000-c118589f7e4f28aecb11View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001l-0690100000-a8d98fd2e3580ffbd72cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-055g-1940000000-2a7c42010bed35484665View 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
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-3231209000-e7d5c1d5e03d02830fe2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-9230211000-0fab6d2a62a038f1edb3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052s-9442000000-e9ea45e2c361b0ed2ca4View 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, Positivesplash10-001a-0104903000-ffaef1af1593140169b8View 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, Positivesplash10-14ik-0099099000-9acdd43d7c25a7cfdaadView in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0072296
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB044297
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131779093
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available