Showing metabocard for TG(i-19:0/i-12:0/8:0) (BMDB0091036)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-07 15:35:19 UTC
Update Date2020-04-22 18:47:41 UTC
BMDB IDBMDB0091036
Secondary Accession Numbers
  • BMDB91036
Metabolite Identification
Common NameTG(i-19:0/i-12:0/8:0)
DescriptionTG(i-19:0/i-12:0/8:0) 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(i-19:0/i-12:0/8:0) is made up of one 17-methyloctadecanoyl(R1), one 10-methylundecanoyl(R2), and one octanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-isononadecanoyl-2-isododecanoyl-3-capryloyl-glycerolLipid Annotator, HMDB
TG(39:0)Lipid Annotator, HMDB
TAG(39:0)Lipid Annotator, HMDB
Tracylglycerol(39:0)Lipid Annotator, HMDB
TriacylglycerolLipid Annotator, HMDB
Tracylglycerol(i-19:0/i-12:0/8:0)Lipid Annotator, HMDB
TriglycerideLipid Annotator, HMDB
TAG(i-19:0/i-12:0/8:0)Lipid Annotator, HMDB
TG(i-19:0/i-12:0/8:0)Lipid Annotator
1-isononadecanoyl-2-isododecanoyl-3-octanoyl-glycerolLipid Annotator, HMDB
(2R)-2-[(10-Methylundecanoyl)oxy]-3-(octanoyloxy)propyl 17-methyloctadecanoic acidGenerator, HMDB
Chemical FormulaC42H80O6
Average Molecular Weight681.096
Monoisotopic Molecular Weight680.595490296
IUPAC Name(2R)-2-[(10-methylundecanoyl)oxy]-3-(octanoyloxy)propyl 17-methyloctadecanoate
Traditional Name(2R)-2-[(10-methylundecanoyl)oxy]-3-(octanoyloxy)propyl 17-methyloctadecanoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCCCCCC)(COC(=O)CCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCC(C)C
InChI Identifier
InChI=1S/C42H80O6/c1-6-7-8-20-27-32-40(43)46-35-39(48-42(45)34-29-24-19-18-22-26-31-38(4)5)36-47-41(44)33-28-23-17-15-13-11-9-10-12-14-16-21-25-30-37(2)3/h37-39H,6-36H2,1-5H3/t39-/m1/s1
InChI KeyLUUKOLJLNWMVOI-LDLOPFEMSA-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
logP9.72ALOGPS
logP14.61ChemAxon
logS-7.8ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count39ChemAxon
Refractivity199.78 m³·mol⁻¹ChemAxon
Polarizability89.55 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, Positivesplash10-0002-0000009000-a44bb5f42de5a1ae200eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0000009000-a44bb5f42de5a1ae200eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-0009997000-14d30a14bf6c806f3eb9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000009000-9396795dbc2df771836fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0000009000-9396795dbc2df771836fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-0319997000-a12b3923800f8c898ef0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004j-0752249000-69f5db090a4c0dff2356View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0982010000-10cff2c6d4ea2bfbc26aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004m-0941000000-aff2e29fc34122da99c3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000000900-695da9e0d66dd1f66a59View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0000000900-695da9e0d66dd1f66a59View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-0000000900-695da9e0d66dd1f66a59View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-5611119000-611261d199a55b1cef43View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0541-9601022000-e9d808bb373d495a2afeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-053r-9642000000-ebd0b97047320a1a14c8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0000009000-63ad216e53297c6978a6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0000009000-63ad216e53297c6978a6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052u-0009999000-20127854003e138b6ed8View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0109656
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB081475
KNApSAcK IDNot Available
Chemspider ID74873536
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131817720
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available