Showing metabocard for TG(i-15:0/8:0/14:0) (BMDB0082295)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-07 05:57:58 UTC
Update Date2020-04-22 17:52:27 UTC
BMDB IDBMDB0082295
Secondary Accession Numbers
  • BMDB82295
Metabolite Identification
Common NameTG(i-15:0/8:0/14:0)
DescriptionTG(i-15:0/8:0/14:0) 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-15:0/8:0/14:0) is made up of one 13-methyltetradecanoyl(R1), one octanoyl(R2), and one tetradecanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-isopentadecanoyl-2-capryloyl-3-tetradecanoyl-glycerolLipid Annotator, HMDB
Tracylglycerol(i-15:0/8:0/14:0)Lipid Annotator, HMDB
TriacylglycerolLipid Annotator, HMDB
TAG(i-15:0/8:0/14:0)Lipid Annotator, HMDB
TriglycerideLipid Annotator, HMDB
TG(37:0)Lipid Annotator, HMDB
TG(i-15:0/8:0/14:0)Lipid Annotator
Tracylglycerol(37:0)Lipid Annotator, HMDB
TAG(37:0)Lipid Annotator, HMDB
1-isopentadecanoyl-2-octanoyl-3-myristoyl-glycerolLipid Annotator, HMDB
Chemical FormulaC40H76O6
Average Molecular Weight653.042
Monoisotopic Molecular Weight652.564190167
IUPAC Name(2R)-2-(octanoyloxy)-3-(tetradecanoyloxy)propyl 13-methyltetradecanoate
Traditional Name(2R)-2-(octanoyloxy)-3-(tetradecanoyloxy)propyl 13-methyltetradecanoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCC(C)C)OC(=O)CCCCCCC
InChI Identifier
InChI=1S/C40H76O6/c1-5-7-9-11-12-13-14-17-20-24-27-31-38(41)44-34-37(46-40(43)33-29-22-10-8-6-2)35-45-39(42)32-28-25-21-18-15-16-19-23-26-30-36(3)4/h36-37H,5-35H2,1-4H3/t37-/m1/s1
InChI KeyTUFRYCCBPKVPPU-DIPNUNPCSA-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
logP9.67ALOGPS
logP13.88ChemAxon
logS-7.7ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count38ChemAxon
Refractivity190.63 m³·mol⁻¹ChemAxon
Polarizability85.66 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, Positivesplash10-00di-0000009000-965e7bb2ea6773dca7dcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0000009000-965e7bb2ea6773dca7dcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0m29-0010943000-8267e8651714706b0eaaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000009000-9bde11b090a503ef16dfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0000009000-9bde11b090a503ef16dfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0djk-0090999000-51f0aaa5aa827bec4113View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0ufu-0381359000-790705ad0af2d7c45d35View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-016u-0980100000-825a19ba4f82605a149fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004l-0490000000-5a99958d5e918e2fe96bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-8310169000-0941ed3d74d11f050c20View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05br-9200020000-49c916a92c45476541acView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-056r-9661000000-bee575e69dc70797af4cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0000009000-aac8acfd6272b5390166View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0000009000-aac8acfd6272b5390166View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-0000009000-aac8acfd6272b5390166View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0100908
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB072692
KNApSAcK IDNot Available
Chemspider ID74864867
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131809070
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available