Showing metabocard for TG(8:0/a-15:0/i-16:0)[rac] (BMDB0074993)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-06 03:48:11 UTC
Update Date2020-04-22 17:06:02 UTC
BMDB IDBMDB0074993
Secondary Accession Numbers
  • BMDB74993
Metabolite Identification
Common NameTG(8:0/a-15:0/i-16:0)[rac]
DescriptionTG(8:0/a-15:0/i-16:0) 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/a-15:0/i-16:0) is made up of one octanoyl(R1), one 12-methyltetradecanoyl(R2), and one 14-methylpentadecanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-capryloyl-2-anteisopentadecanoyl-3-isohexadecanoyl-glycerolSMPDB, HMDB
TG(8:0/a-15:0/i-16:0)SMPDB, HMDB
TG(39:0)SMPDB, HMDB
Tag(8:0/a-15:0/i-16:0)SMPDB, HMDB
Tag(39:0)SMPDB, HMDB
Triacylglycerol(8:0/a-15:0/i-16:0)SMPDB, HMDB
Triacylglycerol(39:0)SMPDB, HMDB
TriacylglycerolSMPDB, HMDB
TriglycerideSMPDB, HMDB
Tracylglycerol(39:0)Lipid Annotator, HMDB
1-octanoyl-2-anteisopentadecanoyl-3-isohexadecanoyl-glycerolLipid Annotator, HMDB
Tracylglycerol(8:0/a-15:0/i-16:0)Lipid Annotator, HMDB
TG(8:0/a-15:0/i-16:0)[rac]Lipid Annotator
Chemical FormulaC42H80O6
Average Molecular Weight681.096
Monoisotopic Molecular Weight680.595490296
IUPAC Name(2S)-2-[(12-methyltetradecanoyl)oxy]-3-(octanoyloxy)propyl 14-methylpentadecanoate
Traditional Name(2S)-2-[(12-methyltetradecanoyl)oxy]-3-(octanoyloxy)propyl 14-methylpentadecanoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCC)(COC(=O)CCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCC(C)CC
InChI Identifier
InChI=1S/C42H80O6/c1-6-8-9-20-27-32-40(43)46-35-39(48-42(45)34-29-24-19-15-14-17-22-26-31-38(5)7-2)36-47-41(44)33-28-23-18-13-11-10-12-16-21-25-30-37(3)4/h37-39H,6-36H2,1-5H3/t38?,39-/m0/s1
InChI KeyYXAULSWKYKGLHZ-RVFUZGKFSA-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
logP9.79ALOGPS
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
Polarizability89.17 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
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, Positivesplash10-002r-0000943000-d20cab099f8a78c9ddf4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004l-0580449000-fbf18bd6f263fbdb92e0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014l-0490000000-f9cc6d870e188c971388View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-0790000000-ef7c63199646efa7a603View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-6330219000-1e3f8d724021ecfa2074View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9110011000-52a3ded344824114dd4fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6s-9351100000-e594a65c5e4e59d837e1View 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, Positivesplash10-01p6-0090999000-a5000e04a4c9ee190a98View 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, Positivesplash10-002r-0010943000-21ddef7023ad2ed92189View 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
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0071619
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB043620
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131778423
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available