Showing metabocard for TG(a-17:0/8:0/a-15:0)[rac] (BMDB0086603)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-07 10:40:19 UTC
Update Date2020-04-22 18:19:42 UTC
BMDB IDBMDB0086603
Secondary Accession Numbers
  • BMDB86603
Metabolite Identification
Common NameTG(a-17:0/8:0/a-15:0)[rac]
DescriptionTG(a-17:0/8:0/a-15:0)[rac] 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. Based on a literature review a significant number of articles have been published on TG(a-17:0/8:0/a-15:0)[rac].
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-anteisoheptadecanoyl-2-capryloyl-3-anteisopentadecanoyl-glycerolLipid Annotator, HMDB
TriacylglycerolLipid Annotator, HMDB
1-anteisoheptadecanoyl-2-octanoyl-3-anteisopentadecanoyl-glycerolLipid Annotator, HMDB
TriglycerideLipid Annotator, HMDB
TG(40:0)Lipid Annotator, HMDB
TAG(40:0)Lipid Annotator, HMDB
Tracylglycerol(40:0)Lipid Annotator, HMDB
Tracylglycerol(a-17:0/8:0/a-15:0)Lipid Annotator, HMDB
TG(a-17:0/8:0/a-15:0)Lipid Annotator, HMDB
TG(a-17:0/8:0/a-15:0)[rac]Lipid Annotator
TAG(a-17:0/8:0/a-15:0)Lipid Annotator, HMDB
(2S)-3-[(12-Methyltetradecanoyl)oxy]-2-(octanoyloxy)propyl 14-methylhexadecanoic acidGenerator, HMDB
Chemical FormulaC43H82O6
Average Molecular Weight695.123
Monoisotopic Molecular Weight694.61114036
IUPAC Name(2S)-3-[(12-methyltetradecanoyl)oxy]-2-(octanoyloxy)propyl 14-methylhexadecanoate
Traditional Name(2S)-3-[(12-methyltetradecanoyl)oxy]-2-(octanoyloxy)propyl 14-methylhexadecanoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCCC(C)CC)(COC(=O)CCCCCCCCCCC(C)CC)OC(=O)CCCCCCC
InChI Identifier
InChI=1S/C43H82O6/c1-6-9-10-21-30-35-43(46)49-40(37-48-42(45)34-29-25-20-16-15-18-23-27-32-39(5)8-3)36-47-41(44)33-28-24-19-14-12-11-13-17-22-26-31-38(4)7-2/h38-40H,6-37H2,1-5H3/t38?,39?,40-/m0/s1
InChI KeyBYIVDUPZUKSBQJ-FFXSEXPZSA-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
logP9.99ALOGPS
logP15.05ChemAxon
logS-7.8ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count40ChemAxon
Refractivity204.38 m³·mol⁻¹ChemAxon
Polarizability91.44 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, Positivesplash10-03di-0000000900-561285064fdb2398d759View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0000000900-561285064fdb2398d759View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ufr-0000943000-8f0b61467d1b5fb1054eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000000900-829b89c2b15c6854ba45View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0000000900-829b89c2b15c6854ba45View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-14jk-0090990900-d92b0184f0acaab7f1b7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0f6t-7510249000-22376454f5e30eb80ba5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a6r-9300021000-f5e4c95ba891aadbafa0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6r-9763010000-cc87c0da4dc4501841b2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00kf-0381359000-7cbfe24ee7683e2556f7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00mo-0971100000-e96945f10ff1bd835b49View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014l-0490000000-9e7d63a46c6b2b706acfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0000000900-f4de0f441b3f958ca861View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0000000900-f4de0f441b3f958ca861View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ufr-0010943000-cc6aff8661013123a7f8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0000000900-a24b8e25210e420091b9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0000000900-a24b8e25210e420091b9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-0000000900-a24b8e25210e420091b9View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0105221
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB077044
KNApSAcK IDNot Available
Chemspider ID74869145
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131813352
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available