Showing metabocard for TG(a-17:0/8:0/i-16:0)[rac] (BMDB0086613)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-07 10:40:59 UTC
Update Date2020-04-22 18:19:46 UTC
BMDB IDBMDB0086613
Secondary Accession Numbers
  • BMDB86613
Metabolite Identification
Common NameTG(a-17:0/8:0/i-16:0)[rac]
DescriptionTG(a-17:0/8:0/i-16:0)[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/i-16:0)[rac].
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-anteisoheptadecanoyl-2-capryloyl-3-isohexadecanoyl-glycerolLipid Annotator, HMDB
TAG(a-17:0/8:0/i-16:0)Lipid Annotator, HMDB
TriacylglycerolLipid Annotator, HMDB
TG(a-17:0/8:0/i-16:0)[rac]Lipid Annotator
TAG(41:0)Lipid Annotator, HMDB
TriglycerideLipid Annotator, HMDB
TG(a-17:0/8:0/i-16:0)Lipid Annotator, HMDB
Tracylglycerol(a-17:0/8:0/i-16:0)Lipid Annotator, HMDB
Tracylglycerol(41:0)Lipid Annotator, HMDB
1-anteisoheptadecanoyl-2-octanoyl-3-isohexadecanoyl-glycerolLipid Annotator, HMDB
TG(41:0)Lipid Annotator, HMDB
(2R)-3-[(14-Methylpentadecanoyl)oxy]-2-(octanoyloxy)propyl 14-methylhexadecanoic acidGenerator, HMDB
Chemical FormulaC44H84O6
Average Molecular Weight709.15
Monoisotopic Molecular Weight708.626790425
IUPAC Name(2R)-3-[(14-methylpentadecanoyl)oxy]-2-(octanoyloxy)propyl 14-methylhexadecanoate
Traditional Name(2R)-3-[(14-methylpentadecanoyl)oxy]-2-(octanoyloxy)propyl 14-methylhexadecanoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCCCCCCCCCCCC(C)C)(COC(=O)CCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCC
InChI Identifier
InChI=1S/C44H84O6/c1-6-8-9-22-31-36-44(47)50-41(37-48-42(45)34-29-25-20-16-12-10-14-18-23-27-32-39(3)4)38-49-43(46)35-30-26-21-17-13-11-15-19-24-28-33-40(5)7-2/h39-41H,6-38H2,1-5H3/t40?,41-/m1/s1
InChI KeyWLUHIXHJEXDGAT-PUOOBJKZSA-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
logP9.94ALOGPS
logP15.5ChemAxon
logS-7.8ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count41ChemAxon
Refractivity208.98 m³·mol⁻¹ChemAxon
Polarizability93.77 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, Negativesplash10-0a4i-0381460900-0569c39501bd5e4c09aeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05vp-0970100000-6b1c948f49f70d590ec8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0aor-1491000000-4896c360d5932b61328cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0000000900-4b1418c1e9d97e430859View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0000000900-4b1418c1e9d97e430859View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-10kr-0000940300-5203a6a09242d4996777View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-8420241900-de7f45138a5d1c6e4e1eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a6r-9200012000-733a05e2a9eabb9d37f6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6u-9654010000-39e3091c7190ab29436aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0000000900-e6897a9b687f0c90fc34View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0000000900-e6897a9b687f0c90fc34View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-100i-0010940300-a78e20b7ce5ca1db98bbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0000000900-8e166db45d26b6edb44fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0000000900-8e166db45d26b6edb44fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0br0-0090990900-e407d033e93b5c8532d4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0000000900-64b3b811c7fc9955909eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0000000900-64b3b811c7fc9955909eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-0000000900-64b3b811c7fc9955909eView in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0105231
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB077054
KNApSAcK IDNot Available
Chemspider ID74869155
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131813362
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available