Showing metabocard for TG(a-15:0/8:0/10:0)[rac] (BMDB0082274)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-07 05:56:37 UTC
Update Date2020-04-22 17:52:19 UTC
BMDB IDBMDB0082274
Secondary Accession Numbers
  • BMDB82274
Metabolite Identification
Common NameTG(a-15:0/8:0/10:0)[rac]
DescriptionTG(a-15:0/8:0/10:0)[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-15:0/8:0/10:0)[rac].
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-anteisopentadecanoyl-2-capryloyl-3-animal fats-glycerolLipid Annotator, HMDB
TAG(a-15:0/8:0/10:0)Lipid Annotator, HMDB
Tracylglycerol(33:0)Lipid Annotator, HMDB
TriacylglycerolLipid Annotator, HMDB
TAG(33:0)Lipid Annotator, HMDB
TriglycerideLipid Annotator, HMDB
TG(a-15:0/8:0/10:0)[rac]Lipid Annotator
TG(33:0)Lipid Annotator, HMDB
TG(a-15:0/8:0/10:0)Lipid Annotator, HMDB
1-anteisopentadecanoyl-2-octanoyl-3-decanoic acid-glycerolLipid Annotator, HMDB
Tracylglycerol(a-15:0/8:0/10:0)Lipid Annotator, HMDB
Chemical FormulaC36H68O6
Average Molecular Weight596.934
Monoisotopic Molecular Weight596.50158991
IUPAC Name(2R)-3-(decanoyloxy)-2-(octanoyloxy)propyl 12-methyltetradecanoate
Traditional Name(2R)-3-(decanoyloxy)-2-(octanoyloxy)propyl 12-methyltetradecanoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCCCCCCCC)(COC(=O)CCCCCCCCCCC(C)CC)OC(=O)CCCCCCC
InChI Identifier
InChI=1S/C36H68O6/c1-5-8-10-12-15-20-23-27-34(37)40-30-33(42-36(39)29-25-18-11-9-6-2)31-41-35(38)28-24-21-17-14-13-16-19-22-26-32(4)7-3/h32-33H,5-31H2,1-4H3/t32?,33-/m1/s1
InChI KeyXTKASFRECBHDTR-ZHZZGXISSA-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
logP9.27ALOGPS
logP12.1ChemAxon
logS-7.6ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count34ChemAxon
Refractivity172.22 m³·mol⁻¹ChemAxon
Polarizability76.84 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, Positivesplash10-03di-0000009000-30e916903ee5e981141bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0000009000-30e916903ee5e981141bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-14mj-0004930000-f4c7d3486c7c5dd6ea04View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0000009000-2d2d79ae6f09f26f9890View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0000009000-2d2d79ae6f09f26f9890View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0kdj-0104930000-d30536fa7aa26fa35409View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000009000-f0c1c15cb4e0ef240a4aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0000009000-f0c1c15cb4e0ef240a4aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-14jk-0040904000-477cc99abdd03e98b9edView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-3300390000-812ad772e2e27e1c77f3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ads-9200230000-cc51598af6ca4ffc50a9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a59-8790010000-9a53b187970c63d78ebfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0000009000-8ea783391d20226c49cbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0000009000-8ea783391d20226c49cbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-0000009000-8ea783391d20226c49cbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00ke-0752790000-3c1b42e231400e17db60View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0096-0930100000-94dd609e04f5b12bb32fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00dl-0940000000-156b15da759c054cc843View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0100887
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB072671
KNApSAcK IDNot Available
Chemspider ID74864846
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131809049
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available