Showing metabocard for TG(a-17:0/10:0/8:0)[rac] (BMDB0086666)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-07 10:44:32 UTC
Update Date2020-04-22 18:20:06 UTC
BMDB IDBMDB0086666
Secondary Accession Numbers
  • BMDB86666
Metabolite Identification
Common NameTG(a-17:0/10:0/8:0)[rac]
DescriptionTG(a-17:0/10:0/8:0)[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-17:0/10:0/8:0)[rac].
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-anteisoheptadecanoyl-2-animal fats-3-capryloyl-glycerolLipid Annotator, HMDB
TG(35:0)Lipid Annotator, HMDB
TAG(a-17:0/10:0/8:0)Lipid Annotator, HMDB
TriacylglycerolLipid Annotator, HMDB
Tracylglycerol(35:0)Lipid Annotator, HMDB
Tracylglycerol(a-17:0/10:0/8:0)Lipid Annotator, HMDB
TriglycerideLipid Annotator, HMDB
TG(a-17:0/10:0/8:0)[rac]Lipid Annotator
TAG(35:0)Lipid Annotator, HMDB
TG(a-17:0/10:0/8:0)Lipid Annotator, HMDB
1-anteisoheptadecanoyl-2-decanoic acid-3-octanoyl-glycerolLipid Annotator, HMDB
(2R)-2-(Decanoyloxy)-3-(octanoyloxy)propyl 14-methylhexadecanoic acidGenerator, HMDB
Chemical FormulaC38H72O6
Average Molecular Weight624.988
Monoisotopic Molecular Weight624.532890038
IUPAC Name(2R)-2-(decanoyloxy)-3-(octanoyloxy)propyl 14-methylhexadecanoate
Traditional Name(2R)-2-(decanoyloxy)-3-(octanoyloxy)propyl 14-methylhexadecanoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCCCCCC)(COC(=O)CCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCC
InChI Identifier
InChI=1S/C38H72O6/c1-5-8-10-12-17-23-27-31-38(41)44-35(32-42-36(39)29-25-20-11-9-6-2)33-43-37(40)30-26-22-19-16-14-13-15-18-21-24-28-34(4)7-3/h34-35H,5-33H2,1-4H3/t34?,35-/m1/s1
InChI KeyIBWSCATYYLCICJ-ICBMVRCQSA-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
logP9.55ALOGPS
logP12.99ChemAxon
logS-7.7ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count36ChemAxon
Refractivity181.42 m³·mol⁻¹ChemAxon
Polarizability81.02 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, Negativesplash10-00di-0842609000-2b5193de2751333f540cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0005-0921100000-f3f296d8fd9044c8ef9dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00tg-0920000000-1a14d2272118626fb4e9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0000009000-f43484fd59086848e8d5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0000009000-f43484fd59086848e8d5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-14lr-0004903000-0c2b8a4cea36c325703dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0000009000-2acdfe7342d76989ad6dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0000009000-2acdfe7342d76989ad6dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-14l0-0104903000-e89df3615b8c3cafd4a1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0000009000-95b1e139f5534894625cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0000009000-95b1e139f5534894625cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ab0-0040904000-ea5db167eee674fd6620View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000009000-288b9c40495c20333f2cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0000009000-288b9c40495c20333f2cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-0000009000-288b9c40495c20333f2cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-4601309000-8e466e03a1eca1165b52View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9401111000-61487d3294d8aa3c6da2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6u-9542000000-197fba3564b054102e89View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0105284
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB112154
KNApSAcK IDNot Available
Chemspider ID74869208
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131813415
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available