Showing metabocard for TG(8:0/i-14:0/a-13:0)[rac] (BMDB0074967)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-06 03:47:36 UTC
Update Date2020-04-22 17:05:52 UTC
BMDB IDBMDB0074967
Secondary Accession Numbers
  • BMDB74967
Metabolite Identification
Common NameTG(8:0/i-14:0/a-13:0)[rac]
DescriptionTG(8:0/i-14:0/a-13:0) 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/i-14:0/a-13:0) is made up of one octanoyl(R1), one 12-methyltridecanoyl(R2), and one 10-methyldodecanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-capryloyl-2-isotetradecanoyl-3-anteisotridecanoyl-glycerolSMPDB, HMDB
TG(8:0/i-14:0/a-13:0)SMPDB, HMDB
TG(35:0)SMPDB, HMDB
Tag(8:0/i-14:0/a-13:0)SMPDB, HMDB
Tag(35:0)SMPDB, HMDB
Triacylglycerol(8:0/i-14:0/a-13:0)SMPDB, HMDB
Triacylglycerol(35:0)SMPDB, HMDB
TriacylglycerolSMPDB, HMDB
TriglycerideSMPDB, HMDB
1-octanoyl-2-isotetradecanoyl-3-anteisotridecanoyl-glycerolLipid Annotator, HMDB
Tracylglycerol(35:0)Lipid Annotator, HMDB
Tracylglycerol(8:0/i-14:0/a-13:0)Lipid Annotator, HMDB
TG(8:0/i-14:0/a-13:0)[rac]Lipid Annotator
Chemical FormulaC38H72O6
Average Molecular Weight624.988
Monoisotopic Molecular Weight624.532890038
IUPAC Name(2S)-1-[(10-methyldodecanoyl)oxy]-3-(octanoyloxy)propan-2-yl 12-methyltridecanoate
Traditional Name(2S)-1-[(10-methyldodecanoyl)oxy]-3-(octanoyloxy)propan-2-yl 12-methyltridecanoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCC)(COC(=O)CCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCC(C)C
InChI Identifier
InChI=1S/C38H72O6/c1-6-8-9-16-23-28-36(39)42-31-35(32-43-37(40)29-24-19-15-14-18-22-27-34(5)7-2)44-38(41)30-25-20-13-11-10-12-17-21-26-33(3)4/h33-35H,6-32H2,1-5H3/t34?,35-/m0/s1
InChI KeyGRLCDRYVKFODRW-HTIIIDOHSA-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
logP9.33ALOGPS
logP12.83ChemAxon
logS-7.7ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count35ChemAxon
Refractivity181.37 m³·mol⁻¹ChemAxon
Polarizability80.66 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, Positivesplash10-0006-0000009000-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, Positivesplash10-03hb-0004903000-5393f9db5b16675519e6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00fr-0582609000-f60108aaa9f73c4f39feView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0pdl-0490100000-4cbb1b609174c0651e09View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-056u-0890000000-0889c1f463e01d4eba8fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-5331209000-cdd3b668ee6990273d57View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0bvr-9220111000-461f074f68438e8447c0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a5a-9360000000-7414d6dcea7416fd1871View 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, Positivesplash10-001i-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, Positivesplash10-0ut0-0040904000-9cc542eb589712bb3197View 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, Positivesplash10-03gk-0104903000-cd2ad723fb569a9465b1View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0071593
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB043594
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131778397
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available