Showing metabocard for TG(8:0/8:0/a-13:0)[rac] (BMDB0074623)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-06 03:39:52 UTC
Update Date2020-04-22 17:03:42 UTC
BMDB IDBMDB0074623
Secondary Accession Numbers
  • BMDB74623
Metabolite Identification
Common NameTG(8:0/8:0/a-13:0)[rac]
DescriptionTG(8:0/8:0/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(8:0/8:0/a-13:0) is made up of one octanoyl(R1), one octanoyl(R2), and one 10-methyldodecanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-capryloyl-2-capryloyl-3-anteisotridecanoyl-glycerolSMPDB, HMDB
TG(8:0/8:0/a-13:0)SMPDB, HMDB
TG(29:0)SMPDB, HMDB
Tag(8:0/8:0/a-13:0)SMPDB, HMDB
Tag(29:0)SMPDB, HMDB
Triacylglycerol(8:0/8:0/a-13:0)SMPDB, HMDB
Triacylglycerol(29:0)SMPDB, HMDB
TriacylglycerolSMPDB, HMDB
TriglycerideSMPDB, HMDB
1-octanoyl-2-octanoyl-3-anteisotridecanoyl-glycerolLipid Annotator, HMDB
TG(8:0/8:0/a-13:0)[rac]Lipid Annotator
Tracylglycerol(29:0)Lipid Annotator, HMDB
Tracylglycerol(8:0/8:0/a-13:0)Lipid Annotator, HMDB
Chemical FormulaC32H60O6
Average Molecular Weight540.826
Monoisotopic Molecular Weight540.438989652
IUPAC Name(2S)-2,3-bis(octanoyloxy)propyl 10-methyldodecanoate
Traditional Name(2S)-2,3-bis(octanoyloxy)propyl 10-methyldodecanoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCC)(COC(=O)CCCCCCCCC(C)CC)OC(=O)CCCCCCC
InChI Identifier
InChI=1S/C32H60O6/c1-5-8-10-14-19-23-30(33)36-26-29(38-32(35)25-21-15-11-9-6-2)27-37-31(34)24-20-17-13-12-16-18-22-28(4)7-3/h28-29H,5-27H2,1-4H3/t28?,29-/m0/s1
InChI KeyHCDORBWZWOHWNG-XIJSCUBXSA-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
logP8.42ALOGPS
logP10.32ChemAxon
logS-7.4ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count30ChemAxon
Refractivity153.82 m³·mol⁻¹ChemAxon
Polarizability68.33 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, Positivesplash10-0a4i-0000090000-eb59738320c3188f358cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0000090000-eb59738320c3188f358cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004n-0009030000-d2addb3bc86789f49a99View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0000090000-2998dc6a14c90b875e10View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0000090000-2998dc6a14c90b875e10View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-0000090000-2998dc6a14c90b875e10View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000090000-b37bdf40d00d33b3e758View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0000090000-b37bdf40d00d33b3e758View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004n-0109030000-4f76d6d4de695cb525aeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01pd-0945260000-b00f80a3f09094fed15bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00r6-0921000000-2689d2e371eb94cf95b2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-0930000000-bd1de405ee4c782791f1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000090000-b891265171a22481bbb8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0000090000-b891265171a22481bbb8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ur2-0090990000-1c75cfa6c53d04ca7583View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-2204090000-544b6eaa468274450f8cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05i3-9433530000-0607706196b2f0552bbdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ki2-9760000000-44c0bb97e80a9c1f4ce3View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0071246
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB043247
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131778053
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available