Showing metabocard for TG(8:0/22:0/13:0) (BMDB0075574)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-06 04:01:12 UTC
Update Date2020-04-22 17:09:45 UTC
BMDB IDBMDB0075574
Secondary Accession Numbers
  • BMDB75574
Metabolite Identification
Common NameTG(8:0/22:0/13:0)
DescriptionTG(8:0/22:0/13:0) 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(8:0/22:0/13:0) is made up of one octanoyl(R1), one docosanoyl(R2), and one tridecanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-capryloyl-2-behenoyl-3-tridecyloyl-glycerol SMPDB, HMDB
TG(43:0) SMPDB, HMDB
Tag(8:0/22:0/13:0) SMPDB, HMDB
Tag(43:0) SMPDB, HMDB
Triacylglycerol(8:0/22:0/13:0) SMPDB, HMDB
Triacylglycerol(43:0) SMPDB, HMDB
Triacylglycerol SMPDB, HMDB
TriglycerideSMPDB, HMDB
TG(8:0/22:0/13:0)SMPDB
1-capryloyl-2-docosanoyl-3-animal fats-glycerolLipid Annotator, HMDB
TG(43:0)Lipid Annotator
TriacylglycerolLipid Annotator
1-octanoyl-2-behenoyl-3-tridecyloyl-glycerolLipid Annotator, HMDB
TAG(8:0/22:0/13:0)Lipid Annotator
Tracylglycerol(43:0)Lipid Annotator, HMDB
TAG(43:0)Lipid Annotator
Tracylglycerol(8:0/22:0/13:0)Lipid Annotator, HMDB
Chemical FormulaC46H88O6
Average Molecular Weight737.204
Monoisotopic Molecular Weight736.658090554
IUPAC Name(2S)-1-(octanoyloxy)-3-(tridecanoyloxy)propan-2-yl docosanoate
Traditional Name(2S)-1-(octanoyloxy)-3-(tridecanoyloxy)propan-2-yl docosanoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCC)(COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C46H88O6/c1-4-7-10-13-15-17-19-20-21-22-23-24-25-26-27-29-31-34-37-40-46(49)52-43(41-50-44(47)38-35-32-12-9-6-3)42-51-45(48)39-36-33-30-28-18-16-14-11-8-5-2/h43H,4-42H2,1-3H3/t43-/m0/s1
InChI KeyRZQMMUNGFPYPAJ-QLKFWGTOSA-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
logP10.44ALOGPS
logP16.7ChemAxon
logS-7.8ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count45ChemAxon
Refractivity218.29 m³·mol⁻¹ChemAxon
Polarizability98.7 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, Positivesplash10-0udi-0000000900-61cf1616bce1fd688177View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0000000900-61cf1616bce1fd688177View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00dz-0004090300-6129df1a61f6454ea390View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000000900-5f74721f66bb8428e1b8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0000000900-5f74721f66bb8428e1b8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-0000000900-5f74721f66bb8428e1b8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000000900-9ff1aa2b40f0da0b3dc8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0000000900-9ff1aa2b40f0da0b3dc8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00dw-0105090300-8087249d07c1229ffcd9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000l-0645150900-5f77a749045d9bf7c184View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014l-0639010000-03d998e35e4ca7bfa8b4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-02i6-2946010000-2986f4b04f16e04bebc5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-2205020900-c0bb27c45eabdc6b2328View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-7419012200-5dd37b8bc8d4277bdb51View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00dm-9846100000-8caf2c2fc8e596022e84View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0000000900-428ca15cf4bb30c875f1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0000000900-428ca15cf4bb30c875f1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ur8-0090990900-6c1c5f07368fd4cc51e8View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0072202
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB044203
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131779000
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available