Showing metabocard for TG(8:0/8:0/8:0) (BMDB0011187)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-10-03 18:14:17 UTC
Update Date2020-04-22 15:43:09 UTC
BMDB IDBMDB0011187
Secondary Accession Numbers
  • BMDB11187
Metabolite Identification
Common NameTG(8:0/8:0/8:0)
DescriptionTG(8:0/8:0/8:0), also known as tritg(8:0/8:0/8:0) or tg(8:0/8:0/8:0), belongs to the class of organic compounds known as tg(8:0/8:0/8:0)s. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages. TG(8:0/8:0/8:0) exists as a liquid, possibly soluble (in water), and an extremely weak basic (essentially neutral) compound (based on its pKa) molecule. TG(8:0/8:0/8:0) can be biosynthesized from DG(8:0/8:0/0:0) and octanoyl-CoA through the action of the enzyme diacylglycerol O-acyltransferase. In cattle, TG(8:0/8:0/8:0) is involved in the metabolic pathway called de novo tg(8:0/8:0/8:0) biosynthesis TG(8:0/8:0/8:0) pathway.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1,2,3-Propanetriol trioctanoateChEBI
1,2,3-TrioctanoylglycerolChEBI
AxonaChEBI
Caprylic acid triglycerideChEBI
Caprylic acid, 1,2,3-propanetriyl esterChEBI
Caprylic triglycerideChEBI
CaprylinChEBI
Glycerin tricaprylateChEBI
Glycerol tricaprylateChEBI
Glycerol trioctanoateChEBI
Glycerol trioctanoinChEBI
Glyceryl tricaprylateChEBI
Octanoic acid triglycerideChEBI
Octanoic acid, 1,1',1''-(1,2,3-propanetriyl) esterChEBI
Octanoic acid, 1,2,3-propanetriyl esterChEBI
TricaprilinChEBI
Tricaprylic glycerideChEBI
TricaprylinChEBI
TricapryloylglycerolChEBI
Tricaprylyl glycerinChEBI
TrioctanoylglycerideChEBI
TrioctanoylglycerolChEBI
1,2,3-Propanetriol trioctanoic acidGenerator
Caprylate triglycerideGenerator
Caprylate, 1,2,3-propanetriyl esterGenerator
Glycerin tricaprylic acidGenerator
Glycerol tricaprylic acidGenerator
Glycerol trioctanoic acidGenerator
Glyceryl tricaprylic acidGenerator
Octanoate triglycerideGenerator
Octanoate, 1,1',1''-(1,2,3-propanetriyl) esterGenerator
Octanoate, 1,2,3-propanetriyl esterGenerator
2-Ethylhexanoic acid, 1,2,3-propanetriyl esterMeSH
Panasate 800MeSH
Glyceryl trioctanoateMeSH
Octanoic acid, 1,2,3- propanetriyl esterMeSH
TriethylhexanoinMeSH
TrioctanoinMeSH
1-capryloyl-2-capryloyl-3-capryloyl-glycerolLipid Annotator, HMDB
TAG(8:0/8:0/8:0)Lipid Annotator, HMDB
TAG(24:0)Lipid Annotator, HMDB
Tracylglycerol(24:0)Lipid Annotator, HMDB
TriacylglycerolLipid Annotator, HMDB
TriglycerideLipid Annotator, HMDB
TG(24:0)Lipid Annotator, HMDB
1-octanoyl-2-octanoyl-3-octanoyl-glycerolLipid Annotator, HMDB
Tracylglycerol(8:0/8:0/8:0)Lipid Annotator, HMDB
TG(8:0/8:0/8:0)Lipid Annotator, ChEBI
Chemical FormulaC27H50O6
Average Molecular Weight470.6823
Monoisotopic Molecular Weight470.360739332
IUPAC Name1,3-bis(octanoyloxy)propan-2-yl octanoate
Traditional NameRato
CAS Registry Number538-23-8
SMILES
[H]C(COC(=O)CCCCCCC)(COC(=O)CCCCCCC)OC(=O)CCCCCCC
InChI Identifier
InChI=1S/C27H50O6/c1-4-7-10-13-16-19-25(28)31-22-24(33-27(30)21-18-15-12-9-6-3)23-32-26(29)20-17-14-11-8-5-2/h24H,4-23H2,1-3H3
InChI KeyVLPFTAMPNXLGLX-UHFFFAOYSA-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 Descriptors
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
  • Exogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Adiposome
  • Cell membrane
  • Membrane
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP7.41ALOGPS
logP8.25ChemAxon
logS-6.9ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count26ChemAxon
Refractivity130.87 m³·mol⁻¹ChemAxon
Polarizability57.31 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0011187
DrugBank IDDB12176
Phenol Explorer Compound IDNot Available
FooDB IDFDB003135
KNApSAcK IDNot Available
Chemspider ID10393
KEGG Compound IDC13044
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkAxona
METLIN IDNot Available
PubChem Compound10850
PDB IDNot Available
ChEBI ID76978
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available