Showing metabocard for TG(8:0/8:0/i-12:0) (BMDB0074845)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-06 03:44:51 UTC
Update Date2020-04-22 17:05:06 UTC
BMDB IDBMDB0074845
Secondary Accession Numbers
  • BMDB74845
Metabolite Identification
Common NameTG(8:0/8:0/i-12:0)
DescriptionTG(8:0/8:0/i-12:0) 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/i-12:0) is made up of one octanoyl(R1), one octanoyl(R2), and one 10-methylundecanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-capryloyl-2-capryloyl-3-isododecanoyl-glycerolSMPDB, HMDB
TG(8:0/8:0/i-12:0)SMPDB
TG(28:0)SMPDB, HMDB
Tag(8:0/8:0/i-12:0)SMPDB, HMDB
Tag(28:0)SMPDB, HMDB
Triacylglycerol(8:0/8:0/i-12:0)SMPDB, HMDB
Triacylglycerol(28:0)SMPDB, HMDB
TriacylglycerolSMPDB, HMDB
TriglycerideSMPDB, HMDB
Tracylglycerol(28:0)Lipid Annotator, HMDB
1-octanoyl-2-octanoyl-3-isododecanoyl-glycerolLipid Annotator, HMDB
Tracylglycerol(8:0/8:0/i-12:0)Lipid Annotator, HMDB
Chemical FormulaC31H58O6
Average Molecular Weight526.799
Monoisotopic Molecular Weight526.423339588
IUPAC Name(2S)-2,3-bis(octanoyloxy)propyl 10-methylundecanoate
Traditional Name(2S)-2,3-bis(octanoyloxy)propyl 10-methylundecanoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCC)(COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCC
InChI Identifier
InChI=1S/C31H58O6/c1-5-7-9-13-18-22-29(32)35-25-28(37-31(34)24-20-14-10-8-6-2)26-36-30(33)23-19-16-12-11-15-17-21-27(3)4/h27-28H,5-26H2,1-4H3/t28-/m0/s1
InChI KeyXBIYZIDGFSGBTD-NDEPHWFRSA-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
logP8.09ALOGPS
logP9.88ChemAxon
logS-7.4ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count29ChemAxon
Refractivity149.22 m³·mol⁻¹ChemAxon
Polarizability66.26 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, Positivesplash10-0006-0000090000-59ec041b6275a9bdb715View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0000090000-59ec041b6275a9bdb715View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0059-0009030000-7f467b4a38b54723668bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-005d-0916050000-cbf964ce1b1abb7a1f65View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00u6-0911000000-d6f7797310546d6f2dc0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-0910000000-9e2c18708bf599426087View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0000090000-82de606cf7f9acf8cc9bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0000090000-82de606cf7f9acf8cc9bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0059-0109030000-66ce88c1f6d8dbec4cd3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-3204090000-349837ecbef7d40f87d0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-056r-9324320000-25b289622708bc01d4b6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0kc2-9840000000-4564b9fffa4e2b64862aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000090000-80512a0672cea2d47438View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0000090000-80512a0672cea2d47438View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-0000090000-80512a0672cea2d47438View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0000090000-91db62f2461886880860View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0000090000-91db62f2461886880860View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6i-0099090000-dc4f95aa6e619822c09fView in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0071469
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB043470
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131778274
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available