Showing metabocard for TG(18:3(6Z,9Z,12Z)/24:1(15Z)/18:3(6Z,9Z,12Z)) (BMDB0106755)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 09:34:54 UTC
Update Date2020-04-22 20:03:31 UTC
BMDB IDBMDB0106755
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(18:3(6Z,9Z,12Z)/24:1(15Z)/18:3(6Z,9Z,12Z))
DescriptionTG(18:3(6Z,9Z,12Z)/24:1(15Z)/18:3(6Z,9Z,12Z)) 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(18:3(6Z,9Z,12Z)/24:1(15Z)/18:3(6Z,9Z,12Z)) is made up of one 6Z,9Z,12Z-octadecatrienoyl(R1), one 15Z-tetracosenoyl(R2), and one 6Z,9Z,12Z-octadecatrienoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Tracylglycerol(18:3/24:1/18:3)HMDB
TriacylglycerolHMDB
TG(18:3/24:1/18:3)HMDB
TriglycerideHMDB
TG(60:7)HMDB
TAG(60:7)HMDB
TAG(18:3/24:1/18:3)HMDB
1-g-Linolenoyl-2-nervonoyl-3-g-linolenoyl-glycerolHMDB
1-(6Z,9Z,12Z-Octadecatrienoyl)-2-(15Z-tetracosanoyl)-3-(6Z,9Z,12Z-octadecatrienoyl)-glycerolHMDB
Tracylglycerol(60:7)HMDB
TG(18:3(6Z,9Z,12Z)/24:1(15Z)/18:3(6Z,9Z,12Z))Lipid Annotator
Chemical FormulaC63H108O6
Average Molecular Weight961.528
Monoisotopic Molecular Weight960.814591188
IUPAC Name1,3-bis[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propan-2-yl (15Z)-tetracos-15-enoate
Traditional Name1,3-bis[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propan-2-yl (15Z)-tetracos-15-enoate
CAS Registry NumberNot Available
SMILES
[H]C(COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)(COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC
InChI Identifier
InChI=1S/C63H108O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-32-33-36-39-42-45-48-51-54-57-63(66)69-60(58-67-61(64)55-52-49-46-43-40-37-34-26-23-20-17-14-11-8-5-2)59-68-62(65)56-53-50-47-44-41-38-35-27-24-21-18-15-12-9-6-3/h17-18,20-21,25-28,34-35,40-41,43-44,60H,4-16,19,22-24,29-33,36-39,42,45-59H2,1-3H3/b20-17-,21-18-,28-25-,34-26-,35-27-,43-40-,44-41-
InChI KeyLTONGFUOJZJYON-HVXAALMISA-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
  • Exogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Adiposome
  • Cell membrane
  • 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
logP10.84ALOGPS
logP21.73ChemAxon
logS-8.1ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count55ChemAxon
Refractivity304.32 m³·mol⁻¹ChemAxon
Polarizability124.5 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, Positivesplash10-004i-0000000009-014027f75ed943516ad4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0000000009-014027f75ed943516ad4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01qb-0000099007-9ba6b5fd46a06d3d0508View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0000000009-3288b0a15b867518157fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0000000009-3288b0a15b867518157fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01pk-0011099007-5ffb2ceff8611730e144View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0000000009-90f57f63fa6c579af35aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0000000009-90f57f63fa6c579af35aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-0000000009-90f57f63fa6c579af35aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0044918003-1c84bd320f0d21af6b29View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014l-0009001000-b90022a18241abec0c79View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0690-2049000000-f8c272c5d6fe6dc4f5e5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03ea-0125024029-25d2289026687e7c1c71View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-3109001051-404a42be3fcdfd3befefView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-0139001020-fc6d0343b4f6faa237d7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0000000009-d498647141a2bfa0f21dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0000000009-d498647141a2bfa0f21dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fri-0040009004-88177877a3edb9799d0cView in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0053041
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131763692
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available