Showing metabocard for TG(18:3(6Z,9Z,12Z)/O-18:0/18:3(6Z,9Z,12Z)) (BMDB0106959)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 09:50:02 UTC
Update Date2020-04-22 20:04:48 UTC
BMDB IDBMDB0106959
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(18:3(6Z,9Z,12Z)/O-18:0/18:3(6Z,9Z,12Z))
DescriptionTG(18:3(6Z,9Z,12Z)/O-18:0/18:3(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)/O-18:0/18:3(6Z,9Z,12Z)) is made up of one 6Z,9Z,12Z-octadecatrienoyl(R1), one octadecyl(R2), and one 6Z,9Z,12Z-octadecatrienoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
TG(18:3/18:0/18:3)HMDB
TriacylglycerolHMDB
TAG(54:6)HMDB
TriglycerideHMDB
Tracylglycerol(18:3/18:0/18:3)HMDB
TG(54:6)HMDB
1-g-Linolenoyl-2-stearyl-3-g-linolenoyl-glycerolHMDB
Tracylglycerol(54:6)HMDB
1-(6Z,9Z,12Z-Octadecatrienoyl)-2-octadecanyl-3-(6Z,9Z,12Z-octadecatrienoyl)-glycerolHMDB
TAG(18:3/18:0/18:3)HMDB
TG(18:3(6Z,9Z,12Z)/o-18:0/18:3(6Z,9Z,12Z))Lipid Annotator
3-[(6Z,9Z,12Z)-Octadeca-6,9,12-trienoyloxy]-2-(octadecyloxy)propyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoic acidGenerator
Chemical FormulaC57H100O5
Average Molecular Weight865.4009
Monoisotopic Molecular Weight864.75707631
IUPAC Name3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]-2-(octadecyloxy)propyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
Traditional Name3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]-2-(octadecyloxy)propyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
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)OCCCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C57H100O5/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-60-55(53-61-56(58)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)54-62-57(59)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h17-18,20-21,26-27,29-30,35-36,38-39,55H,4-16,19,22-25,28,31-34,37,40-54H2,1-3H3/b20-17-,21-18-,29-26-,30-27-,38-35-,39-36-
InChI KeyMAFGIHINUIZRFP-UNWRXRHASA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as lineolic acids and derivatives. These are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassLineolic acids and derivatives
Direct ParentLineolic acids and derivatives
Alternative Parents
Substituents
  • Octadecanoid
  • Alkyldiacylglycerol
  • Glycerolipid
  • Glycerol ether
  • Fatty acid ester
  • Dicarboxylic acid or derivatives
  • Carboxylic acid ester
  • Ether
  • Dialkyl ether
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxygen compound
  • Carbonyl group
  • Organic oxide
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
  • Exogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cell membrane
  • Cytoplasm
  • 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
logP11.02ALOGPS
logP19.8ChemAxon
logS-8ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area61.83 ŲChemAxon
Rotatable Bond Count50ChemAxon
Refractivity275.84 m³·mol⁻¹ChemAxon
Polarizability113.62 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, Positivesplash10-02t9-0090051070-1c7c666053a2c90d4d90View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0j4i-0092021210-dbdc255c1141ea9e7810View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0wmi-0090011200-a643fdfc8c1a76b42f55View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-08i0-0090011030-ce8d3db331b52f4f7528View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-056r-0090000000-26d4bac36bde3882e62cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-1091000000-ff0c6656ab5b1c10b1d3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014r-4141090770-c79bc9587bcdf82a9f6aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052u-6010010910-6fb913438b8814f407c9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kr-2393073800-7d78f3b567a00e30020fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004r-0086090030-4b85de5925d00f11e7e7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014s-0059030000-e51e355052284ea09a28View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-056r-3091000000-e36a23921e862fad3a00View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Cytoplasm
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0053251
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 Compound131763901
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available