Showing metabocard for TG(18:2(9Z,12Z)/18:3(6Z,9Z,12Z)/O-18:0) (BMDB0106384)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 09:07:23 UTC
Update Date2020-04-22 20:01:10 UTC
BMDB IDBMDB0106384
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(18:2(9Z,12Z)/18:3(6Z,9Z,12Z)/O-18:0)
DescriptionTG(18:2(9Z,12Z)/18:3(6Z,9Z,12Z)/O-18:0) 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(18:2(9Z,12Z)/18:3(6Z,9Z,12Z)/O-18:0) is made up of one 9Z,12Z-octadecadienoyl(R1), one 6Z,9Z,12Z-octadecatrienoyl(R2), and one octadecyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(9Z,12Z-Octadecadienoyl)-2-(6Z,9Z,12Z-octadecatrienoyl)-3-octadecanyl-glycerolHMDB
1-Linoleoyl-2-g-linolenoyl-3-stearyl-glycerolHMDB
TAG(18:2/18:3/18:0)HMDB
TAG(54:5)HMDB
TG(18:2/18:3/18:0)HMDB
TG(54:5)HMDB
Tracylglycerol(18:2/18:3/18:0)HMDB
Tracylglycerol(54:5)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(18:2(9Z,12Z)/18:3(6Z,9Z,12Z)/o-18:0)Lipid Annotator
(2R)-1-[(9Z,12Z)-Octadeca-9,12-dienoyloxy]-3-(octadecyloxy)propan-2-yl (6Z,9Z)-octadeca-6,9,12-trienoic acidGenerator
Chemical FormulaC57H102O5
Average Molecular Weight867.438
Monoisotopic Molecular Weight866.772726384
IUPAC Name(2R)-1-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-3-(octadecyloxy)propan-2-yl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
Traditional Name(2R)-1-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-3-(octadecyloxy)propan-2-yl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC
InChI Identifier
InChI=1S/C57H102O5/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-60-53-55(62-57(59)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)54-61-56(58)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h17-18,20-21,26-27,29-30,36,39,55H,4-16,19,22-25,28,31-35,37-38,40-54H2,1-3H3/b20-17-,21-18-,29-26-,30-27-,39-36-/t55-/m1/s1
InChI KeyVZECUZTZXUJIHD-XRSDMOMXSA-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
logP11.05ALOGPS
logP20.16ChemAxon
logS-8.2ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area61.83 ŲChemAxon
Rotatable Bond Count51ChemAxon
Refractivity274.72 m³·mol⁻¹ChemAxon
Polarizability115.31 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, Positivesplash10-029i-0072091280-dc75454dcd0a9afa6539View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0iki-0093032510-3c9e98a6498d66d4b4c9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0w90-0082022910-25f92676202b41b59c81View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-02di-0090011020-59888545d8b9e8ef4de9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0091011000-fc005c5f883d798b1543View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-1091000000-50a0093801f9ab48fdbbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014r-3030040980-6d2bc2028eda0ba135a4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0aba-9120010810-7496f5d83fbdfd600ac4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03k9-1392101500-7fc7a94119747c4a4c8bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014r-0051081090-a187d88837b21ac80be2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05n0-0039050000-eebab1f28d70e22c549eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-1092000000-427af4372cc6dd942fb4View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Cytoplasm
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0052650
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 Compound131763304
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available