Showing metabocard for TG(16:0/18:2(9Z,12Z)/O-18:0) (BMDB0098833)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 20:43:03 UTC
Update Date2020-04-22 19:13:16 UTC
BMDB IDBMDB0098833
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(16:0/18:2(9Z,12Z)/O-18:0)
DescriptionTG(16:0/18:2(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(16:0/18:2(9Z,12Z)/O-18:0) is made up of one hexadecanoyl(R1), one 9Z,12Z-octadecadienoyl(R2), and one octadecyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-3-octadecanyl-glycerolHMDB
1-Palmitoyl-2-linoleoyl-3-stearyl-glycerolHMDB
TAG(16:0/18:2/18:0)HMDB
TAG(52:2)HMDB
TG(16:0/18:2/18:0)HMDB
TG(52:2)HMDB
Tracylglycerol(16:0/18:2/18:0)HMDB
Tracylglycerol(52:2)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(16:0/18:2(9Z,12Z)/o-18:0)Lipid Annotator
(2R)-1-(Hexadecanoyloxy)-3-(octadecyloxy)propan-2-yl (9Z,12Z)-octadeca-9,12-dienoic acidGenerator
Chemical FormulaC55H104O5
Average Molecular Weight845.432
Monoisotopic Molecular Weight844.788376449
IUPAC Name(2R)-1-(hexadecanoyloxy)-3-(octadecyloxy)propan-2-yl (9Z,12Z)-octadeca-9,12-dienoate
Traditional Name(2R)-1-(hexadecanoyloxy)-3-(octadecyloxy)propan-2-yl (9Z,12Z)-octadeca-9,12-dienoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC
InChI Identifier
InChI=1S/C55H104O5/c1-4-7-10-13-16-19-22-25-27-29-32-35-38-41-44-47-50-58-51-53(52-59-54(56)48-45-42-39-36-33-30-24-21-18-15-12-9-6-3)60-55(57)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h17,20,26,28,53H,4-16,18-19,21-25,27,29-52H2,1-3H3/b20-17-,28-26-/t53-/m1/s1
InChI KeyNBCBFJRRBKLGTN-VYKDSBQPSA-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
logP10.99ALOGPS
logP20.36ChemAxon
logS-8ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area61.83 ŲChemAxon
Rotatable Bond Count52ChemAxon
Refractivity262.17 m³·mol⁻¹ChemAxon
Polarizability114.86 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, Positivesplash10-02aa-0091050040-3fdb6c0b87497b7241e0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0iki-0092021200-93f9430499fd148f882bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0w9a-0191012400-523b25db6f5e21af8a4aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0bvu-0090020010-796db7ac53bad50f4949View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4r-0091010000-fb8fac0e042468f8911cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0bvr-1090000000-e25930c495ae22f407b3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00kb-3110050590-2498ef8b88a54aa860c5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05fr-9130010610-b939326e1d516c07b4e4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0bvj-5595022100-daf9cd92ec12ef28d62eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-052f-0091070080-1765b2b835943ee9abc2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0097060010-778237fc95757f1abb2cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a6r-1090010000-d198325a25c89ebeb3f8View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Cytoplasm
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0044276
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 Compound131755336
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available