Showing metabocard for TG(18:3(9Z,12Z,15Z)/O-18:0/18:3(9Z,12Z,15Z)) (BMDB0109016)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 12:30:06 UTC
Update Date2020-04-22 20:17:50 UTC
BMDB IDBMDB0109016
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(18:3(9Z,12Z,15Z)/O-18:0/18:3(9Z,12Z,15Z))
DescriptionTG(18:3(9Z,12Z,15Z)/O-18:0/18:3(9Z,12Z,15Z)) 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(9Z,12Z,15Z)/O-18:0/18:3(9Z,12Z,15Z)) is made up of one 9Z,12Z,15Z-octadecatrienoyl(R1), one octadecyl(R2), and one 9Z,12Z,15Z-octadecatrienoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
TG(18:3/18:0/18:3)HMDB
TriacylglycerolHMDB
TAG(54:6)HMDB
1-a-Linolenoyl-2-stearyl-3-a-linolenoyl-glycerolHMDB
Tracylglycerol(18:3/18:0/18:3)HMDB
TG(54:6)HMDB
Tracylglycerol(54:6)HMDB
TriglycerideHMDB
1-(9Z,12Z,15Z-Octadeatrienoyl)-2-octadecanyl-3-(9Z,12Z,15Z-octadeatrienoyl)-glycerolHMDB
TAG(18:3/18:0/18:3)HMDB
TG(18:3(9Z,12Z,15Z)/o-18:0/18:3(9Z,12Z,15Z))Lipid Annotator
3-[(9Z,12Z,15Z)-Octadeca-9,12,15-trienoyloxy]-2-(octadecyloxy)propyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoic acidGenerator
Chemical FormulaC57H100O5
Average Molecular Weight865.4009
Monoisotopic Molecular Weight864.75707631
IUPAC Name3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]-2-(octadecyloxy)propyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
Traditional Name3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]-2-(octadecyloxy)propyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CAS Registry NumberNot Available
SMILES
[H]C(COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)(COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)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/h8-9,11-12,17-18,20-21,26-27,29-30,55H,4-7,10,13-16,19,22-25,28,31-54H2,1-3H3/b11-8-,12-9-,20-17-,21-18-,29-26-,30-27-
InChI KeyCIRBGWLWKTYNRN-AKGJLPINSA-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
logP11.01ALOGPS
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
Polarizability115.32 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, Positivesplash10-02ti-0091050060-8b6574be81cf60a0556eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ik9-0092021110-2b43394a7abc1d67b00eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0wmi-0090021110-04f9e88e420008af1a33View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-08i0-0090011030-a6ccdec67e7cc23e4b5cView 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-1091000000-48a52c2a984eb815a629View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004r-0087090030-c3bfc8a4aa95067e6ec8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014s-0059030000-fdfb47f0cae4695c5268View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-056r-3091000000-b7c425a61677688b77d4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014r-1010040940-5e32f505f5ac5d34377bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-067u-4000000910-cd29a2040ec717521bb6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kr-1543042900-9ca9f2ddafd61f34cf29View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Cytoplasm
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0055351
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 Compound131765872
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available