Showing metabocard for TG(18:3(9Z,12Z,15Z)/18:4(6Z,9Z,12Z,15Z)/O-18:0) (BMDB0108987)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 12:27:53 UTC
Update Date2020-04-22 20:17:39 UTC
BMDB IDBMDB0108987
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(18:3(9Z,12Z,15Z)/18:4(6Z,9Z,12Z,15Z)/O-18:0)
DescriptionTG(18:3(9Z,12Z,15Z)/18:4(6Z,9Z,12Z,15Z)/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(18:3(9Z,12Z,15Z)/18:4(6Z,9Z,12Z,15Z)/O-18:0) is made up of one 9Z,12Z,15Z-octadecatrienoyl(R1), one 6Z,9Z,12Z,15Z-octadecatetraenoyl(R2), and one octadecyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(9Z,12Z,15Z-Octadeatrienoyl)-2-(6Z,9Z,12Z,15Z-octadecatetraenoyl)-3-octadecanyl-glycerolHMDB
1-a-Linolenoyl-2-stearidonoyl-3-stearyl-glycerolHMDB
TAG(18:3/18:4/18:0)HMDB
TAG(54:7)HMDB
TG(18:3/18:4/18:0)HMDB
TG(54:7)HMDB
Tracylglycerol(18:3/18:4/18:0)HMDB
Tracylglycerol(54:7)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(18:3(9Z,12Z,15Z)/18:4(6Z,9Z,12Z,15Z)/o-18:0)Lipid Annotator
(2R)-1-[(9Z,12Z,15Z)-Octadeca-9,12,15-trienoyloxy]-3-(octadecyloxy)propan-2-yl (6Z,9Z)-octadeca-6,9,12,15-tetraenoic acidGenerator
Chemical FormulaC57H98O5
Average Molecular Weight863.406
Monoisotopic Molecular Weight862.741426256
IUPAC Name(2R)-1-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]-3-(octadecyloxy)propan-2-yl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate
Traditional Name(2R)-1-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]-3-(octadecyloxy)propan-2-yl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC
InChI Identifier
InChI=1S/C57H98O5/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/h8-9,11-12,17-18,20-21,26-27,29-30,36,39,55H,4-7,10,13-16,19,22-25,28,31-35,37-38,40-54H2,1-3H3/b11-8-,12-9-,20-17-,21-18-,29-26-,30-27-,39-36-/t55-/m1/s1
InChI KeyPXRKHRNKYJCMOC-CQUQFHIBSA-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
logP10.91ALOGPS
logP19.44ChemAxon
logS-8.2ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area61.83 ŲChemAxon
Rotatable Bond Count49ChemAxon
Refractivity276.96 m³·mol⁻¹ChemAxon
Polarizability113.79 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, Positivesplash10-03dr-0082092170-d469f08ca43aee27c198View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0iki-0093022310-00ca8230e9ebd2a04d48View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0i00-0092022620-07174bcaba72a695d8ccView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-06vi-0090011020-daf9f1a71ca064304596View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0091011000-e3209985d826d5672966View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-1090000000-f0faa246658f6ba94231View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03ei-0043090060-073e8ed30d1e14a5ccc8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0170-0049060000-74e77aeb17fc0db9a2ecView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-2092000000-78064f57ad0b2b5b1258View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03dr-2010031970-3323f32a54e9d8ce93c7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a6u-4000000930-5495da6063f1dec3f311View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0mbi-0372011900-cce653f6ba3ba896cdeaView in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Cytoplasm
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0055322
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 Compound131765843
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available