Showing metabocard for TG(20:3(5Z,8Z,11Z)/O-18:0/24:1(15Z)) (BMDB0105226)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 07:37:20 UTC
Update Date2020-04-22 19:53:45 UTC
BMDB IDBMDB0105226
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(20:3(5Z,8Z,11Z)/O-18:0/24:1(15Z))
DescriptionTG(20:3(5Z,8Z,11Z)/O-18:0/24:1(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(20:3(5Z,8Z,11Z)/O-18:0/24:1(15Z)) is made up of one 5Z,8Z,11Z-eicosatrienoyl(R1), one octadecyl(R2), and one 15Z-tetracosenoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(5Z,8Z,11Z-Eicosatrienoyl)-2-octadecanyl-3-(15Z-tetracosanoyl)-glycerolHMDB
1-Meadoyl-2-stearyl-3-nervonoyl-glycerolHMDB
TAG(20:3/18:0/24:1)HMDB
TAG(62:4)HMDB
TG(20:3/18:0/24:1)HMDB
TG(62:4)HMDB
Tracylglycerol(20:3/18:0/24:1)HMDB
Tracylglycerol(62:4)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(20:3(5Z,8Z,11Z)/o-18:0/24:1(15Z))Lipid Annotator
(2R)-3-[(8Z,11Z)-Icosa-5,8,11-trienoyloxy]-2-(octadecyloxy)propyl (15Z)-tetracos-15-enoic acidGenerator
Chemical FormulaC65H120O5
Average Molecular Weight981.67
Monoisotopic Molecular Weight980.913576964
IUPAC Name(2R)-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-2-(octadecyloxy)propyl (15Z)-tetracos-15-enoate
Traditional Name(2R)-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-2-(octadecyloxy)propyl (15Z)-tetracos-15-enoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)(COC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC)OCCCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C65H120O5/c1-4-7-10-13-16-19-22-25-28-31-32-33-34-36-38-41-44-47-50-53-56-59-65(67)70-62-63(68-60-57-54-51-48-45-42-39-30-27-24-21-18-15-12-9-6-3)61-69-64(66)58-55-52-49-46-43-40-37-35-29-26-23-20-17-14-11-8-5-2/h25-26,28-29,37,40,46,49,63H,4-24,27,30-36,38-39,41-45,47-48,50-62H2,1-3H3/b28-25-,29-26-,40-37-,49-46-/t63-/m0/s1
InChI KeyZIFKEJLQZKPPKE-CCBFZBOPSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as alkyldiacylglycerols. These are triradylglycerols that carry exactly two acyl chains attached to the glycerol moiety through an ester linkage, and one attached through an ester linkage.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerolipids
Sub ClassTriradylcglycerols
Direct ParentAlkyldiacylglycerols
Alternative Parents
Substituents
  • Alkyldiacylglycerol
  • Glycerol ether
  • Fatty acid ester
  • Fatty acyl
  • Dicarboxylic acid or derivatives
  • Carboxylic acid ester
  • Ether
  • Dialkyl ether
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • 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
  • 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
logP24.08ChemAxon
logS-8.2ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area61.83 ŲChemAxon
Rotatable Bond Count60ChemAxon
Refractivity310.42 m³·mol⁻¹ChemAxon
Polarizability134.2 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, Positivesplash10-02d1-0059008216-b732e3733e9044a8a842View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-002k-0059003132-12ef9845a561bf283591View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fg2-0067000593-3ddfc310dfcb718364e0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-069a-0039001101-8dd7dfe3ac2bba5b8ecbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0671-0029000000-5781954a8fa33ee312f0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0aor-2039000000-491014b8a0e122cd791cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00lr-6416007539-4946639efde72b56d1faView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9231001542-15890df5b694dc6482a2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-2239000600-2052296247a3c4f685dbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0009102102-9b0ebbc8fb33c036a24fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0069604000-3b7a6723a9acf5a7cfb7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0aor-2019000000-580b4d884fede51b641cView in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0051393
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 Compound131762124
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available