Showing metabocard for TG(20:4(8Z,11Z,14Z,17Z)/14:1(9Z)/O-18:0) (BMDB0109240)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 12:47:30 UTC
Update Date2020-04-22 20:19:15 UTC
BMDB IDBMDB0109240
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(20:4(8Z,11Z,14Z,17Z)/14:1(9Z)/O-18:0)
DescriptionTG(20:4(8Z,11Z,14Z,17Z)/14:1(9Z)/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(20:4(8Z,11Z,14Z,17Z)/14:1(9Z)/O-18:0) is made up of one 8Z,11Z,14Z,17Z-eicosapentaenoyl(R1), one 9Z-tetradecenoyl(R2), and one octadecyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(8Z,11Z,14Z,17Z-Eicosapentaenoyl)-2-(9Z-tetradecenoyl)-3-octadecanyl-glycerolHMDB
1-Eicsoatetraenoyl-2-myristoleoyl-3-stearyl-glycerolHMDB
TAG(20:4/14:1/18:0)HMDB
TAG(52:5)HMDB
TG(20:4/14:1/18:0)HMDB
TG(52:5)HMDB
Tracylglycerol(20:4/14:1/18:0)HMDB
Tracylglycerol(52:5)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(20:4(8Z,11Z,14Z,17Z)/14:1(9Z)/o-18:0)Lipid Annotator
(2R)-3-(Octadecyloxy)-2-[(9Z)-tetradec-9-enoyloxy]propyl (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoic acidGenerator
Chemical FormulaC55H98O5
Average Molecular Weight839.384
Monoisotopic Molecular Weight838.741426256
IUPAC Name(2R)-3-(octadecyloxy)-2-[(9Z)-tetradec-9-enoyloxy]propyl (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate
Traditional Name(2R)-3-(octadecyloxy)-2-[(9Z)-tetradec-9-enoyloxy]propyl (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/CCCC
InChI Identifier
InChI=1S/C55H98O5/c1-4-7-10-13-16-19-22-24-26-28-29-31-34-36-39-42-45-48-54(56)59-52-53(60-55(57)49-46-43-40-37-33-21-18-15-12-9-6-3)51-58-50-47-44-41-38-35-32-30-27-25-23-20-17-14-11-8-5-2/h7,10,15-16,18-19,24,26,29,31,53H,4-6,8-9,11-14,17,20-23,25,27-28,30,32-52H2,1-3H3/b10-7-,18-15-,19-16-,26-24-,31-29-/t53-/m1/s1
InChI KeyFRZIUSLXTUICSQ-HTNVVQHESA-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
logP11ALOGPS
logP19.27ChemAxon
logS-8.2ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area61.83 ŲChemAxon
Rotatable Bond Count49ChemAxon
Refractivity265.52 m³·mol⁻¹ChemAxon
Polarizability110.57 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0092023040-e0ca8d8556444969182dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ly9-0192011200-9df36e2394dea167c845View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uds-0192002600-a8bb54db3faeeafa360dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0f9i-0095012030-a130fa4924253ea9bd9fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udr-0097011000-3c9bd967929b9a879e80View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0zi0-2094000000-a93a0ca4259570cbb717View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-4130032970-669f1e622a5a598a276aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-6230000900-9baab6c35115aec13d55View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-1493002200-8410119106185e377de4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0019-0086083090-5bdc65bd30eccb7837efView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0zfr-0089032010-b35a4230d84c9d74fdedView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0zi0-3194010000-15e668a9bd1878294f46View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0055575
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 Compound131766095
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available