Showing metabocard for TG(20:4(8Z,11Z,14Z,17Z)/24:1(15Z)/O-18:0) (BMDB0109275)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 12:50:16 UTC
Update Date2020-04-22 20:19:29 UTC
BMDB IDBMDB0109275
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(20:4(8Z,11Z,14Z,17Z)/24:1(15Z)/O-18:0)
DescriptionTG(20:4(8Z,11Z,14Z,17Z)/24:1(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(20:4(8Z,11Z,14Z,17Z)/24:1(15Z)/O-18:0) is made up of one 8Z,11Z,14Z,17Z-eicosapentaenoyl(R1), one 15Z-tetracosenoyl(R2), and one octadecyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(8Z,11Z,14Z,17Z-Eicosapentaenoyl)-2-(15Z-tetracosanoyl)-3-octadecanyl-glycerolHMDB
1-Eicsoatetraenoyl-2-nervonoyl-3-stearyl-glycerolHMDB
TAG(20:4/24:1/18:0)HMDB
TAG(62:5)HMDB
TG(20:4/24:1/18:0)HMDB
TG(62:5)HMDB
Tracylglycerol(20:4/24:1/18:0)HMDB
Tracylglycerol(62:5)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(20:4(8Z,11Z,14Z,17Z)/24:1(15Z)/o-18:0)Lipid Annotator
(2R)-1-[(8Z,11Z,14Z,17Z)-Icosa-8,11,14,17-tetraenoyloxy]-3-(octadecyloxy)propan-2-yl (15Z)-tetracos-15-enoic acidGenerator
Chemical FormulaC65H118O5
Average Molecular Weight979.654
Monoisotopic Molecular Weight978.8979269
IUPAC Name(2R)-1-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]-3-(octadecyloxy)propan-2-yl (15Z)-tetracos-15-enoate
Traditional Name(2R)-1-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]-3-(octadecyloxy)propan-2-yl (15Z)-tetracos-15-enoate
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)CCCCCCCCCCCCC\C=C/CCCCCCCC
InChI Identifier
InChI=1S/C65H118O5/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)70-63(61-68-60-57-54-51-48-45-42-39-30-27-24-21-18-15-12-9-6-3)62-69-64(66)58-55-52-49-46-43-40-37-35-29-26-23-20-17-14-11-8-5-2/h8,11,17,20,25-26,28-29,37,40,63H,4-7,9-10,12-16,18-19,21-24,27,30-36,38-39,41-62H2,1-3H3/b11-8-,20-17-,28-25-,29-26-,40-37-/t63-/m1/s1
InChI KeyPRDPSPRPXWLYSK-FTYVMEFTSA-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
logP11.07ALOGPS
logP23.72ChemAxon
logS-8.3ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area61.83 ŲChemAxon
Rotatable Bond Count59ChemAxon
Refractivity311.53 m³·mol⁻¹ChemAxon
Polarizability131.89 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, Positivesplash10-01tj-0069007006-35ec9e69c0d12412060dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0w5j-0089003121-d11f7b064dd02b8b0462View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zg1-0079000142-5029f010429a7bea7db5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0v09-0059003003-c8e3aea0c13651930e51View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udr-0059002000-8dbd52d7d6ca03ad22c5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0uxr-2049000000-c8964406d3f10a69ece8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-4014004159-c042172107d5f9964b18View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0aba-9126001085-825483488caa20772abdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-1439001030-2c9c1ac9ec87c5ed0e5cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0009108006-fcc9c9e4a4e3568cda71View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0lxy-0019003000-026821ebabf2d42cf324View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ldr-2019000000-486966aa501f06be899bView in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0055610
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 Compound131766130
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available