Showing metabocard for TG(20:2n6/O-18:0/20:4(5Z,8Z,11Z,14Z)) (BMDB0107351)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 10:19:54 UTC
Update Date2020-04-22 20:07:17 UTC
BMDB IDBMDB0107351
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(20:2n6/O-18:0/20:4(5Z,8Z,11Z,14Z))
DescriptionTG(20:2n6/O-18:0/20:4(5Z,8Z,11Z,14Z)) 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(20:2n6/O-18:0/20:4(5Z,8Z,11Z,14Z)) is made up of one 11Z,14Z-eicosadienoyl(R1), one octadecyl(R2), and one 5Z,8Z,11Z,14Z-eicosatetraenoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(11Z,14Z-Eicosadienoyl)-2-octadecanyl-3-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-glycerolHMDB
1-Eicosadienoyl-2-stearyl-3-arachidonoyl-glycerolHMDB
TAG(20:2/18:0/20:4)HMDB
TAG(20:2n6/18:0/20:4)HMDB
TAG(20:2W6/18:0/20:4)HMDB
TAG(58:6)HMDB
TG(20:2/18:0/20:4)HMDB
TG(20:2n6/18:0/20:4)HMDB
TG(20:2W6/18:0/20:4)HMDB
TG(58:6)HMDB
Tracylglycerol(20:2/18:0/20:4)HMDB
Tracylglycerol(20:2n6/18:0/20:4)HMDB
Tracylglycerol(20:2W6/18:0/20:4)HMDB
Tracylglycerol(58:6)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(20:2n6/o-18:0/20:4(5Z,8Z,11Z,14Z))Lipid Annotator
(2S)-3-[(11Z,14Z)-Icosa-11,14-dienoyloxy]-2-(octadecyloxy)propyl (5Z,8Z,14Z)-icosa-5,8,11,14-tetraenoic acidGenerator
Chemical FormulaC61H108O5
Average Molecular Weight921.53
Monoisotopic Molecular Weight920.819676578
IUPAC Name(2S)-3-[(11Z,14Z)-icosa-11,14-dienoyloxy]-2-(octadecyloxy)propyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
Traditional Name(2S)-3-[(11Z,14Z)-icosa-11,14-dienoyloxy]-2-(octadecyloxy)propyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)(COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OCCCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C61H108O5/c1-4-7-10-13-16-19-22-25-28-31-33-36-39-42-45-48-51-54-60(62)65-57-59(64-56-53-50-47-44-41-38-35-30-27-24-21-18-15-12-9-6-3)58-66-61(63)55-52-49-46-43-40-37-34-32-29-26-23-20-17-14-11-8-5-2/h16-17,19-20,25-26,28-29,33,36,42,45,59H,4-15,18,21-24,27,30-32,34-35,37-41,43-44,46-58H2,1-3H3/b19-16-,20-17-,28-25-,29-26-,36-33-,45-42-/t59-/m1/s1
InChI KeyHMHNEELPGIYPPL-WXGVFBORSA-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
logP11.1ALOGPS
logP21.58ChemAxon
logS-8.2ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area61.83 ŲChemAxon
Rotatable Bond Count54ChemAxon
Refractivity294.25 m³·mol⁻¹ChemAxon
Polarizability123.7 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, Positivesplash10-022c-0082009018-c0428760e37285353b18View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03dm-0093004120-4a32d5a6b1fb652b8691View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gvp-0091002330-140078c5161f04440b81View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0670-0089005005-ffe8d8af1ec0fac0276cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4r-0059001000-e1036de5169713f99bd5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0pbi-1069000000-a83f6b03e680974ecad1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-074i-5224006195-0692e59376272c7590dbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0aba-8010001790-5ccd8004472107d27037View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a5a-2149105750-f00815dec9d4d07e1eceView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0aos-0019015003-4ebe8d00848b1d9e79c3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0049003000-8be17186752400417858View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0zfr-3029001000-691b996077c3495e8b3bView in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0053643
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 Compound131764283
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available