Showing metabocard for TG(20:2n6/16:1(9Z)/O-18:0) (BMDB0107088)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 09:59:35 UTC
Update Date2020-04-22 20:05:37 UTC
BMDB IDBMDB0107088
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(20:2n6/16:1(9Z)/O-18:0)
DescriptionTG(20:2n6/16:1(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(20:2n6/16:1(9Z)/O-18:0) is made up of one 11Z,14Z-eicosadienoyl(R1), one 9Z-hexadecenoyl(R2), and one octadecyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(11Z,14Z-Eicosadienoyl)-2-(9Z-hexadecenoyl)-3-octadecanyl-glycerolHMDB
1-Eicosadienoyl-2-palmitoleoyl-3-stearyl-glycerolHMDB
TAG(20:2/16:1/18:0)HMDB
TAG(20:2n6/16:1/18:0)HMDB
TAG(20:2W6/16:1/18:0)HMDB
TAG(54:3)HMDB
TG(20:2/16:1/18:0)HMDB
TG(20:2n6/16:1/18:0)HMDB
TG(20:2W6/16:1/18:0)HMDB
TG(54:3)HMDB
Tracylglycerol(20:2/16:1/18:0)HMDB
Tracylglycerol(20:2n6/16:1/18:0)HMDB
Tracylglycerol(20:2W6/16:1/18:0)HMDB
Tracylglycerol(54:3)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(20:2n6/16:1(9Z)/o-18:0)Lipid Annotator
(2R)-2-[(9Z)-Hexadec-9-enoyloxy]-3-(octadecyloxy)propyl (11Z,14Z)-icosa-11,14-dienoic acidGenerator
Chemical FormulaC57H106O5
Average Molecular Weight871.47
Monoisotopic Molecular Weight870.804026513
IUPAC Name(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-(octadecyloxy)propyl (11Z,14Z)-icosa-11,14-dienoate
Traditional Name(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-(octadecyloxy)propyl (11Z,14Z)-icosa-11,14-dienoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/CCCCCC
InChI Identifier
InChI=1S/C57H106O5/c1-4-7-10-13-16-19-22-25-27-29-30-33-35-38-41-44-47-50-56(58)61-54-55(62-57(59)51-48-45-42-39-36-32-24-21-18-15-12-9-6-3)53-60-52-49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h16,19,21,24-25,27,55H,4-15,17-18,20,22-23,26,28-54H2,1-3H3/b19-16-,24-21-,27-25-/t55-/m1/s1
InChI KeyIYSQDSJAZVXCDU-HPLDLCQESA-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
logP10.97ALOGPS
logP20.89ChemAxon
logS-8.2ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area61.83 ŲChemAxon
Rotatable Bond Count53ChemAxon
Refractivity272.49 m³·mol⁻¹ChemAxon
Polarizability117.71 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, Positivesplash10-0hn3-0091024050-0fc5706d908272f8a368View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0frl-0092002210-51dcc9793f57bb5b89feView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0w4m-0092001710-136eaa8a331ae9e5226cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0670-0094003020-dafe9fd26895ca7f4755View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4r-0098011000-73ed9edd4db22a3aad34View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4r-2094000000-1dfe25668fc820353eb2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-4031025890-ed7b918a8e79c0c65b20View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0abi-8230001910-b1cde89d06563e7e1b9aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052r-3295002200-f090943a7094e5375818View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0054042090-034c6f6a32e5f79b1750View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0089022010-90f58f50dd8bb1a068cfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0pb9-2095000000-8ef979aa9601abc83b76View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0053380
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 Compound131764028
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available