Showing metabocard for TG(16:1(9Z)/20:1(11Z)/20:1(11Z)) (BMDB0096884)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 16:20:55 UTC
Update Date2020-05-20 22:37:37 UTC
BMDB IDBMDB0096884
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(16:1(9Z)/20:1(11Z)/20:1(11Z))
DescriptionTG(16:1(9Z)/20:1(11Z)/20:1(11Z)) 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(16:1(9Z)/20:1(11Z)/20:1(11Z)) is made up of one 9Z-hexadecenoyl(R1), one 11Z-eicosenoyl(R2), and one 11Z-eicosenoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Palmitoleoyl-2-eicosenoyl-3-eicosenoyl-glycerolHMDB
TAG(16:1/20:1/20:1)HMDB
TAG(16:1n7/20:1n9/20:1n9)HMDB
TAG(16:1W7/20:1W9/20:1W9)HMDB
TAG(56:3)HMDB
TG(16:1/20:1/20:1)HMDB
TG(16:1n7/20:1n9/20:1n9)HMDB
TG(16:1W7/20:1W9/20:1W9)HMDB
TG(56:3)HMDB
Tracylglycerol(16:1/20:1/20:1)HMDB
Tracylglycerol(16:1n7/20:1n9/20:1n9)HMDB
Tracylglycerol(16:1W7/20:1W9/20:1W9)HMDB
Tracylglycerol(56:3)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
1-(9Z-Hexadecenoyl)-2-(11-eicosenoyl)-3-(11-eicosenoyl)-glycerolHMDB
TG(16:1(9Z)/20:1(11Z)/20:1(11Z))Lipid Annotator
Chemical FormulaC59H108O6
Average Molecular Weight913.507
Monoisotopic Molecular Weight912.814591198
IUPAC Name(2R)-1-[(9Z)-hexadec-9-enoyloxy]-3-[(11Z)-icos-11-enoyloxy]propan-2-yl (11Z)-icos-11-enoate
Traditional Name(2R)-1-[(9Z)-hexadec-9-enoyloxy]-3-[(11Z)-icos-11-enoyloxy]propan-2-yl (11Z)-icos-11-enoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCCCCCCCC\C=C/CCCCCCCC)(COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC
InChI Identifier
InChI=1S/C59H108O6/c1-4-7-10-13-16-19-22-25-27-29-31-34-37-40-43-46-49-52-58(61)64-55-56(54-63-57(60)51-48-45-42-39-36-33-24-21-18-15-12-9-6-3)65-59(62)53-50-47-44-41-38-35-32-30-28-26-23-20-17-14-11-8-5-2/h21,24-28,56H,4-20,22-23,29-55H2,1-3H3/b24-21-,27-25-,28-26-/t56-/m0/s1
InChI KeyOBZKXGCSGQZRJN-MMGGURLXSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerolipids
Sub ClassTriradylcglycerols
Direct ParentTriacylglycerols
Alternative Parents
Substituents
  • Triacyl-sn-glycerol
  • Tricarboxylic acid or derivatives
  • Fatty acid ester
  • Fatty acyl
  • Carboxylic acid ester
  • 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
  • Adiposome
  • 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
logP10.79ALOGPS
logP21.39ChemAxon
logS-8.2ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count55ChemAxon
Refractivity281.45 m³·mol⁻¹ChemAxon
Polarizability121.8 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, Negativesplash10-0nmi-0039007008-cb2e593e19dff08b79eaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000j-0029001000-af109df26c2e91d79facView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-2039001000-f4b3acba04e75acddc64View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0000000009-f5102c5a1053aa6691d8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0000000009-f5102c5a1053aa6691d8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-166r-0000009003-13a67015b3629cfe6dd6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0000000009-f02d3e432f531f031294View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0000000009-f02d3e432f531f031294View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-0000000009-f02d3e432f531f031294View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ik9-4421009428-9717cc47da4566d0cdc9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05fu-9260003630-e84aedc6b554868b5eccView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-3693002100-a573138204b3386bae7cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0000000009-fb98afe105eba810db77View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0000000009-fb98afe105eba810db77View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-166r-0010009003-da30b1e199ff42c83c09View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0000000009-afa1f91ece7cbd2e0315View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0000000009-afa1f91ece7cbd2e0315View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0emi-0090009009-3554547813127ca1e4adView in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0005442
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB023718
KNApSAcK IDNot Available
Chemspider ID7823392
KEGG Compound IDC00422
BioCyc IDTriacylglycerols
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound9544442
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available