Showing metabocard for TG(16:1(9Z)/O-18:0/16:1(9Z)) (BMDB0103119)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 04:40:30 UTC
Update Date2020-04-22 19:40:23 UTC
BMDB IDBMDB0103119
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(16:1(9Z)/O-18:0/16:1(9Z))
DescriptionTG(16:1(9Z)/O-18:0/16:1(9Z)) 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)/O-18:0/16:1(9Z)) is made up of one 9Z-hexadecenoyl(R1), one octadecyl(R2), and one 9Z-hexadecenoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
TAG(16:1/18:0/16:1)HMDB
TriacylglycerolHMDB
Tracylglycerol(50:2)HMDB
TriglycerideHMDB
TG(16:1/18:0/16:1)HMDB
1-Palmitoleoyl-2-stearyl-3-palmitoleoyl-glycerolHMDB
TG(50:2)HMDB
TAG(50:2)HMDB
1-(9Z-Hexadecenoyl)-2-octadecanyl-3-(9Z-hexadecenoyl)-glycerolHMDB
Tracylglycerol(16:1/18:0/16:1)HMDB
TG(16:1(9Z)/o-18:0/16:1(9Z))Lipid Annotator
3-[(9Z)-Hexadec-9-enoyloxy]-2-(octadecyloxy)propyl (9Z)-hexadec-9-enoic acidGenerator
Chemical FormulaC53H100O5
Average Molecular Weight817.3581
Monoisotopic Molecular Weight816.75707631
IUPAC Name3-[(9Z)-hexadec-9-enoyloxy]-2-(octadecyloxy)propyl (9Z)-hexadec-9-enoate
Traditional Name3-[(9Z)-hexadec-9-enoyloxy]-2-(octadecyloxy)propyl (9Z)-hexadec-9-enoate
CAS Registry NumberNot Available
SMILES
[H]C(COC(=O)CCCCCCC\C=C/CCCCCC)(COC(=O)CCCCCCC\C=C/CCCCCC)OCCCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C53H100O5/c1-4-7-10-13-16-19-22-25-26-27-30-33-36-39-42-45-48-56-51(49-57-52(54)46-43-40-37-34-31-28-23-20-17-14-11-8-5-2)50-58-53(55)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3/h20-21,23-24,51H,4-19,22,25-50H2,1-3H3/b23-20-,24-21-
InChI KeyNYPLNQPIUUXUOI-XFUYORNGSA-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
logP10.94ALOGPS
logP19.47ChemAxon
logS-8ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area61.83 ŲChemAxon
Rotatable Bond Count50ChemAxon
Refractivity252.97 m³·mol⁻¹ChemAxon
Polarizability110.91 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, Positivesplash10-014r-0090070260-f6b2df2be0a3db334ef8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0hg9-0091031200-55df5fe0fb913fbd7befView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-0090032300-7afde8abe59e73bca134View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0uy0-0090030030-d1692563582b56a81c19View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udr-0090010000-1fb01b224440bb35a7d0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udi-1090000000-042e1364daee88ae7773View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-07vj-2150092770-df0c2a66c7cfaddeeec3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0l6r-7110011900-1cf26044a8fbe5dac9b7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-3191031300-7b3aa656ba519ec7a758View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0gb9-0081090070-957b0cec0b591ce589b7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01ow-0091020000-ba02b862a1a99c462bdfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udi-0090000000-16f6d67f82526f196a18View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0049051
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 Compound131759863
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available