Showing metabocard for TG(18:0/16:1(9Z)/18:0) (BMDB0099356)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 21:25:14 UTC
Update Date2020-04-22 19:16:34 UTC
BMDB IDBMDB0099356
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(18:0/16:1(9Z)/18:0)
DescriptionTG(18:0/16:1(9Z)/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(18:0/16:1(9Z)/18:0) is made up of one octadecanoyl(R1), one 9Z-hexadecenoyl(R2), and one octadecanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Tracylglycerol(18:0/16:1/18:0)HMDB
TG(52:1)HMDB
TriacylglycerolHMDB
TAG(52:1)HMDB
TriglycerideHMDB
Tracylglycerol(52:1)HMDB
1-Stearoyl-2-palmitoleoyl-3-stearoyl-glycerolHMDB
TAG(18:0/16:1/18:0)HMDB
1-Octadecanoyl-2-(9Z-hexadecenoyl)-3-octadecanoyl-glycerolHMDB
TG(18:0/16:1/18:0)HMDB
TG(18:0/16:1(9Z)/18:0)Lipid Annotator
Chemical FormulaC55H104O6
Average Molecular Weight861.4107
Monoisotopic Molecular Weight860.78329106
IUPAC Name2-[(9Z)-hexadec-9-enoyloxy]-3-(octadecanoyloxy)propyl octadecanoate
Traditional Name2-[(9Z)-hexadec-9-enoyloxy]-3-(octadecanoyloxy)propyl octadecanoate
CAS Registry NumberNot Available
SMILES
[H]C(COC(=O)CCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCC
InChI Identifier
InChI=1S/C55H104O6/c1-4-7-10-13-16-19-22-25-27-30-32-35-38-41-44-47-53(56)59-50-52(61-55(58)49-46-43-40-37-34-29-24-21-18-15-12-9-6-3)51-60-54(57)48-45-42-39-36-33-31-28-26-23-20-17-14-11-8-5-2/h21,24,52H,4-20,22-23,25-51H2,1-3H3/b24-21-
InChI KeyADPZHBDNLYYDFB-FLFQWRMESA-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
logP10.71ALOGPS
logP20.34ChemAxon
logS-7.9ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count53ChemAxon
Refractivity260.81 m³·mol⁻¹ChemAxon
Polarizability116.19 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, Positivesplash10-004i-0000000090-2ce971e80c47cffae3dfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0000000090-2ce971e80c47cffae3dfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-06vi-0000099070-234c1678d4521bfbe85fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0070062090-5e56d7db4a74f89680b7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0094010000-63d873da2e2b7987fb22View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-1092010000-37845c095b543e49ec5bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0000000090-686ab3e8cd44c3a80007View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0000000090-686ab3e8cd44c3a80007View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-0000000090-686ab3e8cd44c3a80007View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0000000090-dea93a1b3ca368c5fb04View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0000000090-dea93a1b3ca368c5fb04View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-06vi-0030099070-bffe705fcbea9caa8ea8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-5240021590-214848d870280864ff1eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05g0-9230010610-3a79d57557ae6b48239cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-059i-4193101100-febb7fd0a61e49822001View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0000000090-662cfe962f389bee1342View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0000000090-662cfe962f389bee1342View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-04jo-0090099090-6d841c1c0f710b176598View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0044884
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 Compound131755905
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available