Showing metabocard for TG(16:1(9Z)/18:1(9Z)/20:0)[iso6] (BMDB0005437)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 23:17:14 UTC
Update Date2020-06-04 20:24:46 UTC
BMDB IDBMDB0005437
Secondary Accession Numbers
  • BMDB05437
Metabolite Identification
Common NameTG(16:1(9Z)/18:1(9Z)/20:0)[iso6]
DescriptionTG(16:1(9Z)/18:1(9Z)/20:0), also known as tag(16:1/18:1/20:0) or tag(20:0/18:1/16:1), 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. Thus, TG(16:1(9Z)/18:1(9Z)/20:0) is considered to be a triradylglycerol lipid molecule. TG(16:1(9Z)/18:1(9Z)/20:0) is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. TG(16:1(9Z)/18:1(9Z)/20:0) exists in all eukaryotes, ranging from yeast to humans. In cattle, TG(16:1(9Z)/18:1(9Z)/20:0) is involved in the metabolic pathway called de novo triacylglycerol biosynthesis TG(16:1(9Z)/18:1(9Z)/20:0) pathway.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
TAG(54:2)Lipid Annotator, HMDB
1-arachidonyl-2-oleoyl-3-palmitoleoyl-glycerolLipid Annotator, HMDB
TriacylglycerolLipid Annotator, HMDB
TG(54:2)Lipid Annotator, HMDB
TriglycerideLipid Annotator, HMDB
Tracylglycerol(54:2)Lipid Annotator, HMDB
TG(20:0/18:1(9Z)/16:1(9Z))Lipid Annotator
TAG(20:0/18:1/16:1)Lipid Annotator, HMDB
Tracylglycerol(20:0/18:1/16:1)Lipid Annotator, HMDB
1-eicosanoyl-2-(9Z-octadecenoyl)-3-(9Z-hexadecenoyl)-glycerolLipid Annotator, HMDB
TG(20:0/18:1/16:1)Lipid Annotator, HMDB
1-Palmitoleoyl-2-oleoyl-3-arachidonyl-glycerolHMDB
TAG(16:1/18:1/20:0)HMDB
TAG(16:1n7/18:1n9/20:0)HMDB
TAG(16:1W7/18:1W9/20:0)HMDB
TG(16:1/18:1/20:0)HMDB
TG(16:1n7/18:1n9/20:0)HMDB
TG(16:1W7/18:1W9/20:0)HMDB
Tracylglycerol(16:1/18:1/20:0)HMDB
Tracylglycerol(16:1n7/18:1n9/20:0)HMDB
Tracylglycerol(16:1W7/18:1W9/20:0)HMDB
Chemical FormulaC57H106O6
Average Molecular Weight887.4479
Monoisotopic Molecular Weight886.798941124
IUPAC Name(2S)-3-[(9Z)-hexadec-9-enoyloxy]-2-[(9Z)-octadec-9-enoyloxy]propyl icosanoate
Traditional Name(2S)-3-[(9Z)-hexadec-9-enoyloxy]-2-[(9Z)-octadec-9-enoyloxy]propyl icosanoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC
InChI Identifier
InChI=1S/C57H106O6/c1-4-7-10-13-16-19-22-25-27-28-30-32-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-34-31-24-21-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h21,24,26,29,54H,4-20,22-23,25,27-28,30-53H2,1-3H3/b24-21-,29-26-/t54-/m1/s1
InChI KeyINYBBHQUSIBINH-OMJPTUBSSA-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 Descriptors
Ontology
StatusDetected and Quantified
Origin
  • Endogenous
  • Exogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Adiposome
  • Cell membrane
  • Membrane
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP10.76ALOGPS
logP20.87ChemAxon
logS-8.1ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count54ChemAxon
Refractivity271.13 m³·mol⁻¹ChemAxon
Polarizability119.25 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, Negativesplash10-0gw3-0092001010-b0a32799ce72534382a1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0ik9-0094000000-32c35dbe7b1f445092c8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ikc-2092000000-06e97a180903f9f01364View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0065025090-77cd40f6613432261b16View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0bt9-0059001000-e9c2193cfd864b7e49f6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0bt9-2079001000-e573b2b939e911b4b161View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00kr-0091014030-29b50c50aeeac37c5277View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014j-0092002110-79c50e5e564778d46106View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-0091000520-f09fe302c509e1b6af32View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0000000090-f5c46038847a5de9a350View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0000000090-f5c46038847a5de9a350View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03ec-0090099090-f6288c583077765e3815View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-05n0-4270015390-532bfd0551c9bf91efcbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01b9-9380012520-7abd8f6909f301c2596eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01bc-3591001000-1a32755ba2d2e6bb2ae0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000000009-e6a1831b611ff124b318View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0000000009-e6a1831b611ff124b318View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-0000000009-e6a1831b611ff124b318View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000000009-0f0a8c9c475c5b25cbc2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0000000009-0f0a8c9c475c5b25cbc2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0aar-0020049030-5cd1a21e93758b5b2493View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen Locations
  • Milk
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
MilkDetected and Quantified77 +/- 1 uMNot SpecifiedNot Specified
Normal		 details
MilkDetected and Quantified103 +/- 5 uMNot SpecifiedNot Specified
Normal		 details
MilkDetected and Quantified252 +/- 6 uMNot SpecifiedNot Specified
Normal		 details
MilkDetected and Quantified4.6 +/- 0.1 uMNot SpecifiedNot Specified
Normal		 details
Abnormal Concentrations
Not Available
HMDB IDHMDB0045741
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB112349
KNApSAcK IDNot Available
Chemspider ID7823146
KEGG Compound IDC00422
BioCyc IDTriacylglycerols
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound9544196
PDB IDNot Available
ChEBI ID90047
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. A. Foroutan et al. (2019). A. Foroutan et al. The Chemical Composition of Commercial Cow's Milk (in preparation). Journal of Agricultural and Food Chemistry.