Showing metabocard for TG(16:1(9Z)/16:1(9Z)/16:1(9Z))[iso] (BMDB0005432)

IdentificationTaxonomyPhysical propertiesSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 23:17:08 UTC
Update Date2020-06-04 20:29:25 UTC
MCDB ID BMDB0005432
Secondary Accession Numbers
  • BMDB05432
Metabolite Identification
Common NameTG(16:1(9Z)/16:1(9Z)/16:1(9Z))[iso]
DescriptionTG(16:1(9Z)/16:1(9Z)/16:1(9Z)), also known as TG or 1,2,3-tri-(9Z)-hexadecenoylglycerol, 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)/16:1(9Z)/16:1(9Z)) is considered to be a triradylglycerol lipid molecule. TG(16:1(9Z)/16:1(9Z)/16:1(9Z)) is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. TG(16:1(9Z)/16:1(9Z)/16:1(9Z)) exists in all eukaryotes, ranging from yeast to humans. In cattle, TG(16:1(9Z)/16:1(9Z)/16:1(9Z)) is involved in the metabolic pathway called de novo triacylglycerol biosynthesis TG(16:1(9Z)/16:1(9Z)/16:1(9Z)) pathway.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1,2,3-Tri-(9Z)-hexadecenoylglycerolChEBI
1,2,3-Tri-(9Z-hexadecenoyl)glycerolChEBI
Palmitoleoyl triglycerideChEBI
TGChEBI
TG(16:1/16:1/16:1)ChEBI
TripalmitoleoinChEBI
1,2,3-Propanetriyl ester hexadecenoateHMDB
1,2,3-Propanetriyl ester hexadecenoic acidHMDB
1,2,3-Tri-(9Z-hexadecenoyl)-sn-glycerolHMDB
TriacylglycerolHMDB
Tracylglycerol(16:1/16:1/16:1)HMDB
TriglycerideHMDB
Tracylglycerol(48:3)HMDB
TAG(16:1/16:1/16:1)HMDB
TAG(48:3)HMDB
1-Palmitoleoyl-2-palmitoleoyl-3-palmitoleoyl-glycerolHMDB
1-(9Z-Hexadecenoyl)-2-(9Z-hexadecenoyl)-3-(9Z-hexadecenoyl)-glycerolHMDB
TG(48:3)HMDB
TG(16:1(9Z)/16:1(9Z)/16:1(9Z))Lipid Annotator, ChEBI
Chemical FormulaC51H92O6
Average Molecular Weight801.2726
Monoisotopic Molecular Weight800.689390676
IUPAC Name1,3-bis[(9Z)-hexadec-9-enoyloxy]propan-2-yl (9Z)-hexadec-9-enoate
Traditional Name1,3-bis[(9Z)-hexadec-9-enoyloxy]propan-2-yl (9Z)-hexadec-9-enoate
CAS Registry Number30773-83-2
SMILES
[H]C(COC(=O)CCCCCCC\C=C/CCCCCC)(COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCC\C=C/CCCCCC
InChI Identifier
InChI=1S/C51H92O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-49(52)55-46-48(57-51(54)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)47-56-50(53)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h19-24,48H,4-18,25-47H2,1-3H3/b22-19-,23-20-,24-21-
InChI KeySKGWNZXOCSYJQL-BUTYCLJRSA-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
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP10.62ALOGPS
logP17.84ChemAxon
logS-8.1ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count47ChemAxon
Refractivity244.64 m³·mol⁻¹ChemAxon
Polarizability104.42 ųChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
LC-MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-00sj-9610000000-65f50759ee5ed4366df42021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-00sj-9610000000-7bc9c835ef084d1345852021-09-20View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0000000090-612725bdbcd3cfd85e962017-10-04View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0000000090-612725bdbcd3cfd85e962017-10-04View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f6t-0000090070-2ded13575a72e625234b2017-10-04View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000000090-9145dd70e958cc4d5a402021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0000000090-9145dd70e958cc4d5a402021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-0000000090-9145dd70e958cc4d5a402021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udj-5140094680-7d26a95012c7a83e282d2021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4r-9140022500-a9283a1746dcb7db461b2021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052u-2390021000-10d55c3db16bc6e7008a2021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000000090-1a2aeef18385fa2f907b2021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0000000090-1a2aeef18385fa2f907b2021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-17vi-0090090090-ab2a95a2c5338d50d0922021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0090080800-554f5acc9980621b76282021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0f9y-0090010000-060f426ac58ad79ff6db2021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0zi0-1090010000-e1c163c1ae7079df73ef2021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0000000090-d28701a31408a8caadac2021-09-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0000000090-d28701a31408a8caadac2021-09-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f6t-0010090070-f4fe31f869021574231e2021-09-25View Spectrum
Concentrations
StatusValueReferenceDetails
Detected and Quantified76 +/- 4 uM details
Detected and Quantified124 +/- 13 uM details
Detected and Quantified573 +/- 9 uM details
Detected and Quantified1.6 +/- 0.1 uM details
HMDB IDHMDB0005432
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB023708
KNApSAcK IDNot Available
Chemspider ID7822939
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID4719
PubChem Compound9543989
PDB IDNot Available
ChEBI ID75841
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.