Showing metabocard for TG(16:1(9Z)/16:1(9Z)/18:0)[iso3] (BMDB0005430)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 23:17:06 UTC
Update Date2020-06-04 20:33:33 UTC
BMDB IDBMDB0005430
Secondary Accession Numbers
  • BMDB05430
Metabolite Identification
Common NameTG(16:1(9Z)/16:1(9Z)/18:0)[iso3]
DescriptionTG(16:1(9Z)/16:1(9Z)/18:0), also known as tag(16:1/16:1/18:0) or tag(18:0/16:1/16:1), 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)/16:1(9Z)/18:0) is considered to be a triradylglycerol lipid molecule. TG(16:1(9Z)/16:1(9Z)/18:0) is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. TG(16:1(9Z)/16:1(9Z)/18:0) exists in all eukaryotes, ranging from yeast to humans. In cattle, TG(16:1(9Z)/16:1(9Z)/18:0) is involved in the metabolic pathway called de novo triacylglycerol biosynthesis TG(16:1(9Z)/16:1(9Z)/18:0) pathway.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
TriacylglycerolLipid Annotator, HMDB
TAG(18:0/16:1/16:1)Lipid Annotator, HMDB
TG(18:0/16:1/16:1)Lipid Annotator, HMDB
Tracylglycerol(50:2)Lipid Annotator, HMDB
TriglycerideLipid Annotator, HMDB
Tracylglycerol(18:0/16:1/16:1)Lipid Annotator, HMDB
TG(18:0/16:1(9Z)/16:1(9Z))Lipid Annotator
TG(50:2)Lipid Annotator, HMDB
TAG(50:2)Lipid Annotator, HMDB
1-octadecanoyl-2-(9Z-hexadecenoyl)-3-(9Z-hexadecenoyl)-glycerolLipid Annotator, HMDB
1-stearoyl-2-palmitoleoyl-3-palmitoleoyl-glycerolLipid Annotator, HMDB
1-Palmitoleoyl-2-palmitoleoyl-3-stearoyl-glycerolHMDB
TAG(16:1/16:1/18:0)HMDB
TAG(16:1n7/16:1n7/18:0)HMDB
TAG(16:1W7/16:1W7/18:0)HMDB
TG(16:1/16:1/18:0)HMDB
TG(16:1n7/16:1n7/18:0)HMDB
TG(16:1W7/16:1W7/18:0)HMDB
Tracylglycerol(16:1/16:1/18:0)HMDB
Tracylglycerol(16:1n7/16:1n7/18:0)HMDB
Tracylglycerol(16:1W7/16:1W7/18:0)HMDB
Chemical FormulaC53H98O6
Average Molecular Weight831.3416
Monoisotopic Molecular Weight830.736340868
IUPAC Name(2S)-2,3-bis[(9Z)-hexadec-9-enoyloxy]propyl octadecanoate
Traditional Name(2S)-2,3-bis[(9Z)-hexadec-9-enoyloxy]propyl octadecanoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCC\C=C/CCCCCC
InChI Identifier
InChI=1S/C53H98O6/c1-4-7-10-13-16-19-22-25-26-29-31-34-37-40-43-46-52(55)58-49-50(59-53(56)47-44-41-38-35-32-28-24-21-18-15-12-9-6-3)48-57-51(54)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2/h20-21,23-24,50H,4-19,22,25-49H2,1-3H3/b23-20-,24-21-/t50-/m1/s1
InChI KeyQEZWFCZNHWUARW-XQCAQTCHSA-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
logP10.72ALOGPS
logP19.09ChemAxon
logS-8.1ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count50ChemAxon
Refractivity252.73 m³·mol⁻¹ChemAxon
Polarizability110.87 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000000090-93c3165e66d5b5243c09View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0000000090-93c3165e66d5b5243c09View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0032-0000090030-3f459e9a6c8373be2206View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0090070070-395d6f35227e2f52674eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-003r-0092010000-201dd6e8901d522225b0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0kcr-1091000000-0499cc0f943b61ed0672View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000000090-e912eed63cc2639af7e3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0000000090-e912eed63cc2639af7e3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0032-0010090030-7ee831c808f732b5e3a4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0000000090-eaf1283b223bf1dc361cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0000000090-eaf1283b223bf1dc361cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0xt0-0040090040-600a9ad771ad3bb15babView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-3320070490-47866fa07326ecf88b4bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ab9-9430030610-40db40c123f8e00c4470View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-059l-2390010000-b3a67a8c6d32d37a6568View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000000090-b9fd22a0b4e270d0d856View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0000000090-b9fd22a0b4e270d0d856View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-0000000090-b9fd22a0b4e270d0d856View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen Locations
  • Milk
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
MilkDetected and Quantified498 +/- 7 uMNot SpecifiedNot Specified
Normal		 details
MilkDetected and Quantified845 +/- 7 uMNot SpecifiedNot Specified
Normal		 details
MilkDetected and Quantified2030 +/- 64 uMNot SpecifiedNot Specified
Normal		 details
MilkDetected and Quantified20 +/- 1 uMNot SpecifiedNot Specified
Normal		 details
Abnormal Concentrations
Not Available
HMDB IDHMDB0044889
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB112345
KNApSAcK IDNot Available
Chemspider ID7822960
KEGG Compound IDC00422
BioCyc IDTriacylglycerols
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID4741
PubChem Compound9544010
PDB IDNot Available
ChEBI ID90053
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Tang C, Zhang K, Zhan T, Zhao Q, Zhang J: Metabolic Characterization of Dairy Cows Treated with Gossypol by Blood Biochemistry and Body Fluid Untargeted Metabolome Analyses. J Agric Food Chem. 2017 Oct 25;65(42):9369-9378. doi: 10.1021/acs.jafc.7b03544. Epub 2017 Oct 17. [PubMed:28965405 ]
  2. 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.