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

IdentificationTaxonomyPhysical propertiesSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 23:17:06 UTC
Update Date2020-06-04 20:33:33 UTC
MCDB ID BMDB0005430
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
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
TAG(50:2)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
TG(50:2)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
Tracylglycerol(50:2)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TAG(18:0/16:1/16:1)HMDB
TG(18:0/16:1/16:1)HMDB
Tracylglycerol(18:0/16:1/16:1)HMDB
1-Octadecanoyl-2-(9Z-hexadecenoyl)-3-(9Z-hexadecenoyl)-glycerolHMDB
1-Stearoyl-2-palmitoleoyl-3-palmitoleoyl-glycerolHMDB
TG(18:0/16:1(9Z)/16:1(9Z))Lipid Annotator
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
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
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-13View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000000090-93c3165e66d5b5243c092017-10-04View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0000000090-93c3165e66d5b5243c092017-10-04View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0032-0000090030-3f459e9a6c8373be22062017-10-04View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0090070070-395d6f35227e2f52674e2021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-003r-0092010000-201dd6e8901d522225b02021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0kcr-1091000000-0499cc0f943b61ed06722021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000000090-e912eed63cc2639af7e32021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0000000090-e912eed63cc2639af7e32021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0032-0010090030-7ee831c808f732b5e3a42021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0000000090-eaf1283b223bf1dc361c2021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0000000090-eaf1283b223bf1dc361c2021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0xt0-0040090040-600a9ad771ad3bb15bab2021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-3320070490-47866fa07326ecf88b4b2021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ab9-9430030610-40db40c123f8e00c44702021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-059l-2390010000-b3a67a8c6d32d37a65682021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000000090-b9fd22a0b4e270d0d8562021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0000000090-b9fd22a0b4e270d0d8562021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-0000000090-b9fd22a0b4e270d0d8562021-09-23View Spectrum
Concentrations
StatusValueReferenceDetails
Detected and Quantified498 +/- 7 uM details
Detected and Quantified845 +/- 7 uM details
Detected and Quantified2030 +/- 64 uM details
Detected and Quantified20 +/- 1 uM details
HMDB IDHMDB0044889
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB023706
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.