Showing metabocard for TG(16:1(9Z)/16:1(9Z)/18:2(9Z,12Z)) (BMDB0096877)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 16:20:19 UTC
Update Date2020-04-22 19:00:54 UTC
BMDB IDBMDB0096877
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(16:1(9Z)/16:1(9Z)/18:2(9Z,12Z))
DescriptionTG(16:1(9Z)/16:1(9Z)/18:2(9Z,12Z)) 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(16:1(9Z)/16:1(9Z)/18:2(9Z,12Z)) is made up of one 9Z-hexadecenoyl(R1), one 9Z-hexadecenoyl(R2), and one 9Z,12Z-octadecadienoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Palmitoleoyl-2-palmitoleoyl-3-linoleoyl-glycerolHMDB
TAG(16:1/16:1/18:2)HMDB
TAG(16:1n7/16:1n7/18:2n6)HMDB
TAG(16:1W7/16:1W7/18:2W6)HMDB
TAG(50:4)HMDB
TG(16:1/16:1/18:2)HMDB
TG(16:1n7/16:1n7/18:2n6)HMDB
TG(16:1W7/16:1W7/18:2W6)HMDB
TG(50:4)HMDB
Tracylglycerol(16:1/16:1/18:2)HMDB
Tracylglycerol(16:1n7/16:1n7/18:2n6)HMDB
Tracylglycerol(16:1W7/16:1W7/18:2W6)HMDB
Tracylglycerol(50:4)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
1-(9Z-Hexadecenoyl)-2-(9Z-hexadecenoyl)-3-(9Z,12Z-octadecadienoyl)-glycerolHMDB
TG(16:1(9Z)/16:1(9Z)/18:2(9Z,12Z))Lipid Annotator
Chemical FormulaC53H94O6
Average Molecular Weight827.329
Monoisotopic Molecular Weight826.705040747
IUPAC Name(2S)-2,3-bis[(9Z)-hexadec-9-enoyloxy]propyl (9Z,12Z)-octadeca-9,12-dienoate
Traditional Name(2S)-2,3-bis[(9Z)-hexadec-9-enoyloxy]propyl (9Z,12Z)-octadeca-9,12-dienoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCC\C=C/CCCCCC)(COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/CCCCCC
InChI Identifier
InChI=1S/C53H94O6/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/h16,19-21,23-26,50H,4-15,17-18,22,27-49H2,1-3H3/b19-16-,23-20-,24-21-,26-25-/t50-/m0/s1
InChI KeyPVMBAGXWHHZKFP-UMJFRGJPSA-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
  • Octadecanoid
  • 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
logP10.67ALOGPS
logP18.37ChemAxon
logS-8.1ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count48ChemAxon
Refractivity254.96 m³·mol⁻¹ChemAxon
Polarizability106.98 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, Positivesplash10-0006-0000000090-2329af1bdf7e46d3ad15View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0000000090-2329af1bdf7e46d3ad15View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00ft-0000090030-c617694bd1c3d6792521View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0h09-0090010010-9d823c31c871a68f5bc7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0w4r-0090000000-4983d94f54417e1c1e74View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ug0-1090000000-9b6f73040116dab0ab72View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0000000090-ce2f187c72018b25aaf0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0000000090-ce2f187c72018b25aaf0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-006i-0090090090-9644a2cf789900daa25aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0090050050-c87e3bd6e54fbd3de939View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00o3-0092020000-5affcfda71855a91acb0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0kdi-1092000000-b4499bc6f2a11ba08194View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000000090-9bf8c13e2f033a74a3c5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0000000090-9bf8c13e2f033a74a3c5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-0000000090-9bf8c13e2f033a74a3c5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00b9-3030081690-8a3038e7eeaa09e5aa39View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4r-9040021510-ea232c90e25c8bfd34daView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000l-4390030100-7646cf8efd0d7efdedcbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0000000090-563f171268378ba9fa65View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0000000090-563f171268378ba9fa65View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00ft-0010090030-481260e22dbcc39ca890View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0005435
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB023711
KNApSAcK IDNot Available
Chemspider ID7822982
KEGG Compound IDC00422
BioCyc IDTriacylglycerols
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound25240359
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available