Showing metabocard for TG(16:1(9Z)/16:0/18:3(9Z,12Z,15Z)) (BMDB0096926)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 16:24:31 UTC
Update Date2020-05-11 19:23:06 UTC
BMDB IDBMDB0096926
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(16:1(9Z)/16:0/18:3(9Z,12Z,15Z))
DescriptionTG(16:1(9Z)/16:0/18:3(9Z,12Z,15Z))[iso6] 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. Based on a literature review very few articles have been published on TG(16:1(9Z)/16:0/18:3(9Z,12Z,15Z))[iso6].
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
TG(16:1(9Z)/16:0/18:3(9Z,12Z,15Z))Lipid Annotator
TriacylglycerolLipid Annotator, HMDB
TG(50:4)Lipid Annotator, HMDB
Tracylglycerol(50:4)Lipid Annotator, HMDB
TAG(50:4)Lipid Annotator, HMDB
TriglycerideLipid Annotator, HMDB
Tracylglycerol(16:1/16:0/18:3)Lipid Annotator, HMDB
TAG(16:1/16:0/18:3)Lipid Annotator, HMDB
1-palmitoleoyl-2-palmitoyl-3-a-linolenoyl-glycerolLipid Annotator, HMDB
1-(9Z-hexadecenoyl)-2-hexadecanoyl-3-(9Z,12Z,15Z-octadeatrienoyl)-glycerolLipid Annotator, HMDB
TG(16:1/16:0/18:3)Lipid Annotator, HMDB
1-Palmitoleoyl-2-palmitoyl-3-alpha-linolenoyl-glycerolHMDB
TAG(16:1n7/16:0/18:3n3)HMDB
TAG(16:1W7/16:0/18:3W3)HMDB
TG(16:1n7/16:0/18:3n3)HMDB
TG(16:1W7/16:0/18:3W3)HMDB
Tracylglycerol(16:1n7/16:0/18:3n3)HMDB
Tracylglycerol(16:1W7/16:0/18:3W3)HMDB
Chemical FormulaC53H94O6
Average Molecular Weight827.329
Monoisotopic Molecular Weight826.705040747
IUPAC Name(2S)-3-[(9Z)-hexadec-9-enoyloxy]-2-(hexadecanoyloxy)propyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
Traditional Name(2S)-3-[(9Z)-hexadec-9-enoyloxy]-2-(hexadecanoyloxy)propyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCC\C=C/CCCCCC)(COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCCCCCC
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/h7,10,16,19-20,23,25-26,50H,4-6,8-9,11-15,17-18,21-22,24,27-49H2,1-3H3/b10-7-,19-16-,23-20-,26-25-/t50-/m0/s1
InChI KeyLCCSSJALYOQLAY-SHDUROFGSA-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
logP10.69ALOGPS
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
Polarizability108.38 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, Positivesplash10-00dj-0000090020-d1abfe7272d3f22281c5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0kdr-0090020010-036ae88eb5c006b8eb0dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0kdr-0090000000-9226bf21aac2a0ab5660View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0pdi-1090000000-bca5766ca414182336e8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-2030060790-1ede18043d43eb8520a4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4r-8040010910-77c17c4e8cf5ce5fb378View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0019-4491010100-2962d84e4dbe9e30e38aView 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, Negativesplash10-0fba-0090040030-c9a3dc1177a7ca3c430aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00lr-0092010000-1d62d97ae7696c9fdc25View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ke9-2091000000-b7c7cfbf6feeb3a95180View 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, Positivesplash10-00dj-0010090020-d4147e72dbc0adada4a4View 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, Positivesplash10-005i-0040090040-929be3216d99a6be455dView in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen Locations
  • All Tissues
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
All TissuesExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal
  • Not Applicable
 details
Abnormal Concentrations
Not Available
HMDB IDHMDB0010424
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB098983
KNApSAcK IDNot Available
Chemspider ID59673896
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131750539
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available