Showing metabocard for TG(18:1(11Z)/16:0/18:3(9Z,12Z,15Z)) (BMDB0096939)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 16:25:36 UTC
Update Date2020-05-11 19:23:16 UTC
BMDB IDBMDB0096939
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(18:1(11Z)/16:0/18:3(9Z,12Z,15Z))
DescriptionTG(18:1(11Z)/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(18:1(11Z)/16:0/18:3(9Z,12Z,15Z))[iso6].
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Tracylglycerol(18:1/16:0/18:3)Lipid Annotator, HMDB
TAG(18:1/16:0/18:3)Lipid Annotator, HMDB
TriacylglycerolLipid Annotator, HMDB
1-vaccenoyl-2-palmitoyl-3-a-linolenoyl-glycerolLipid Annotator, HMDB
TriglycerideLipid Annotator, HMDB
Tracylglycerol(52:4)Lipid Annotator, HMDB
TG(52:4)Lipid Annotator, HMDB
TG(18:1(11Z)/16:0/18:3(9Z,12Z,15Z))Lipid Annotator
TG(18:1/16:0/18:3)Lipid Annotator, HMDB
1-(11Z-octadecenoyl)-2-hexadecanoyl-3-(9Z,12Z,15Z-octadeatrienoyl)-glycerolLipid Annotator, HMDB
TAG(52:4)Lipid Annotator, HMDB
1-Vaccenoyl-2-palmitoyl-3-alpha-linolenoyl-glycerolHMDB
TAG(18:1n7/16:0/18:3n3)HMDB
TAG(18:1W7/16:0/18:3W3)HMDB
TG(18:1n7/16:0/18:3n3)HMDB
TG(18:1W7/16:0/18:3W3)HMDB
Tracylglycerol(18:1n7/16:0/18:3n3)HMDB
Tracylglycerol(18:1W7/16:0/18:3W3)HMDB
Chemical FormulaC55H98O6
Average Molecular Weight855.383
Monoisotopic Molecular Weight854.736340876
IUPAC Name(2S)-2-(hexadecanoyloxy)-3-[(11Z)-octadec-11-enoyloxy]propyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
Traditional Name(2S)-2-(hexadecanoyloxy)-3-[(11Z)-octadec-11-enoyloxy]propyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCC\C=C/CCCCCC)(COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C55H98O6/c1-4-7-10-13-16-19-22-25-27-30-32-35-38-41-44-47-53(56)59-50-52(61-55(58)49-46-43-40-37-34-29-24-21-18-15-12-9-6-3)51-60-54(57)48-45-42-39-36-33-31-28-26-23-20-17-14-11-8-5-2/h7,10,16,19-20,23,25,27,52H,4-6,8-9,11-15,17-18,21-22,24,26,28-51H2,1-3H3/b10-7-,19-16-,23-20-,27-25-/t52-/m1/s1
InChI KeyWHSFIEHFDFUDFT-JTKAHKBLSA-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
logP10.77ALOGPS
logP19.25ChemAxon
logS-8.1ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count50ChemAxon
Refractivity264.16 m³·mol⁻¹ChemAxon
Polarizability112.57 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, Positivesplash10-00di-0000000090-6208a1c55097185c43bcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0000000090-6208a1c55097185c43bcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05i1-0000090020-c6f44210c7af5dd1989cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0lz9-0090010010-2c631ef7aaf5d543662cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01q9-0090000000-271ef1225c4cc5eb46abView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0bwi-1090000000-534cefa02637c4b9f4f2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0000000090-59539dfb428f41ddecf8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0000000090-59539dfb428f41ddecf8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0xw0-0090099090-24d7572cd34ea635fb61View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000000090-41f870198c6bd847264fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0000000090-41f870198c6bd847264fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05i1-0010090020-a8008ff0be160b584d7eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0uea-0091040050-898438d988e76d0e64d1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00lr-0095010000-49fe90b48fb750ba2dccView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0560-1092000000-1165f631665a7077525dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4r-5260030790-53ccff158a6337c26b24View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052r-3140000900-462876c57cc1523cbc7aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-1290001200-9677a6df89a433da542dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0000000090-336a6e861e77b5821f30View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0000000090-336a6e861e77b5821f30View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-0000000090-336a6e861e77b5821f30View 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 IDHMDB0010440
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB098996
KNApSAcK IDNot Available
Chemspider ID59673909
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131750552
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available