Showing metabocard for TG(18:2(9Z,12Z)/14:0/18:3(9Z,12Z,15Z)) (BMDB0096964)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 16:27:39 UTC
Update Date2020-05-11 19:23:37 UTC
BMDB IDBMDB0096964
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(18:2(9Z,12Z)/14:0/18:3(9Z,12Z,15Z))
DescriptionTG(18:2(9Z,12Z)/14:0/18:3(9Z,12Z,15Z)) 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(18:2(9Z,12Z)/14:0/18:3(9Z,12Z,15Z)) is made up of one 9Z,12Z-octadecadienoyl(R1), one tetradecanoyl(R2), and one 9Z,12Z,15Z-octadecatrienoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Linoleoyl-2-myristoyl-3-a-linolenoyl-glycerolHMDB
1-Linoleoyl-2-myristoyl-3-alpha-linolenoyl-glycerolHMDB
TAG(18:2/14:0/18:3)HMDB
TAG(18:2n6/14:0/18:3n3)HMDB
TAG(18:2W6/14:0/18:3W3)HMDB
TAG(50:5)HMDB
TG(18:2/14:0/18:3)HMDB
TG(18:2n6/14:0/18:3n3)HMDB
TG(18:2W6/14:0/18:3W3)HMDB
TG(50:5)HMDB
Tracylglycerol(18:2/14:0/18:3)HMDB
Tracylglycerol(18:2n6/14:0/18:3n3)HMDB
Tracylglycerol(18:2W6/14:0/18:3W3)HMDB
Tracylglycerol(50:5)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
1-(9Z,12Z-Octadecadienoyl)-2-tetradecanoyl-3-(9Z,12Z,15Z-octadeatrienoyl)-glycerolHMDB
TG(18:2(9Z,12Z)/14:0/18:3(9Z,12Z,15Z))Lipid Annotator
Chemical FormulaC53H92O6
Average Molecular Weight825.313
Monoisotopic Molecular Weight824.689390682
IUPAC Name(2S)-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-2-(tetradecanoyloxy)propyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
Traditional Name(2S)-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-2-(tetradecanoyloxy)propyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)(COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCCCC
InChI Identifier
InChI=1S/C53H92O6/c1-4-7-10-13-16-19-22-24-26-28-31-33-36-39-42-45-51(54)57-48-50(59-53(56)47-44-41-38-35-30-21-18-15-12-9-6-3)49-58-52(55)46-43-40-37-34-32-29-27-25-23-20-17-14-11-8-5-2/h7,10,16-17,19-20,24-27,50H,4-6,8-9,11-15,18,21-23,28-49H2,1-3H3/b10-7-,19-16-,20-17-,26-24-,27-25-/t50-/m1/s1
InChI KeyXZZYDJMYMONZAX-JBAUXDQQSA-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
logP10.58ALOGPS
logP18ChemAxon
logS-8ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count47ChemAxon
Refractivity256.08 m³·mol⁻¹ChemAxon
Polarizability106.89 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, Positivesplash10-0006-0000000090-1d152772766da36b9b72View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0000000090-1d152772766da36b9b72View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-0000090020-54c41a7aa26d43c7a091View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01t9-0090010020-e5b08744118dd2ec7304View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0090000000-cb2dddc9af508f971f35View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-1090000000-65947e267a79b4a15488View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-3150030960-eb7625f55ec5074ae408View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ik9-5040000900-e506305cbe0f2ba69b6aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-0190101300-685952d64fd70a2aa4b9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0000000090-7d96531fbb88c4634738View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0000000090-7d96531fbb88c4634738View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uei-0090099090-71ec719327a11f4b0cc0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00fr-0091050040-2a6e9e56ee1562467ac6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0ldi-0095010000-4bd49a53896841309cc1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05r0-2094000000-46bc34e105977c71ecf9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0000000090-d12a4fde15475b1ef944View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0000000090-d12a4fde15475b1ef944View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-0010090020-7648e72395c835e19171View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000000090-088adf49faa6a9ba27ecView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0000000090-088adf49faa6a9ba27ecView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-0000000090-088adf49faa6a9ba27ecView 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 IDHMDB0010471
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB027622
KNApSAcK IDNot Available
Chemspider ID24768237
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53480527
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available