Showing metabocard for TG(18:1(9Z)/14:0/18:2(9Z,12Z)) (BMDB0096945)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 16:26:06 UTC
Update Date2020-05-11 19:23:21 UTC
BMDB IDBMDB0096945
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(18:1(9Z)/14:0/18:2(9Z,12Z))
DescriptionTG(18:1(9Z)/14:0/18:2(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(18:1(9Z)/14:0/18:2(9Z,12Z)) is made up of one 9Z-octadecenoyl(R1), one tetradecanoyl(R2), and one 9Z,12Z-octadecadienoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Oleoyl-2-myristoyl-3-linoleoyl-glycerolHMDB
TAG(18:1/14:0/18:2)HMDB
TAG(18:1n9/14:0/18:2n6)HMDB
TAG(18:1W9/14:0/18:2W6)HMDB
TAG(50:3)HMDB
TG(18:1/14:0/18:2)HMDB
TG(18:1n9/14:0/18:2n6)HMDB
TG(18:1W9/14:0/18:2W6)HMDB
TG(50:3)HMDB
Tracylglycerol(18:1/14:0/18:2)HMDB
Tracylglycerol(18:1n9/14:0/18:2n6)HMDB
Tracylglycerol(18:1W9/14:0/18:2W6)HMDB
Tracylglycerol(50:3)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
1-(9Z-Octadecenoyl)-2-tetradecanoyl-3-(9Z,12Z-octadecadienoyl)-glycerolHMDB
TG(18:1(9Z)/14:0/18:2(9Z,12Z))Lipid Annotator
Chemical FormulaC53H96O6
Average Molecular Weight829.345
Monoisotopic Molecular Weight828.720690811
IUPAC Name(2S)-3-[(9Z)-octadec-9-enoyloxy]-2-(tetradecanoyloxy)propyl (9Z,12Z)-octadeca-9,12-dienoate
Traditional Name(2S)-3-[(9Z)-octadec-9-enoyloxy]-2-(tetradecanoyloxy)propyl (9Z,12Z)-octadeca-9,12-dienoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCC\C=C/CCCCCCCC)(COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCC
InChI Identifier
InChI=1S/C53H96O6/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/h16,19,24-27,50H,4-15,17-18,20-23,28-49H2,1-3H3/b19-16-,26-24-,27-25-/t50-/m1/s1
InChI KeyWBZBEPPZYAUHCV-NLSPPTNKSA-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
logP10.72ALOGPS
logP18.73ChemAxon
logS-8.1ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count49ChemAxon
Refractivity253.84 m³·mol⁻¹ChemAxon
Polarizability108.88 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, Positivesplash10-0002-0000000090-d43e4fd58788cb64d26eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0000000090-d43e4fd58788cb64d26eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-0000094030-0fde95c5e5eb0ec7f5d0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01u0-0090010020-69dc25375db9c062467aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01si-0090000000-4dcadc07e99e703e9212View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-06w9-1090000000-7daedfa86434a77af237View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0000000090-57a17518a8972ac03b0eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0000000090-57a17518a8972ac03b0eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0k9i-0090099090-23a2cffb6b6e395d4299View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000000090-a0e1c49d9b77edb8c776View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0000000090-a0e1c49d9b77edb8c776View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-0020094030-74dc62a9640745a76abdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0059-0091041050-aa020e73389fa9aa41d2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0ldi-0095010000-078f9a236248838129caView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a7i-1093000000-1b243032ed7f047a01abView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01t9-3450043490-44a3633479dcf1cd0a32View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0nt9-6160110900-812011c7258f6db227eaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-2292101100-54ba91a128837ee7e852View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000000090-7ddc2b3b66076b2f6992View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0000000090-7ddc2b3b66076b2f6992View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-0000000090-7ddc2b3b66076b2f6992View 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 IDHMDB0010449
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB027600
KNApSAcK IDNot Available
Chemspider ID24768223
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53480513
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available