Showing metabocard for TG(18:0/20:3(5Z,8Z,11Z)/22:1(13Z)) (BMDB0099439)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 21:31:09 UTC
Update Date2020-05-20 22:39:15 UTC
BMDB IDBMDB0099439
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(18:0/20:3(5Z,8Z,11Z)/22:1(13Z))
DescriptionTG(18:0/20:3(5Z,8Z,11Z)/22:1(13Z)) 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(18:0/20:3(5Z,8Z,11Z)/22:1(13Z)) is made up of one octadecanoyl(R1), one 5Z,8Z,11Z-eicosatrienoyl(R2), and one 13Z-docosenoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Octadecanoyl-2-(5Z,8Z,11Z-eicosatrienoyl)-3-(13Z-docosenoyl)-glycerolHMDB
1-Stearoyl-2-meadoyl-3-erucoyl-glycerolHMDB
TAG(18:0/20:3/22:1)HMDB
TAG(60:4)HMDB
TG(18:0/20:3/22:1)HMDB
TG(60:4)HMDB
Tracylglycerol(18:0/20:3/22:1)HMDB
Tracylglycerol(60:4)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(18:0/20:3(5Z,8Z,11Z)/22:1(13Z))Lipid Annotator
Chemical FormulaC63H114O6
Average Molecular Weight967.599
Monoisotopic Molecular Weight966.861541391
IUPAC Name(2S)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-3-(octadecanoyloxy)propyl (13Z)-docos-13-enoate
Traditional Name(2S)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-3-(octadecanoyloxy)propyl (13Z)-docos-13-enoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC
InChI Identifier
InChI=1S/C63H114O6/c1-4-7-10-13-16-19-22-25-28-30-31-33-35-38-41-44-47-50-53-56-62(65)68-59-60(58-67-61(64)55-52-49-46-43-40-37-34-27-24-21-18-15-12-9-6-3)69-63(66)57-54-51-48-45-42-39-36-32-29-26-23-20-17-14-11-8-5-2/h25-26,28-29,36,39,45,48,60H,4-24,27,30-35,37-38,40-44,46-47,49-59H2,1-3H3/b28-25-,29-26-,39-36-,48-45-/t60-/m0/s1
InChI KeyVRWLAKNBXGYTIC-JURZGQHSSA-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
  • 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
logP10.85ALOGPS
logP22.81ChemAxon
logS-8.2ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count58ChemAxon
Refractivity300.97 m³·mol⁻¹ChemAxon
Polarizability130.13 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, Positivesplash10-001i-0000000009-e1f534aa3cd28e457504View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0000000009-e1f534aa3cd28e457504View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-02cr-0000009002-6efe8471f70a3f7d043dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014r-0089003002-36719c6f9421c576035bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00li-0098001000-68a73493627f01f5bcb5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05nr-3096000000-489ebdc5e180ab0482afView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0038008009-5753ef09a5e13f24e5b9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00ar-0029001000-e75402caaf3a59cc1877View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a59-1039000000-d6ee977dbd36e0ce05d5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-3020004039-bed6cea6df860efc4656View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-059i-9261002082-50440c70b53ddfa1477aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000l-1495010010-947a6adbe0ca0d30ea98View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0000000009-198a1c5ce22246860ed9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0000000009-198a1c5ce22246860ed9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-0000000009-198a1c5ce22246860ed9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0000000009-2d69c3e90bff63baf378View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0000000009-2d69c3e90bff63baf378View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-02cr-0010009002-c2d99203786a5acc9582View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000000009-dfe1b3c3138c126cb711View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0000000009-dfe1b3c3138c126cb711View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01ik-0004009004-06801392829f2eeb2b5aView in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0045002
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131756013
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available