Showing metabocard for TG(16:0/20:4(5Z,8Z,11Z,14Z)/20:3n6) (BMDB0098918)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 20:50:05 UTC
Update Date2020-04-22 19:13:48 UTC
BMDB IDBMDB0098918
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(16:0/20:4(5Z,8Z,11Z,14Z)/20:3n6)
DescriptionTG(16:0/20:4(5Z,8Z,11Z,14Z)/20:3n6) 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(16:0/20:4(5Z,8Z,11Z,14Z)/20:3n6) is made up of one hexadecanoyl(R1), one 5Z,8Z,11Z,14Z-eicosatetraenoyl(R2), and one 8Z,11Z,14Z-eicosatrienoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Hexadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-3-(8Z,11Z,14Z-eicosatrienoyl)-glycerolHMDB
1-Palmitoyl-2-arachidonoyl-3-homo-g-linolenoyl-glycerolHMDB
TAG(16:0/20:4/20:3)HMDB
TAG(16:0/20:4/20:3n6)HMDB
TAG(16:0/20:4/20:3W6)HMDB
TAG(56:7)HMDB
TG(16:0/20:4/20:3)HMDB
TG(16:0/20:4/20:3n6)HMDB
TG(16:0/20:4/20:3W6)HMDB
TG(56:7)HMDB
Tracylglycerol(16:0/20:4/20:3)HMDB
Tracylglycerol(16:0/20:4/20:3n6)HMDB
Tracylglycerol(16:0/20:4/20:3W6)HMDB
Tracylglycerol(56:7)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(16:0/20:4(5Z,8Z,11Z,14Z)/20:3n6)Lipid Annotator
(2S)-1-(Hexadecanoyloxy)-3-[(8E,11Z,14Z)-icosa-8,11,14-trienoyloxy]propan-2-yl (5Z,8Z,11Z)-icosa-5,8,11,14-tetraenoic acidGenerator
Chemical FormulaC59H100O6
Average Molecular Weight905.443
Monoisotopic Molecular Weight904.75199094
IUPAC Name(2S)-1-(hexadecanoyloxy)-3-[(11Z)-icosa-8,11,14-trienoyloxy]propan-2-yl (5Z,8Z,11Z)-icosa-5,8,11,14-tetraenoate
Traditional Name(2S)-1-(hexadecanoyloxy)-3-[(11Z)-icosa-8,11,14-trienoyloxy]propan-2-yl (5Z,8Z,11Z)-icosa-5,8,11,14-tetraenoate
CAS Registry NumberNot Available
SMILES
[H]C(CCCCC)=C([H])C\C([H])=C(\[H])CC([H])=C([H])CCCCCCC(=O)OC[C@]([H])(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCC\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CC([H])=C([H])CCCCC
InChI Identifier
InChI=1S/C59H100O6/c1-4-7-10-13-16-19-22-25-27-29-31-34-37-40-43-46-49-52-58(61)64-55-56(54-63-57(60)51-48-45-42-39-36-33-24-21-18-15-12-9-6-3)65-59(62)53-50-47-44-41-38-35-32-30-28-26-23-20-17-14-11-8-5-2/h16-17,19-20,25-28,31-32,34-35,41,44,56H,4-15,18,21-24,29-30,33,36-40,42-43,45-55H2,1-3H3/b19-16-,20-17-,27-25-,28-26-,34-31+,35-32-,44-41-/t56-/m0/s1
InChI KeyOSRLCCXMNYZAOM-HFWQUMTFSA-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 ParentsNot Available
SubstituentsNot Available
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
logP10.7ALOGPS
logP19.95ChemAxon
logS-8.2ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count51ChemAxon
Refractivity285.91 m³·mol⁻¹ChemAxon
Polarizability116.82 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, Positivesplash10-000j-0093026023-077c437877dba4b4a1b7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0093003120-9a01ae5fa28e9aaa8e4fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03dr-0293001540-0fc6c904adb131ec4fdbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4r-0093011001-f3cfacdb9b9728b894acView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4r-0094000000-8e17141eacd9e18af1f5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-2094000000-70511ab7d95a353f12aeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0000000009-7febc9d4e11dc117e156View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0000000009-7febc9d4e11dc117e156View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-0000000009-7febc9d4e11dc117e156View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000000009-c5425578b3eacdd37b5fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0000000009-c5425578b3eacdd37b5fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f6t-0020049003-fb40256d50faddf2ff8bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-1020002219-1a45bc0f20deaa7e3391View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-4240010893-3c7428223c9b93793f5fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0hij-0210003290-f19012bce76c8355fb43View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0000000009-1d3d924d4bcfab4198beView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0000000009-1d3d924d4bcfab4198beView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-0099009009-d9c72b430eadf548d11eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0zfr-0059043006-67a9798c500cacc33c85View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0pb9-0059020001-18a7fcd2c456e3077cd4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-1079000040-b21b63cb2e5d5621f3aeView in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0044377
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 CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available