Showing metabocard for TG(14:0/22:4(7Z,10Z,13Z,16Z)/20:2n6) (BMDB0097579)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 17:19:24 UTC
Update Date2020-04-22 19:05:20 UTC
BMDB IDBMDB0097579
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(14:0/22:4(7Z,10Z,13Z,16Z)/20:2n6)
DescriptionTG(14:0/22:4(7Z,10Z,13Z,16Z)/20:2n6) 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(14:0/22:4(7Z,10Z,13Z,16Z)/20:2n6) is made up of one tetradecanoyl(R1), one 7Z,10Z,13Z,16Z-docosatetraenoyl(R2), and one 11Z,14Z-eicosadienoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Myristoyl-2-adrenoyl-3-eicosadienoyl-glycerolHMDB
1-Tetradecanoyl-2-(7Z,10Z,13Z,16Z-docosatetraenoyl)-3-(11Z,14Z-eicosadienoyl)-glycerolHMDB
TAG(14:0/22:4/20:2)HMDB
TAG(14:0/22:4/20:2n6)HMDB
TAG(14:0/22:4/20:2W6)HMDB
TAG(56:6)HMDB
TG(14:0/22:4/20:2)HMDB
TG(14:0/22:4/20:2n6)HMDB
TG(14:0/22:4/20:2W6)HMDB
TG(56:6)HMDB
Tracylglycerol(14:0/22:4/20:2)HMDB
Tracylglycerol(14:0/22:4/20:2n6)HMDB
Tracylglycerol(14:0/22:4/20:2W6)HMDB
Tracylglycerol(56:6)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(14:0/22:4n6/20:2n6)HMDB
TG(14:0/22:4W6/20:2W6)HMDB
Tag(14:0/22:4(7Z,10Z,13Z,16Z)/20:2(11Z,14Z))HMDB
Tag(14:0/22:4n6/20:2n6)HMDB
Tag(14:0/22:4W6/20:2W6)HMDB
Triacylglycerol(14:0/22:4(7Z,10Z,13Z,16Z)/20:2(11Z,14Z))HMDB
Triacylglycerol(14:0/22:4/20:2)HMDB
Triacylglycerol(14:0/22:4n6/20:2n6)HMDB
Triacylglycerol(14:0/22:4W6/20:2W6)HMDB
Triacylglycerol(56:6)HMDB
TG(14:0/22:4(7Z,10Z,13Z,16Z)/20:2(11Z,14Z))HMDB
TG(14:0/22:4(7Z,10Z,13Z,16Z)/20:2n6)Lipid Annotator
Chemical FormulaC59H102O6
Average Molecular Weight907.459
Monoisotopic Molecular Weight906.767641004
IUPAC Name(2S)-1-[(11Z,14Z)-icosa-11,14-dienoyloxy]-3-(tetradecanoyloxy)propan-2-yl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
Traditional Name(2S)-1-[(11Z,14Z)-icosa-11,14-dienoyloxy]-3-(tetradecanoyloxy)propan-2-yl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCCC)(COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC
InChI Identifier
InChI=1S/C59H102O6/c1-4-7-10-13-16-19-22-24-26-28-29-31-33-35-38-41-44-47-50-53-59(62)65-56(54-63-57(60)51-48-45-42-39-36-21-18-15-12-9-6-3)55-64-58(61)52-49-46-43-40-37-34-32-30-27-25-23-20-17-14-11-8-5-2/h16-17,19-20,24-27,29,31,35,38,56H,4-15,18,21-23,28,30,32-34,36-37,39-55H2,1-3H3/b19-16-,20-17-,26-24-,27-25-,31-29-,38-35-/t56-/m0/s1
InChI KeySVGMMDKDCUKQPU-VHKDZXLCSA-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
logP10.75ALOGPS
logP20.31ChemAxon
logS-8ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count52ChemAxon
Refractivity284.8 m³·mol⁻¹ChemAxon
Polarizability117.07 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-0000000009-9aaec7d05992dc81b851View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0000000009-9aaec7d05992dc81b851View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004j-0000094003-81c9ecc3bef1ec15cd06View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0095020001-1f71f60196834d040928View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a6r-0095000000-294f9f65e270c9828d9eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a6r-3197000000-6d1bac6e54f6ff1c9f2cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-7511041259-b516ff629696f0d6803eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01di-5026022390-c1ae9569e8f2cab759e0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-1349020050-11d2819b9524aeae23c3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0000000009-98d669b118053fcf5265View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0000000009-98d669b118053fcf5265View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-0000000009-98d669b118053fcf5265View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0069053008-43ffcf9f8c02e9f071eaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00kb-0049000000-a2fcfe8b8a06749acf99View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-2049000010-cf19e749810403d207a7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0000000009-c8f8d9bccd899f2715b1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0000000009-c8f8d9bccd899f2715b1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-02ai-0009099009-d114e4f1ef5a1dd75401View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000000009-dcd9a1e5957b16058d68View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0000000009-dcd9a1e5957b16058d68View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004j-0010094003-cc9cc6ee015293b985e2View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0042708
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 Compound131753845
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available