Showing metabocard for TG(16:0/20:5(5Z,8Z,11Z,14Z,17Z)/16:1(9Z)) (BMDB0099086)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 21:03:51 UTC
Update Date2020-04-22 19:14:52 UTC
BMDB IDBMDB0099086
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(16:0/20:5(5Z,8Z,11Z,14Z,17Z)/16:1(9Z))
DescriptionTG(16:0/20:5(5Z,8Z,11Z,14Z,17Z)/16:1(9Z)) 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(16:0/20:5(5Z,8Z,11Z,14Z,17Z)/16:1(9Z)) is made up of one hexadecanoyl(R1), one 5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl(R2), and one 9Z-hexadecenoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Hexadecanoyl-2-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-3-(9Z-hexadecenoyl)-glycerolHMDB
1-Palmitoyl-2-eicosapentaenoyl-3-palmitoleoyl-glycerolHMDB
TAG(16:0/20:5/16:1)HMDB
TAG(52:6)HMDB
TG(16:0/20:5/16:1)HMDB
TG(52:6)HMDB
Tracylglycerol(16:0/20:5/16:1)HMDB
Tracylglycerol(52:6)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(16:0/20:5(5Z,8Z,11Z,14Z,17Z)/16:1(9Z))Lipid Annotator
Chemical FormulaC55H94O6
Average Molecular Weight851.351
Monoisotopic Molecular Weight850.705040747
IUPAC Name(2S)-1-[(9Z)-hexadec-9-enoyloxy]-3-(hexadecanoyloxy)propan-2-yl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
Traditional Name(2S)-1-[(9Z)-hexadec-9-enoyloxy]-3-(hexadecanoyloxy)propan-2-yl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCCCCC)(COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
InChI Identifier
InChI=1S/C55H94O6/c1-4-7-10-13-16-19-22-25-26-27-28-31-34-37-40-43-46-49-55(58)61-52(50-59-53(56)47-44-41-38-35-32-29-23-20-17-14-11-8-5-2)51-60-54(57)48-45-42-39-36-33-30-24-21-18-15-12-9-6-3/h7,10,16,19-20,23,25-26,28,31,37,40,52H,4-6,8-9,11-15,17-18,21-22,24,27,29-30,32-36,38-39,41-51H2,1-3H3/b10-7-,19-16-,23-20-,26-25-,31-28-,40-37-/t52-/m1/s1
InChI KeyXGHWWWRQMZATDG-NMWNBTOISA-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
logP10.63ALOGPS
logP18.53ChemAxon
logS-8ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count48ChemAxon
Refractivity266.39 m³·mol⁻¹ChemAxon
Polarizability110.21 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, Positivesplash10-014i-0000000090-f6cbb89aa123848060b2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0000000090-f6cbb89aa123848060b2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-0000090020-5c810196a790405cb5d6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0k9b-0092020020-0d08ed7b1678b6c3d69dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0pbi-0091000000-2c773544f67f17c191ddView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0pb9-1091000000-fa89d29447e4d7987442View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000000090-c0a16f6c5dcab04a6cfaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0000000090-c0a16f6c5dcab04a6cfaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-0000000090-c0a16f6c5dcab04a6cfaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0000000090-00dd5e445575e3e64fa4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0000000090-00dd5e445575e3e64fa4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-0010090020-32d75fea1120a6580217View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-2120020390-5803b29c6856133c650aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f79-2050020920-a87e8c998a4de84c324eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-0082010900-f46d20562ba6de27c644View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000000090-b6a7316c61170062865eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0000000090-b6a7316c61170062865eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-114i-0090099090-56e6c160db7e17f3df2eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0094071070-2841d235e6be6f01a901View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0093010000-801a019db9e31e90771aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0pbi-1093000000-ad360a905ea44c1e6f5cView in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0044563
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 Compound131755615
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available