Showing metabocard for TG(22:2(13Z,16Z)/16:1(9Z)/18:4(6Z,9Z,12Z,15Z)) (BMDB0108116)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 11:19:25 UTC
Update Date2020-04-22 20:12:09 UTC
BMDB IDBMDB0108116
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(22:2(13Z,16Z)/16:1(9Z)/18:4(6Z,9Z,12Z,15Z))
DescriptionTG(22:2(13Z,16Z)/16:1(9Z)/18:4(6Z,9Z,12Z,15Z)) 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(22:2(13Z,16Z)/16:1(9Z)/18:4(6Z,9Z,12Z,15Z)) is made up of one 13Z,16Z-docosadienoyl(R1), one 9Z-hexadecenoyl(R2), and one 6Z,9Z,12Z,15Z-octadecatetraenoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(13Z,16Z-Docosadienoyl)-2-(9Z-hexadecenoyl)-3-(6Z,9Z,12Z,15Z-octadecatetraenoyl)-glycerolHMDB
1-Docosadienoyl-2-palmitoleoyl-3-stearidonoyl-glycerolHMDB
TAG(22:2/16:1/18:4)HMDB
TAG(56:7)HMDB
TG(22:2/16:1/18:4)HMDB
TG(56:7)HMDB
Tracylglycerol(22:2/16:1/18:4)HMDB
Tracylglycerol(56:7)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(22:2(13Z,16Z)/16:1(9Z)/18:4(6Z,9Z,12Z,15Z))Lipid Annotator
Chemical FormulaC59H100O6
Average Molecular Weight905.443
Monoisotopic Molecular Weight904.75199094
IUPAC Name(2S)-2-[(9Z)-hexadec-9-enoyloxy]-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]propyl (13Z,16Z)-docosa-13,16-dienoate
Traditional Name(2S)-2-[(9Z)-hexadec-9-enoyloxy]-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]propyl (13Z,16Z)-docosa-13,16-dienoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)(COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/CCCCCC
InChI Identifier
InChI=1S/C59H100O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-32-35-37-40-43-46-49-52-58(61)64-55-56(65-59(62)53-50-47-44-41-38-33-24-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-36-34-31-26-23-20-17-14-11-8-5-2/h8,11,16-17,19-21,24-27,31,36,39,56H,4-7,9-10,12-15,18,22-23,28-30,32-35,37-38,40-55H2,1-3H3/b11-8-,19-16-,20-17-,24-21-,27-25-,31-26-,39-36-/t56-/m1/s1
InChI KeyPTMRJFQMTLUSMK-WRTBWAJHSA-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
logP10.67ALOGPS
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
Polarizability116.45 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-0000000009-4cf8f8fed6d82cdab30cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0000000009-4cf8f8fed6d82cdab30cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-10or-0000049003-7f765698583f20c1a1efView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0kw0-0095002001-9438bf4c045d1c68b6e0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-002r-0096000000-746b7d684fd5524b47f1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0550-2094000000-ed8b93516519de3eb0e6View 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, Positivesplash10-0lfr-0010049003-588782f5576e17ad2274View 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, Negativesplash10-0ufr-0096025005-50c9eeca16d4193e644cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00or-0079010000-15cd9b023aa855d5b1dcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-056r-4089000000-6e9cc08ca22b9e4d8062View 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, Positivesplash10-0dx0-0090099009-b62f4fa8f33b788fcdccView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-6540014596-e62905badc8847a10dd1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a70-8950000860-dc90dba1aa8e5e39242eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052r-2591011500-dd21790a71a013b5e3a4View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0054425
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 Compound131765017
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available