Showing metabocard for TG(22:0/22:2(13Z,16Z)/16:1(9Z)) (BMDB0100955)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 00:58:56 UTC
Update Date2020-04-22 19:26:40 UTC
BMDB IDBMDB0100955
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(22:0/22:2(13Z,16Z)/16:1(9Z))
DescriptionTG(22:0/22:2(13Z,16Z)/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(22:0/22:2(13Z,16Z)/16:1(9Z)) is made up of one docosanoyl(R1), one 13Z,16Z-docosadienoyl(R2), and one 9Z-hexadecenoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Behenoyl-2-docosadienoyl-3-palmitoleoyl-glycerolHMDB
1-Docosanoyl-2-(13Z,16Z-docosadienoyl)-3-(9Z-hexadecenoyl)-glycerolHMDB
TAG(22:0/22:2/16:1)HMDB
TAG(60:3)HMDB
TG(22:0/22:2/16:1)HMDB
TG(60:3)HMDB
Tracylglycerol(22:0/22:2/16:1)HMDB
Tracylglycerol(60:3)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(22:0/22:2(13Z,16Z)/16:1(9Z))Lipid Annotator
Chemical FormulaC63H116O6
Average Molecular Weight969.615
Monoisotopic Molecular Weight968.877191455
IUPAC Name(2S)-1-(docosanoyloxy)-3-[(9Z)-hexadec-9-enoyloxy]propan-2-yl (13Z,16Z)-docosa-13,16-dienoate
Traditional Name(2S)-1-(docosanoyloxy)-3-[(9Z)-hexadec-9-enoyloxy]propan-2-yl (13Z,16Z)-docosa-13,16-dienoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC
InChI Identifier
InChI=1S/C63H116O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-38-41-44-47-50-53-56-62(65)68-59-60(58-67-61(64)55-52-49-46-43-40-37-24-21-18-15-12-9-6-3)69-63(66)57-54-51-48-45-42-39-36-34-32-30-28-26-23-20-17-14-11-8-5-2/h17,20-21,24,26,28,60H,4-16,18-19,22-23,25,27,29-59H2,1-3H3/b20-17-,24-21-,28-26-/t60-/m1/s1
InChI KeyWHBOQNGVRPUVKB-XQVSIXSYSA-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
logP10.82ALOGPS
logP23.17ChemAxon
logS-8.2ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count59ChemAxon
Refractivity299.85 m³·mol⁻¹ChemAxon
Polarizability130.36 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0000000009-0816e4bb6883586afa29View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0000000009-0816e4bb6883586afa29View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-017i-0000009403-1ebe7d2c98cc9ee64b1aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0f79-0098003002-bf07c32ebbb55ead3237View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0f79-0098001000-dbdb84deee3ffaf176aeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0f79-3097000000-4ba3106648b85b444d3aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0000000009-de23dd075a14ecbe81a9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0000000009-de23dd075a14ecbe81a9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-0000000009-de23dd075a14ecbe81a9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0000000009-df2fd461d487621e1820View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0000000009-df2fd461d487621e1820View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-017i-0001009403-c8242ec7e2d387e62a2eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0000000009-4e236ad45fd0f16a4e61View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0000000009-4e236ad45fd0f16a4e61View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03k0-0040009004-76e827cb1e2c296ebcb4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014r-0039006007-664ec94cfa6edc3df809View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-02dr-0029000000-bb65b0f816d8bad83777View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-1029000000-e780ba76489955593716View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-3215005249-9d02461f36c8215bbb94View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01b9-5219002021-5b5b0421967063074a6bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-2329000000-2917703f93c9cf904d62View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0046759
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 Compound131757628
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available