Showing metabocard for TG(18:1(9Z)/22:0/22:5(4Z,7Z,10Z,13Z,16Z)) (BMDB0103762)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 05:33:53 UTC
Update Date2020-04-22 19:44:27 UTC
BMDB IDBMDB0103762
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(18:1(9Z)/22:0/22:5(4Z,7Z,10Z,13Z,16Z))
DescriptionTG(18:1(9Z)/22:0/22:5(4Z,7Z,10Z,13Z,16Z)) 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(18:1(9Z)/22:0/22:5(4Z,7Z,10Z,13Z,16Z)) is made up of one 9Z-octadecenoyl(R1), one docosanoyl(R2), and one 4Z,7Z,10Z,13Z,16Z-docosapentaenoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
TriacylglycerolLipid Annotator, HMDB
TAG(18:1/22:0/22:5)Lipid Annotator, HMDB
1-oleoyl-2-behenoyl-3-osbondoyl-glycerolLipid Annotator, HMDB
TriglycerideLipid Annotator, HMDB
TAG(62:6)Lipid Annotator, HMDB
Tracylglycerol(62:6)Lipid Annotator, HMDB
Tracylglycerol(18:1/22:0/22:5)Lipid Annotator, HMDB
TG(62:6)Lipid Annotator, HMDB
TG(18:1/22:0/22:5)Lipid Annotator, HMDB
1-(9Z-octadecenoyl)-2-docosanoyl-3-(4Z,7Z,10Z,13Z,16Z-docosapentaenoyl)-glycerolLipid Annotator, HMDB
TG(18:1(9Z)/22:0/22:5(4Z,7Z,10Z,13Z,16Z))Lipid Annotator
(2S)-2-(Docosanoyloxy)-3-[(9Z)-octadec-9-enoyloxy]propyl (4E,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoic acidGenerator
Chemical FormulaC65H114O6
Average Molecular Weight991.621
Monoisotopic Molecular Weight990.861541391
IUPAC Name(2S)-2-(docosanoyloxy)-3-[(9Z)-octadec-9-enoyloxy]propyl (7Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate
Traditional Name(2S)-2-(docosanoyloxy)-3-[(9Z)-octadec-9-enoyloxy]propyl (7Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate
CAS Registry NumberNot Available
SMILES
[H]\C(CCCCCCCC)=C(/[H])CCCCCCCC(=O)OC[C@@]([H])(COC(=O)CCC([H])=C([H])C\C([H])=C(\[H])CC([H])=C([H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C65H114O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-37-40-43-46-49-52-55-58-64(67)70-61-62(60-69-63(66)57-54-51-48-45-42-39-36-27-24-21-18-15-12-9-6-3)71-65(68)59-56-53-50-47-44-41-38-35-33-31-29-26-23-20-17-14-11-8-5-2/h16,19,25,27-28,32,34,36,40,43,49,52,62H,4-15,17-18,20-24,26,29-31,33,35,37-39,41-42,44-48,50-51,53-61H2,1-3H3/b19-16-,28-25-,34-32-,36-27-,43-40-,52-49+/t62-/m0/s1
InChI KeyJVSDFWWSPIRYLP-SNNPPZGLSA-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
logP10.96ALOGPS
logP22.98ChemAxon
logS-8.2ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count58ChemAxon
Refractivity312.4 m³·mol⁻¹ChemAxon
Polarizability130.5 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, Positivesplash10-02ml-0049004103-e2a14a4fcd29fe3998edView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-02mr-0079002112-5b652ee1324da4b65920View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-0096000042-0fa7154d396b0f9ac989View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03gr-0069002001-c83327b16fa0d3176f69View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03gi-0089001000-f1a1c77448b298b429dbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01s9-3089000000-eb0a97c0a7d019e27585View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-9000000000-0def467d93c9fd601aadView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-9000000000-0def467d93c9fd601aadView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-9000000000-0def467d93c9fd601aadView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0048006109-86ad3c294e1f658f3001View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00s9-0049001001-0cd7aff34580a439807cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-07cr-1039000001-effc8edfba846a00f860View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-5012002029-12c2f51d83e75e9eecf4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00dl-3309000158-5fe3fdf4ab15a5e11878View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0296-0119001047-2891ce42c8a892b46dafView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-9000000000-18e8e3a4181d19580ba7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9000000000-18e8e3a4181d19580ba7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0sou-0001009403-af162d6273ccdf8b2a40View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000000009-99e4aa1844c41d90d75aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0000000009-99e4aa1844c41d90d75aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052s-0099009009-313f8da96848a931e0d0View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0049813
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB105814
KNApSAcK IDNot Available
Chemspider ID74854333
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