Showing metabocard for TG(22:1(13Z)/16:1(9Z)/22:5(7Z,10Z,13Z,16Z,19Z)) (BMDB0105373)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 07:49:59 UTC
Update Date2020-04-22 19:54:41 UTC
BMDB IDBMDB0105373
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(22:1(13Z)/16:1(9Z)/22:5(7Z,10Z,13Z,16Z,19Z))
DescriptionTG(22:1(13Z)/16:1(9Z)/22:5(7Z,10Z,13Z,16Z,19Z)) 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(22:1(13Z)/16:1(9Z)/22:5(7Z,10Z,13Z,16Z,19Z)) is made up of one 13Z-docosenoyl(R1), one 9Z-hexadecenoyl(R2), and one 7Z,10Z,13Z,16Z,19Z-docosapentaenoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(13Z-Docosenoyl)-2-(9Z-hexadecenoyl)-3-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-glycerolHMDB
1-Erucoyl-2-palmitoleoyl-3-docosapentaenoyl-glycerolHMDB
TAG(22:1/16:1/22:5)HMDB
TAG(60:7)HMDB
TG(22:1/16:1/22:5)HMDB
TG(60:7)HMDB
Tracylglycerol(22:1/16:1/22:5)HMDB
Tracylglycerol(60:7)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(22:1(13Z)/16:1(9Z)/22:5(7Z,10Z,13Z,16Z,19Z))Lipid Annotator
Chemical FormulaC63H108O6
Average Molecular Weight961.551
Monoisotopic Molecular Weight960.814591198
IUPAC Name(2S)-3-[(13Z)-docos-13-enoyloxy]-2-[(9Z)-hexadec-9-enoyloxy]propyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
Traditional Name(2S)-3-[(13Z)-docos-13-enoyloxy]-2-[(9Z)-hexadec-9-enoyloxy]propyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)(COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/CCCCCC
InChI Identifier
InChI=1S/C63H108O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-38-40-43-46-49-52-55-61(64)67-58-60(69-63(66)57-54-51-48-45-42-37-24-21-18-15-12-9-6-3)59-68-62(65)56-53-50-47-44-41-39-36-34-32-30-28-26-23-20-17-14-11-8-5-2/h7,10,16,19,21,24-28,31,33,38,40,60H,4-6,8-9,11-15,17-18,20,22-23,29-30,32,34-37,39,41-59H2,1-3H3/b10-7-,19-16-,24-21-,27-25-,28-26-,33-31-,40-38-/t60-/m1/s1
InChI KeyDOXSPKQGAPNMGB-ZEWZTSPZSA-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
logP10.83ALOGPS
logP21.73ChemAxon
logS-8.1ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count55ChemAxon
Refractivity304.32 m³·mol⁻¹ChemAxon
Polarizability124.8 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, Positivesplash10-004i-0000000009-014027f75ed943516ad4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0000000009-014027f75ed943516ad4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0c89-0000009403-a6a915d6ea651226083bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-07br-0029000101-deaf390a375a3219b7d0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0029000000-121b85c912f4c515dbc5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-002r-3059000000-78c68bc4bcfe6b15b9afView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0000000009-90f57f63fa6c579af35aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0000000009-90f57f63fa6c579af35aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-0000000009-90f57f63fa6c579af35aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0059005208-94848366bb6973930c59View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00c9-0079002000-665143198d9f19585a4bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ar9-2049000000-2a4e1ca36a0af2feba52View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03k9-3332002269-da497bbfa633ec42b0f0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-3241000091-827520f1856b98a75d92View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-0297001240-0816d7fd65923c1bb1b8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0000000009-d498647141a2bfa0f21dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0000000009-d498647141a2bfa0f21dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-04n0-0009009909-28f16e591dc925ba5b5eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0000000009-3288b0a15b867518157fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0000000009-3288b0a15b867518157fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0759-0001009403-2d81a9009f3ac144dc02View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0051558
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 Compound131762281
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available