Showing metabocard for TG(22:1(13Z)/20:2n6/22:4(7Z,10Z,13Z,16Z)) (BMDB0105496)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 08:00:13 UTC
Update Date2020-04-22 19:55:27 UTC
BMDB IDBMDB0105496
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(22:1(13Z)/20:2n6/22:4(7Z,10Z,13Z,16Z))
DescriptionTG(22:1(13Z)/20:2n6/22:4(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(22:1(13Z)/20:2n6/22:4(7Z,10Z,13Z,16Z)) is made up of one 13Z-docosenoyl(R1), one 11Z,14Z-eicosadienoyl(R2), and one 7Z,10Z,13Z,16Z-docosatetraenoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(13Z-Docosenoyl)-2-(11Z,14Z-eicosadienoyl)-3-(7Z,10Z,13Z,16Z-docosatetraenoyl)-glycerolHMDB
1-Erucoyl-2-eicosadienoyl-3-adrenoyl-glycerolHMDB
TAG(22:1/20:2/22:4)HMDB
TAG(22:1/20:2n6/22:4)HMDB
TAG(22:1/20:2W6/22:4)HMDB
TAG(64:7)HMDB
TG(22:1/20:2/22:4)HMDB
TG(22:1/20:2n6/22:4)HMDB
TG(22:1/20:2W6/22:4)HMDB
TG(64:7)HMDB
Tracylglycerol(22:1/20:2/22:4)HMDB
Tracylglycerol(22:1/20:2n6/22:4)HMDB
Tracylglycerol(22:1/20:2W6/22:4)HMDB
Tracylglycerol(64:7)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(22:1n9/20:2n6/22:4n6)HMDB
TG(22:1W9/20:2W6/22:4W6)HMDB
Tag(22:1(13Z)/20:2(11Z,14Z)/22:4(7Z,10Z,13Z,16Z))HMDB
Tag(22:1n9/20:2n6/22:4n6)HMDB
Tag(22:1W9/20:2W6/22:4W6)HMDB
Triacylglycerol(22:1(13Z)/20:2(11Z,14Z)/22:4(7Z,10Z,13Z,16Z))HMDB
Triacylglycerol(22:1/20:2/22:4)HMDB
Triacylglycerol(22:1n9/20:2n6/22:4n6)HMDB
Triacylglycerol(22:1W9/20:2W6/22:4W6)HMDB
Triacylglycerol(64:7)HMDB
TG(22:1(13Z)/20:2(11Z,14Z)/22:4(7Z,10Z,13Z,16Z))HMDB
TG(22:1(13Z)/20:2n6/22:4(7Z,10Z,13Z,16Z))Lipid Annotator
Chemical FormulaC67H116O6
Average Molecular Weight1017.659
Monoisotopic Molecular Weight1016.877191455
IUPAC Name(2S)-3-[(13Z)-docos-13-enoyloxy]-2-[(11Z,14Z)-icosa-11,14-dienoyloxy]propyl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
Traditional Name(2S)-3-[(13Z)-docos-13-enoyloxy]-2-[(11Z,14Z)-icosa-11,14-dienoyloxy]propyl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
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/CCCCC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC
InChI Identifier
InChI=1S/C67H116O6/c1-4-7-10-13-16-19-22-25-28-31-33-36-38-41-44-47-50-53-56-59-65(68)71-62-64(73-67(70)61-58-55-52-49-46-43-40-35-30-27-24-21-18-15-12-9-6-3)63-72-66(69)60-57-54-51-48-45-42-39-37-34-32-29-26-23-20-17-14-11-8-5-2/h16,18-19,21,25-30,33,36,41,44,64H,4-15,17,20,22-24,31-32,34-35,37-40,42-43,45-63H2,1-3H3/b19-16-,21-18-,28-25-,29-26-,30-27-,36-33-,44-41-/t64-/m1/s1
InChI KeyGUPKICQCZFLWLY-UFJATHRWSA-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
logP10.86ALOGPS
logP23.5ChemAxon
logS-8.1ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count59ChemAxon
Refractivity322.72 m³·mol⁻¹ChemAxon
Polarizability134.35 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, Positivesplash10-001i-9000000000-07b2c8bc9b1867c17347View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-9000000000-07b2c8bc9b1867c17347View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0atr-3000009400-22a6c0ded946aee568a2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0670-2019000200-b30dac157e81323e98b3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0019000000-322fe8766253861cc7a1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-053i-2039000000-228d5508ecc2301e7e09View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-9323003326-c7355ccf50f640503c3fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-4192000033-007a2fd1840fd01b9edeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-1294000120-2133c9460f9973e1e87dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-9000000000-86f65d9ce73af46bce6aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-9000000000-86f65d9ce73af46bce6aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0atr-3001009400-f856b81b3e537e5684afView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-9000000000-ede9882bf644c7c5c6beView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9000000000-ede9882bf644c7c5c6beView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03t0-9009009900-fb4a656dc19e308c698dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014r-3009002100-146a1297b97f231392cdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0079-0009001000-9b4834b5f4d94bf56ac6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0abi-2009000000-6954cdb626be962cc04eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-9000000000-034ed1c618a8f6d5334eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-9000000000-034ed1c618a8f6d5334eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-9000000000-034ed1c618a8f6d5334eView in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0051705
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 Compound131762415
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available