Showing metabocard for TG(18:2(9Z,12Z)/20:3n6/22:5(7Z,10Z,13Z,16Z,19Z)) (BMDB0106412)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 09:09:30 UTC
Update Date2020-04-22 20:01:21 UTC
BMDB IDBMDB0106412
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(18:2(9Z,12Z)/20:3n6/22:5(7Z,10Z,13Z,16Z,19Z))
DescriptionTG(18:2(9Z,12Z)/20:3n6/22:5(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(18:2(9Z,12Z)/20:3n6/22:5(7Z,10Z,13Z,16Z,19Z)) is made up of one 9Z,12Z-octadecadienoyl(R1), one 8Z,11Z,14Z-eicosatrienoyl(R2), and one 7Z,10Z,13Z,16Z,19Z-docosapentaenoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
TG(18:2(9Z,12Z)/20:3n6/22:5(7Z,10Z,13Z,16Z,19Z))Lipid Annotator
TAG(18:2/20:3w6/22:5)Lipid Annotator, HMDB
TriacylglycerolLipid Annotator, HMDB
TG(18:2/20:3n6/22:5)Lipid Annotator, HMDB
TG(60:10)Lipid Annotator, HMDB
Tracylglycerol(60:10)Lipid Annotator, HMDB
TAG(18:2/20:3/22:5)Lipid Annotator, HMDB
TG(18:2/20:3w6/22:5)Lipid Annotator, HMDB
TG(18:2/20:3/22:5)Lipid Annotator, HMDB
TAG(60:10)Lipid Annotator, HMDB
TriglycerideLipid Annotator, HMDB
TAG(18:2/20:3n6/22:5)Lipid Annotator, HMDB
1-linoleoyl-2-homo-g-linolenoyl-3-docosapentaenoyl-glycerolLipid Annotator, HMDB
Tracylglycerol(18:2/20:3w6/22:5)Lipid Annotator, HMDB
Tracylglycerol(18:2/20:3/22:5)Lipid Annotator, HMDB
1-(9Z,12Z-octadecadienoyl)-2-(8Z,11Z,14Z-eicosatrienoyl)-3-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-glycerolLipid Annotator, HMDB
Tracylglycerol(18:2/20:3n6/22:5)Lipid Annotator, HMDB
(2S)-2-[(8Z,11Z,14Z)-Icosa-8,11,14-trienoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl (7Z,10E,13Z)-docosa-7,10,13,16,19-pentaenoic acidGenerator
Chemical FormulaC63H102O6
Average Molecular Weight955.503
Monoisotopic Molecular Weight954.767641004
IUPAC Name(2S)-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl (7Z,13Z,19Z)-docosa-7,10,13,16,19-pentaenoate
Traditional Name(2S)-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl (7Z,13Z,19Z)-docosa-7,10,13,16,19-pentaenoate
CAS Registry NumberNot Available
SMILES
[H]\C(CC)=C(/[H])CC([H])=C([H])C\C([H])=C(\[H])CC([H])=C([H])C\C([H])=C(\[H])CCCCCC(=O)OC[C@]([H])(COC(=O)CCCCCCC\C([H])=C(\[H])C\C([H])=C(\[H])CCCCC)OC(=O)CCCCCC\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCCC
InChI Identifier
InChI=1S/C63H102O6/c1-4-7-10-13-16-19-22-25-28-30-31-33-35-38-41-44-47-50-53-56-62(65)68-59-60(58-67-61(64)55-52-49-46-43-40-37-34-27-24-21-18-15-12-9-6-3)69-63(66)57-54-51-48-45-42-39-36-32-29-26-23-20-17-14-11-8-5-2/h7,10,16-21,25-29,31,33-34,36,38-39,41,60H,4-6,8-9,11-15,22-24,30,32,35,37,40,42-59H2,1-3H3/b10-7-,19-16-,20-17-,21-18-,28-25-,29-26-,33-31+,34-27-,39-36-,41-38-/t60-/m0/s1
InChI KeyWFZRDLLUISIIIZ-JOBAHIGXSA-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
logP10.29ALOGPS
logP20.64ChemAxon
logS-8.3ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count52ChemAxon
Refractivity307.67 m³·mol⁻¹ChemAxon
Polarizability121.3 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, Negativesplash10-01t9-0089003002-8f4782caee210e0a309dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01t9-0098001000-dbb5a8125aac023e60c8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-06vi-3096000000-121e4b2324b4de5780a6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-08i9-0097007004-b8384f04f3527dff2e74View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01p9-0095002011-952b3972dbdd5d738163View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03dr-0093000140-9a70d1fee354223db7ddView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0000000009-0318f1059fe8c0915a6cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0000000009-0318f1059fe8c0915a6cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gw0-0099009009-691459e2767e9c68fcc6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0000000009-67d9f8003a39bfaeb3c4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0000000009-67d9f8003a39bfaeb3c4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-0000000009-67d9f8003a39bfaeb3c4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000000009-97d9bbbbe5f021633220View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0000000009-97d9bbbbe5f021633220View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004j-0010009002-a737b03e49c99c64c964View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a6r-4220003079-59fc5aecdff1aacecdbaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0040-6530001094-1ac5bc81f4e18767c538View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fe1-0220002194-be8d1e84c7f2b4f20a1cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0ufs-0039008007-a011d629e0f2def05cb5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00or-0019002000-565fb37adc44fa51739eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a6r-4039000012-5f0db4baab2bf11556f3View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0052678
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB108457
KNApSAcK IDNot Available
Chemspider ID74854335
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