EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:172228 - TG(18:1(9Z)/22:5(4Z,7Z,10Z,13Z,16Z)/20:1(11Z))

ChEBI IDCHEBI:172228
ChEBI NameTG(18:1(9Z)/22:5(4Z,7Z,10Z,13Z,16Z)/20:1(11Z))
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC63H108O6
Net Charge0
Average Mass961.551
Monoisotopic Mass960.81459
SMILESCCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[C@@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C63H108O6/c1-4-7-10-13-16-19-22-25-28-30-31-33-36-39-42-45-48-51-54-57-63(66)69-60(58-67-61(64)55-52-49-46-43-40-37-34-27-24-21-18-15-12-9-6-3)59-68-62(65)56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16,19,25-29,31,33-34,39,42,48,51,60H,4-15,17-18,20-24,30,32,35-38,40-41,43-47,49-50,52-59H2,1-3H3/b19-16-,28-25-,29-26-,33-31-,34-27-,42-39-,51-48-/t60-/m0/s1
InChIKeyGXTVIPRLXUTROY-GPUDCURISA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606)
blood plasma (BTO:0000131) MetaboLights (MTBLS2128)
Pooled sample (NCIT:C45910) MetaboLights (MTBLS2128)
ChEBI Ontology
Outgoing Relation(s)
TG(18:1(9Z)/22:5(4Z,7Z,10Z,13Z,16Z)/20:1(11Z)) (CHEBI:172228) is a triglyceride (CHEBI:17855)
IUPAC Name 
[(2R)-1-[(Z)-icos-11-enoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate
Manual XrefsDatabases
HMDB0050142HMDB
59660095ChemSpider