EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:168557 - TG(18:3(9Z,12Z,15Z)/18:2(9Z,12Z)/20:5(5Z,8Z,11Z,14Z,17Z))

ChEBI IDCHEBI:168557
ChEBI NameTG(18:3(9Z,12Z,15Z)/18:2(9Z,12Z)/20:5(5Z,8Z,11Z,14Z,17Z))
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC59H94O6
Net Charge0
Average Mass899.395
Monoisotopic Mass898.70504
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C59H94O6/c1-4-7-10-13-16-19-22-25-28-29-32-34-37-40-43-46-49-52-58(61)64-55-56(65-59(62)53-50-47-44-41-38-35-31-27-24-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-21,25-28,30-32,34,40,43,56H,4-6,9,12-15,22-24,29,33,35-39,41-42,44-55H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,21-18-,28-25-,30-26-,31-27-,34-32-,43-40-/t56-/m0/s1
InChIKeyGXTBPOBYOVGCHR-VLXGMLMQSA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
ChEBI Ontology
Outgoing Relation(s)
TG(18:3(9Z,12Z,15Z)/18:2(9Z,12Z)/20:5(5Z,8Z,11Z,14Z,17Z)) (CHEBI:168557) is a triglyceride (CHEBI:17855)
IUPAC Name 
[(2S)-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
Manual XrefsDatabases
59683951ChemSpider
HMDB0010508HMDB