EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:186531 - TG(17:2(9Z,12Z)/20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z))[iso3]

ChEBI IDCHEBI:186531
ChEBI NameTG(17:2(9Z,12Z)/20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z))[iso3]
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC60H96O6
Net Charge0
Average Mass913.422
Monoisotopic Mass912.72069
SMILESCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChIInChI=1S/C60H96O6/c1-4-7-10-13-16-19-22-25-28-30-32-35-38-41-44-47-50-53-59(62)65-56-57(55-64-58(61)52-49-46-43-40-37-34-27-24-21-18-15-12-9-6-3)66-60(63)54-51-48-45-42-39-36-33-31-29-26-23-20-17-14-11-8-5-2/h15-20,24-29,32-33,35-36,41-42,44-45,57H,4-14,21-23,30-31,34,37-40,43,46-56H2,1-3H3/b18-15-,19-16-,20-17-,27-24-,28-25-,29-26-,35-32-,36-33-,44-41-,45-42-/t57-/m1/s1
InChIKeyXMRPQBGZNJPVKF-VILORZAASA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
ChEBI Ontology
Outgoing Relation(s)
TG(17:2(9Z,12Z)/20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z))[iso3] (CHEBI:186531) is a triglyceride (CHEBI:17855)
IUPAC Name 
[(2R)-3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
Manual XrefsDatabases
7823998ChemSpider
LMGL03011087LIPID MAPS