EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:172177 - TG(22:1(13Z)/20:3(5Z,8Z,11Z)/18:3(6Z,9Z,12Z))

ChEBI IDCHEBI:172177
ChEBI NameTG(22:1(13Z)/20:3(5Z,8Z,11Z)/18:3(6Z,9Z,12Z))
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC63H108O6
Net Charge0
Average Mass961.551
Monoisotopic Mass960.81459
SMILESCCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)OC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC
InChIInChI=1S/C63H108O6/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/h18,21,25-29,34,36,39-40,43,45,48,60H,4-17,19-20,22-24,30-33,35,37-38,41-42,44,46-47,49-59H2,1-3H3/b21-18-,28-25-,29-26-,34-27-,39-36-,43-40-,48-45-/t60-/m1/s1
InChIKeySQKXKVKTLLWREW-PNHFWFEOSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606)
Pooled sample (NCIT:C45910) MetaboLights (MTBLS2128)
blood plasma (BTO:0000131) MetaboLights (MTBLS2128)
ChEBI Ontology
Outgoing Relation(s)
TG(22:1(13Z)/20:3(5Z,8Z,11Z)/18:3(6Z,9Z,12Z)) (CHEBI:172177) is a triglyceride (CHEBI:17855)
IUPAC Name 
[(2S)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (Z)-docos-13-enoate
Manual XrefsDatabases
59659518ChemSpider
HMDB0051615HMDB