EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:172304 - TG(18:3(6Z,9Z,12Z)/22:0/20:4(5Z,8Z,11Z,14Z))

ChEBI IDCHEBI:172304
ChEBI NameTG(18:3(6Z,9Z,12Z)/22:0/20:4(5Z,8Z,11Z,14Z))
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC63H108O6
Net Charge0
Average Mass961.551
Monoisotopic Mass960.81459
SMILESCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC
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/h17-18,20-21,26-27,29,34-35,38,40,43-44,47,60H,4-16,19,22-25,28,30-33,36-37,39,41-42,45-46,48-59H2,1-3H3/b20-17-,21-18-,29-26-,34-27-,38-35-,43-40-,47-44-/t60-/m0/s1
InChIKeyPPCMUQAZKHNJOU-XONRMUJXSA-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(18:3(6Z,9Z,12Z)/22:0/20:4(5Z,8Z,11Z,14Z)) (CHEBI:172304) is a triglyceride (CHEBI:17855)
IUPAC Name 
[(2S)-1-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] docosanoate
Manual XrefsDatabases
HMDB0052918HMDB
59661669ChemSpider