EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:184523 - (2S)-3-[(9Z)-Octadec-9-enoyloxy]-2-(octadecyloxy)propyl (9Z,12Z)-octadeca-9,12-dienoate

ChEBI IDCHEBI:184523
ChEBI Name(2S)-3-[(9Z)-Octadec-9-enoyloxy]-2-(octadecyloxy)propyl (9Z,12Z)-octadeca-9,12-dienoate
Stars
Last Modified24 February 2022
SubmitterMetaboLights
DownloadsMolfile
FormulaC57H106O5
Net Charge0
Average Mass871.470
Monoisotopic Mass870.80403
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C57H106O5/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-60-55(53-61-56(58)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)54-62-57(59)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h17,20,26-27,29-30,55H,4-16,18-19,21-25,28,31-54H2,1-3H3/b20-17-,29-26-,30-27-/t55-/m1/s1
InChIKeyTUHYVLFMYBFPEE-IJDLEHCASA-N
Species of MetaboliteComponentSourceComments
Bos taurus (ncbitaxon:9913) spermatozoon (BTO:0001277) MetaboLights (MTBLS1071) Strain: Holstein [LBO:0000132]
ChEBI Ontology
Outgoing Relation(s)
(2S)-3-[(9Z)-Octadec-9-enoyloxy]-2-(octadecyloxy)propyl (9Z,12Z)-octadeca-9,12-dienoate (CHEBI:184523) is a triacylglycerol O-54:3 (CHEBI:167023)
IUPAC Name 
[(2S)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-octadecoxypropyl] (Z)-octadec-9-enoate
Manual XrefsDatabases
HMDB0050286HMDB
59660232ChemSpider