EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:169888 - Dichotellate A

ChEBI IDCHEBI:169888
ChEBI NameDichotellate A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC26H42O4
Net Charge0
Average Mass418.618
Monoisotopic Mass418.30831
SMILESCCCCC/C=C\C[C@H](/C=C/C=C/C/C=C\CCCC(=O)OC)OC(=O)CC(C)C
InChIInChI=1S/C26H42O4/c1-5-6-7-8-13-16-19-24(30-26(28)22-23(2)3)20-17-14-11-9-10-12-15-18-21-25(27)29-4/h10-14,16-17,20,23-24H,5-9,15,18-19,21-22H2,1-4H3/b12-10-,14-11+,16-13-,20-17+/t24-/m1/s1
InChIKeyOKHPUUNJBPCHEJ-CFDCDSIPSA-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)
Dichotellate A (CHEBI:169888) is a carboxylic ester (CHEBI:33308)
IUPAC Name 
methyl (5Z,8E,10E,12R,14Z)-12-(3-methylbutanoyloxy)icosa-5,8,10,14-tetraenoate
Manual XrefsDatabases
27026259ChemSpider
LMFA03000012LIPID MAPS