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CHEBI:189298 - Chaetomellic acid B

ChEBI IDCHEBI:189298
ChEBI NameChaetomellic acid B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC21H36O4
Net Charge0
Average Mass352.515
Monoisotopic Mass352.26136
SMILESC/C=C/CCCC(CCCCCCCCC)OC(=O)/C=C(/C)C(=O)O
InChIInChI=1S/C21H36O4/c1-4-6-8-10-11-12-14-16-19(15-13-9-7-5-2)25-20(22)17-18(3)21(23)24/h5,7,17,19H,4,6,8-16H2,1-3H3,(H,23,24)/b7-5+,18-17-
InChIKeySHOFERKZKPIVEA-KFFQXIENSA-N
Species of MetaboliteComponentSourceComments
Arabidopsis thaliana (ncbitaxon:3702) leaf (BTO:0000713) MetaboLights (MTBLS3997)
Chaetomella acutiseta (ncbitaxon:134503) - DOI (10.1016/S0040-4020(01)87178-7)
ChEBI Ontology
Outgoing Relation(s)
Chaetomellic acid B (CHEBI:189298) is a fatty acid ester (CHEBI:35748)
IUPAC Names 
(Z)-2-[(Z)-hexadec-7-enyl]-3-methylbut-2-enedioic acid
(Z)-4-[(E)-hexadec-2-en-7-yl]oxy-2-methyl-4-oxobut-2-enoic acid
Manual XrefsDatabases
23188070ChemSpider
4948201ChemSpider
Registry NumbersSources
CAS:148796-52-5ChemIDplus