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CHEBI:217018 - Microsphaerone A

ChEBI IDCHEBI:217018
ChEBI NameMicrosphaerone A
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SubmitterMetaboLights
DownloadsMolfile
FormulaC22H27NO8
Net Charge0
Average Mass433.457
Monoisotopic Mass433.17367
SMILESC[C@@H](CC(=O)NC(=O)c1coc(/C=C/C=C/CCCCCCC(=O)O)cc1=O)C(=O)O
InChIInChI=1S/C22H27NO8/c1-15(22(29)30)12-19(25)23-21(28)17-14-31-16(13-18(17)24)10-8-6-4-2-3-5-7-9-11-20(26)27/h4,6,8,10,13-15H,2-3,5,7,9,11-12H2,1H3,(H,26,27)(H,29,30)(H,23,25,28)/b6-4+,10-8+/t15-/m0/s1
InChIKeyVXFQAPGOPXEMPB-ZDHJVBDKSA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
Microsphaerone A (CHEBI:217018) is a long-chain fatty acid (CHEBI:15904)
IUPAC Name 
(8E,10E)-11-[5-[[(3S)-3-carboxybutanoyl]carbamoyl]-4-oxopyran-2-yl]undeca-8,10-dienoic acid
Manual XrefsDatabases
552494ChemSpider