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CHEBI:209430 - Fusariumester A2

ChEBI IDCHEBI:209430
ChEBI NameFusariumester A2
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SubmitterMetaboLights
DownloadsMolfile
FormulaC36H58O11
Net Charge0
Average Mass666.849
Monoisotopic Mass666.39791
SMILESCC(=C\C(=O)O)/C=C(\C)C[C@H](C)CCCC[C@@H](O)[C@H](CO)C(=O)O[C@@H](CCCC[C@@H](C)C/C(C)=C/C(C)=C/C(=O)O)[C@H](CO)C(=O)O
InChIInChI=1S/C36H58O11/c1-23(15-25(3)17-27(5)19-33(40)41)11-7-9-13-31(39)29(21-37)36(46)47-32(30(22-38)35(44)45)14-10-8-12-24(2)16-26(4)18-28(6)20-34(42)43/h17-20,23-24,29-32,37-39H,7-16,21-22H2,1-6H3,(H,40,41)(H,42,43)(H,44,45)/b25-17+,26-18+,27-19+,28-20+/t23-,24-,29+,30+,31-,32+/m1/s1
InChIKeyDQBXBQIOPVLJEV-YJAHQBDKSA-N
Species of MetaboliteComponentSourceComments
Fusarium (ncbitaxon:5506) - PubMed (30513984)
ChEBI Ontology
Outgoing Relation(s)
Fusariumester A2 (CHEBI:209430) is a carboxylic ester (CHEBI:33308)
IUPAC Name 
(2E,4E,7R,12S,13S)-12-[(2S,3R,8R,10E,12E)-13-carboxy-3-hydroxy-2-(hydroxymethyl)-8,10,12-trimethyltrideca-10,12-dienoyl]oxy-13-(hydroxymethyl)-3,5,7-trimethyltetradeca-2,4-dienedioic acid
Manual XrefsDatabases
71048633ChemSpider