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CHEBI:201134 - Insulicolide A

ChEBI IDCHEBI:201134
ChEBI NameInsulicolide A
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SubmitterMetaboLights
DownloadsMolfile
FormulaC22H25NO8
Net Charge0
Average Mass431.441
Monoisotopic Mass431.15802
SMILESC[C@]1(CO)CCC[C@@]2(C)[C@H]1[C@H](OC(=O)c1ccc([N+](=O)[O-])cc1)C=C1C(=O)OC[C@@]12O
InChIInChI=1S/C22H25NO8/c1-20(11-24)8-3-9-21(2)17(20)16(10-15-19(26)30-12-22(15,21)27)31-18(25)13-4-6-14(7-5-13)23(28)29/h4-7,10,16-17,24,27H,3,8-9,11-12H2,1-2H3/t16-,17+,20-,21+,22-/m1/s1
InChIKeyISKLVGANHNNXLD-PNBTUHDLSA-N
Species of MetaboliteComponentSourceComments
Aspergillus insulicola (ncbitaxon:138276) - DOI (10.1021/np970142f)
ChEBI Ontology
Outgoing Relation(s)
Insulicolide A (CHEBI:201134) is a naphthofuran (CHEBI:39270)
IUPAC Name 
[(5R,5aS,6S,9aS,9bS)-9b-hydroxy-6-(hydroxymethyl)-6,9a-dimethyl-3-oxo-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzouran-5-yl] 4-nitrobenzoate
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8585919ChemSpider