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CHEBI:81144 - Isocolumbin

ChEBI IDCHEBI:81144
ChEBI NameIsocolumbin
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DownloadsMolfile
FormulaC20H22O6
Net Charge0
Average Mass358.390
Monoisotopic Mass358.14164
SMILES[H][C@]12[C@@H]3C=C[C@@](O)(C(=O)O3)[C@@]1(C)CC[C@@]1([H])C(=O)O[C@@H](c3ccoc3)C[C@]21C
InChIInChI=1S/C20H22O6/c1-18-9-14(11-5-8-24-10-11)25-16(21)12(18)3-6-19(2)15(18)13-4-7-20(19,23)17(22)26-13/h4-5,7-8,10,12-15,23H,3,6,9H2,1-2H3/t12-,13-,14+,15+,18-,19-,20+/m0/s1
InChIKeyAALLCALQGXXWNA-VBFYFJBNSA-N
ChEBI Ontology
Outgoing Relation(s)
Isocolumbin (CHEBI:81144) is a organic heterotricyclic compound (CHEBI:26979)
Isocolumbin (CHEBI:81144) is a organooxygen compound (CHEBI:36963)
Manual XrefsDatabases
C17508KEGG COMPOUND