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CHEBI:218017 - 7alpha,14-Dihydroxy-6beta-p-nitrobenzoylconfertifolin

ChEBI IDCHEBI:218017
ChEBI Name7alpha,14-Dihydroxy-6beta-p-nitrobenzoylconfertifolin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC22H25NO8
Net Charge0
Average Mass431.441
Monoisotopic Mass431.15802
SMILESC[C@]1(CO)CCC[C@]2(C)C3=C(C(=O)OC3)[C@H](O)[C@@H](OC(=O)c3ccc([N+](=O)[O-])cc3)[C@@H]12
InChIInChI=1S/C22H25NO8/c1-21(11-24)8-3-9-22(2)14-10-30-20(27)15(14)16(25)17(18(21)22)31-19(26)12-4-6-13(7-5-12)23(28)29/h4-7,16-18,24-25H,3,8-11H2,1-2H3/t16-,17+,18-,21+,22+/m0/s1
InChIKeyUQNYLSVKARJQKB-PEVTXAFISA-N
Species of MetaboliteComponentSourceComments
Aspergillus versicolor (ncbitaxon:46472) - DOI (10.1016/s0040-4020(97)10396-9)
ChEBI Ontology
Outgoing Relation(s)
7alpha,14-Dihydroxy-6beta-p-nitrobenzoylconfertifolin (CHEBI:218017) is a naphthofuran (CHEBI:39270)
IUPAC Name 
[(4S,5S,5aR,6S,9aS)-4-hydroxy-6-(hydroxymethyl)-6,9a-dimethyl-3-oxo-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzouran-5-yl] 4-nitrobenzoate
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