CHEBI:226971 - 6_,9_-dihydroxy-14-p-nitrobenzoylcinnamolide

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name 6_,9_-dihydroxy-14-p-nitrobenzoylcinnamolide
ChEBI ID CHEBI:226971
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C22H25NO8
Net Charge 0
Average Mass 431.441
Monoisotopic Mass 431.15802
InChI InChI=1S/C22H25NO8/c1-20(11-30-18(25)13-4-6-14(7-5-13)23(28)29)8-3-9-21(2)17(20)16(24)10-15-19(26)31-12-22(15,21)27/h4-7,10,16-17,24,27H,3,8-9,11-12H2,1-2H3/t16-,17+,20-,21+,22-/m1/s1
InChIKey SXOSXJVAEAFKDC-PNBTUHDLSA-N
SMILES O=[N+]([O-])C1=CC=C(C(=O)OC[C@@]2([C@H]3[C@@]([C@]4(O)C(C(=O)OC4)=C[C@H]3O)(CCC2)C)C)C=C1
Metabolite of Species Details
Aspergillus ochraceus (NCBI:txid40380) See: DOI
ChEBI Ontology
Outgoing 6_,9_-dihydroxy-14-p-nitrobenzoylcinnamolide (CHEBI:226971) is a naphthofuran (CHEBI:39270)
IUPAC Name
[(5R,5aS,6S,9aS,9bS)-5,9b-dihydroxy-6,9a-dimethyl-3-oxo-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzouran-6-yl]methyl 4-nitrobenzoate
Manual Xref Database
30990716 ChemSpider
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