CHEBI:211670 - 14-Hydroxy-6beta-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 14-Hydroxy-6beta-p-nitrobenzoylcinnamolide
ChEBI ID CHEBI:211670
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C22H25NO7
Net Charge 0
Average Mass 415.442
Monoisotopic Mass 415.16310
InChI InChI=1S/C22H25NO7/c1-21(12-24)8-3-9-22(2)16-11-29-20(26)15(16)10-17(18(21)22)30-19(25)13-4-6-14(7-5-13)23(27)28/h4-7,10,16-18,24H,3,8-9,11-12H2,1-2H3/t16-,17+,18-,21+,22+/m0/s1
InChIKey HETGKXPYEMRZHE-PEVTXAFISA-N
SMILES O=[N+]([O-])C1=CC=C(C(=O)O[C@@H]2C=C3C(=O)OC[C@@H]3[C@@]4([C@@H]2[C@](CCC4)(CO)C)C)C=C1
Metabolite of Species Details
Aspergillus versicolor (NCBI:txid46472) See: DOI
ChEBI Ontology
Outgoing 14-Hydroxy-6beta-p-nitrobenzoylcinnamolide (CHEBI:211670) is a naphthofuran (CHEBI:39270)
IUPAC Name
[(5R,5aR,6S,9aR,9bR)-6-(hydroxymethyl)-6,9a-dimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzouran-5-yl] 4-nitrobenzoate
Manual Xref Database
10253255 ChemSpider
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