EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:226611 - 6beta,7alpha-dihydroxy-14-p-nitrobenzoylconfertifolin

ChEBI IDCHEBI:226611
ChEBI Name6beta,7alpha-dihydroxy-14-p-nitrobenzoylconfertifolin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC22H25NO8
Net Charge0
Average Mass431.441
Monoisotopic Mass431.15802
SMILESC[C@]1(COC(=O)c2ccc([N+](=O)[O-])cc2)CCC[C@]2(C)C3=C(C(=O)OC3)[C@H](O)[C@@H](O)[C@@H]12
InChIInChI=1S/C22H25NO8/c1-21(11-31-19(26)12-4-6-13(7-5-12)23(28)29)8-3-9-22(2)14-10-30-20(27)15(14)16(24)17(25)18(21)22/h4-7,16-18,24-25H,3,8-11H2,1-2H3/t16-,17+,18-,21+,22+/m0/s1
InChIKeyFUQHSLBVVLYMCI-PEVTXAFISA-N
Species of MetaboliteComponentSourceComments
Aspergillus versicolor (ncbitaxon:46472) - DOI (10.1016/s0040-4020(97)10396-9)
ChEBI Ontology
Outgoing Relation(s)
6beta,7alpha-dihydroxy-14-p-nitrobenzoylconfertifolin (CHEBI:226611) is a naphthofuran (CHEBI:39270)
IUPAC Name 
[(4S,5S,5aR,6S,9aS)-4,5-dihydroxy-6,9a-dimethyl-3-oxo-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzouran-6-yl]methyl 4-nitrobenzoate
Manual XrefsDatabases
10253256ChemSpider