EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:198069 - Nigrosphaerin A

ChEBI IDCHEBI:198069
ChEBI NameNigrosphaerin A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC21H20O12
Net Charge0
Average Mass464.379
Monoisotopic Mass464.09548
SMILESO=c1oc(-c2ccc(O)c(O)c2)c(O)c2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12
InChIInChI=1S/C21H20O12/c22-6-13-16(27)17(28)18(29)21(32-13)31-8-4-9-14(12(25)5-8)20(30)33-19(15(9)26)7-1-2-10(23)11(24)3-7/h1-5,13,16-18,21-29H,6H2/t13-,16-,17+,18-,21-/m1/s1
InChIKeyDCVJFIZWKZXWRM-GUFUGUNKSA-N
Species of MetaboliteComponentSourceComments
Nigrosporaspeciesaerica (ncbitaxon:114231) - PubMed (27708743)
ChEBI Ontology
Outgoing Relation(s)
Nigrosphaerin A (CHEBI:198069) is a glycoside (CHEBI:24400)
IUPAC Name 
3-(3,4-dihydroxyphenyl)-4,8-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyisochromen-1-one
Manual XrefsDatabases
78439991ChemSpider