EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:215850 - Bicycloalternarene E

ChEBI IDCHEBI:215850
ChEBI NameBicycloalternarene E
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC21H30O6
Net Charge0
Average Mass378.465
Monoisotopic Mass378.20424
SMILESC/C(=C\CC[C@]1(C)OC2=C(C[C@@H]1O)C(=O)[C@H](O)CC2)CC/C=C(\C)C(=O)O
InChIInChI=1S/C21H30O6/c1-13(6-4-8-14(2)20(25)26)7-5-11-21(3)18(23)12-15-17(27-21)10-9-16(22)19(15)24/h7-8,16,18,22-23H,4-6,9-12H2,1-3H3,(H,25,26)/b13-7+,14-8+/t16-,18+,21+/m1/s1
InChIKeyIBSUBHFSOZBARY-NQKOLOIPSA-N
Species of MetaboliteComponentSourceComments
Alternariaspecies JJY-32 (ncbitaxon:911659) - PubMed (24128115)
ChEBI Ontology
Outgoing Relation(s)
Bicycloalternarene E (CHEBI:215850) is a benzopyran (CHEBI:22727)
IUPAC Name 
(2E,6E)-9-[(2S,3S,6R)-3,6-dihydroxy-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-chromen-2-yl]-2,6-dimethylnona-2,6-dienoic acid
Manual XrefsDatabases
30771204ChemSpider