EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:227041 - Emerone B

ChEBI IDCHEBI:227041
ChEBI NameEmerone B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC22H30O7
Net Charge0
Average Mass406.475
Monoisotopic Mass406.19915
SMILESCc1oc(=O)c2c(c1C)O[C@]1(C)[C@H](O)[C@@H]3O[C@](O)(CC[C@H](C)[C@H]1C2)C(C)(C)C3=O
InChIInChI=1S/C22H30O7/c1-10-7-8-22(26)20(4,5)17(23)16(29-22)18(24)21(6)14(10)9-13-15(28-21)11(2)12(3)27-19(13)25/h10,14,16,18,24,26H,7-9H2,1-6H3/t10-,14+,16+,18+,21-,22+/m0/s1
InChIKeyQNQZYCSIYIBTGT-RGFUBJRLSA-N
Species of MetaboliteComponentSourceComments
Aspergillus (ncbitaxon:5052) - PubMed (31498363)
ChEBI Ontology
Outgoing Relation(s)
Emerone B (CHEBI:227041) is a pyranone (CHEBI:37963)
IUPAC Name 
(1S,2R,3S,12R,13S,16R)-2,16-dihydroxy-3,6,7,13,17,17-hexamethyl-4,8,19-trioxatetracyclo[14.2.1.03,12.05,10]nonadeca-5(10),6-diene-9,18-dione