EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:205874 - Chloropreubetaomerin A

ChEBI IDCHEBI:205874
ChEBI NameChloropreubetaomerin A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC21H15ClO8
Net Charge0
Average Mass430.796
Monoisotopic Mass430.04555
SMILESCO[C@@H]1CC(=O)c2cccc3c2[C@@]12Oc1ccc(O)c4c1[C@](O3)(O2)[C@H](O)[C@H](Cl)C4=O
InChIInChI=1S/C21H15ClO8/c1-27-13-7-10(24)8-3-2-4-11-15(8)20(13)28-12-6-5-9(23)14-16(12)21(29-11,30-20)19(26)17(22)18(14)25/h2-6,13,17,19,23,26H,7H2,1H3/t13-,17-,19-,20-,21+/m1/s1
InChIKeyDKRBXJDIXLMOMC-WWURCJJOSA-N
Species of MetaboliteComponentSourceComments
Lasiodiplodia (ncbitaxon:66739) - PubMed (27560695)
ChEBI Ontology
Outgoing Relation(s)
Chloropreubetaomerin A (CHEBI:205874) is a tetralins (CHEBI:36786)
IUPAC Name 
(1S,9S,10S,11S,20R)-9-chloro-6,10-dihydroxy-20-methoxy-2,12,21-trioxahexacyclo[9.9.1.11,13.13,7.011,23.017,22]tricosa-3(23),4,6,13,15,17(22)-hexaene-8,18-dione
Manual XrefsDatabases
58197313ChemSpider