EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:202522 - Pestalachloride C

ChEBI IDCHEBI:202522
ChEBI NamePestalachloride C
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC21H20Cl2O5
Net Charge0
Average Mass423.292
Monoisotopic Mass422.06878
SMILESCOc1c(Cl)c(C)c(Cl)c2c1[C@H]1c3c(C=O)c(O)cc(O)c3C[C@@H]1C(C)(C)O2
InChIInChI=1S/C21H20Cl2O5/c1-8-17(22)19(27-4)16-15-11(21(2,3)28-20(16)18(8)23)5-9-12(25)6-13(26)10(7-24)14(9)15/h6-7,11,15,25-26H,5H2,1-4H3/t11-,15+/m0/s1
InChIKeyANCGXXHYXGKUAF-XHDPSFHLSA-N
Species of MetaboliteComponentSourceComments
Pestalotiopsis adusta (ncbitaxon:173179) - PubMed (18694644)
ChEBI Ontology
Outgoing Relation(s)
Pestalachloride C (CHEBI:202522) is a 1-benzopyran (CHEBI:38443)
IUPAC Name 
(6aS,11bR)-2,4-dichloro-8,10-dihydroxy-1-methoxy-3,6,6-trimethyl-7,11b-dihydro-6aH-indeno[2,1-c]chromene-11-carbaldehyde
Manual XrefsDatabases
23330913ChemSpider