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CHEBI:205880 - Chloropreubetaomerin B

ChEBI IDCHEBI:205880
ChEBI NameChloropreubetaomerin B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC22H17ClO8
Net Charge0
Average Mass444.823
Monoisotopic Mass444.06120
SMILESCO[C@@H]1[C@H](Cl)C(=O)c2c(O)ccc3c2[C@@]12Oc1cccc4c1[C@](O3)(O2)[C@H](OC)CC4=O
InChIInChI=1S/C22H17ClO8/c1-27-14-8-11(25)9-4-3-5-12-16(9)21(14)29-13-7-6-10(24)15-17(13)22(30-12,31-21)20(28-2)18(23)19(15)26/h3-7,14,18,20,24H,8H2,1-2H3/t14-,18-,20-,21-,22+/m1/s1
InChIKeyBZDPAFWDOHFSJX-ZDAMRSHRSA-N
Species of MetaboliteComponentSourceComments
Lasiodiplodia (ncbitaxon:66739) - PubMed (27560695)
ChEBI Ontology
Outgoing Relation(s)
Chloropreubetaomerin B (CHEBI:205880) is a tetralins (CHEBI:36786)
IUPAC Name 
(1S,9S,10S,11S,20R)-9-chloro-6-hydroxy-10,20-dimethoxy-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
58197314ChemSpider