CHEBI:205880 - Chloropreubetaomerin B

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Chloropreubetaomerin B
ChEBI ID CHEBI:205880
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C22H17ClO8
Net Charge 0
Average Mass 444.820
Monoisotopic Mass 444.06120
InChI InChI=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
InChIKey BZDPAFWDOHFSJX-ZDAMRSHRSA-N
SMILES Cl[C@@H]1C(=O)C2=C(O)C=CC3=C2[C@]4([C@@H]1OC)OC5=C6C(C(=O)C[C@H]([C@]6(O4)O3)OC)=CC=C5
Metabolite of Species Details
Lasiodiplodia (NCBI:txid66739) See: PubMed
ChEBI Ontology
Outgoing 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 Xref Database
58197314 ChemSpider
View more database links