CHEBI:205874 - Chloropreubetaomerin A

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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 A
ChEBI ID CHEBI:205874
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C21H15ClO8
Net Charge 0
Average Mass 430.790
Monoisotopic Mass 430.04555
InChI InChI=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
InChIKey DKRBXJDIXLMOMC-WWURCJJOSA-N
SMILES Cl[C@@H]1C(=O)C2=C(O)C=CC3=C2[C@]4([C@@H]1O)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 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 Xref Database
58197313 ChemSpider
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