CHEBI:223531 - Napyradiomycin B3

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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 Napyradiomycin B3
ChEBI ID CHEBI:223531
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C25H29BrCl2O5
Net Charge 0
Average Mass 560.310
Monoisotopic Mass 558.05754
InChI InChI=1S/C25H29BrCl2O5/c1-12-6-7-17(26)22(2,3)15(12)10-25-20(31)14-8-13(29)9-16(30)19(14)21(32)24(25,28)11-18(27)23(4,5)33-25/h8-9,15,17-18,29-30H,1,6-7,10-11H2,2-5H3/t15-,17+,18-,24+,25+/m1/s1
InChIKey PVEFIGXLPBGZAX-RVRKADHMSA-N
SMILES Br[C@@H]1C([C@@H](C(=C)CC1)C[C@@]23OC([C@H](Cl)C[C@]2(Cl)C(=O)C4=C(C3=O)C=C(O)C=C4O)(C)C)(C)C
Metabolite of Species Details
Streptomyces (NCBI:txid1883) See: PubMed
ChEBI Ontology
Outgoing Napyradiomycin B3 (CHEBI:223531) is a organic heterotricyclic compound (CHEBI:26979)
Napyradiomycin B3 (CHEBI:223531) is a organooxygen compound (CHEBI:36963)
IUPAC Name
(3R,4aR,10aS)-10a-[[(1R,3S)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]methyl]-3,4a-dichloro-6,8-dihydroxy-2,2-dimethyl-3,4-dihydrobenzo[g]chromene-5,10-dione
Manual Xref Database
31128262 ChemSpider
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