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CHEBI:223531 - Napyradiomycin B3

ChEBI IDCHEBI:223531
ChEBI NameNapyradiomycin B3
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SubmitterMetaboLights
DownloadsMolfile
FormulaC25H29BrCl2O5
Net Charge0
Average Mass560.312
Monoisotopic Mass558.05754
SMILESC=C1CC[C@H](Br)C(C)(C)[C@@H]1C[C@@]12OC(C)(C)[C@H](Cl)C[C@]1(Cl)C(=O)c1c(O)cc(O)cc1C2=O
InChIInChI=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
InChIKeyPVEFIGXLPBGZAX-RVRKADHMSA-N
Species of MetaboliteComponentSourceComments
Streptomyces (ncbitaxon:1883) - PubMed (3710910)
ChEBI Ontology
Outgoing Relation(s)
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
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31128262ChemSpider