CHEBI:219314 - Napyradiomycin B4

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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 B4
ChEBI ID CHEBI:219314
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C25H31Cl3O6
Net Charge 0
Average Mass 533.870
Monoisotopic Mass 532.11862
InChI InChI=1S/C25H31Cl3O6/c1-21(2)15(23(5,33)7-6-16(21)26)10-25-19(31)13-8-12(29)9-14(30)18(13)20(32)24(25,28)11-17(27)22(3,4)34-25/h8-9,15-17,29-30,33H,6-7,10-11H2,1-5H3/t15-,16-,17+,23-,24-,25-/m0/s1
InChIKey WIMMWIAJQXLZLL-VTQDYBALSA-N
SMILES Cl[C@@]12C(=O)C3=C(O)C=C(O)C=C3C([C@@]1(OC(C)(C)[C@@H](C2)Cl)C[C@@H]4[C@@](O)(CC[C@@H](C4(C)C)Cl)C)=O
Metabolite of Species Details
Streptomyces (NCBI:txid1883) See: PubMed
ChEBI Ontology
Outgoing Napyradiomycin B4 (CHEBI:219314) is a organic heterotricyclic compound (CHEBI:26979)
Napyradiomycin B4 (CHEBI:219314) is a organooxygen compound (CHEBI:36963)
IUPAC Name
(3R,4aR,10aS)-3,4a-dichloro-10a-[[(1S,3S,6S)-3-chloro-6-hydroxy-2,2,6-trimethylcyclohexyl]methyl]-6,8-dihydroxy-2,2-dimethyl-3,4-dihydrobenzo[g]chromene-5,10-dione
Manual Xref Database
169072 ChemSpider
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