CHEBI:81887 - jadomycin A

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ChEBI Name jadomycin A ChEBI ID CHEBI:81887 Definition A organic heteropentacyclic compound that is 1,2,8,13-tetrahydro-3aH-benzo[b][1,3]oxazolo[3,2-f]phenanthridine which carries oxo groups at positions 2, 8 and 13, methyl group at position 5, hydroxy groups at positions 7 and 12, and a (2R)-butan-2-yl group at position 1. It is a mixture of epimers at the hemiaminal carbon (position 3a). Stars This entity has been manually annotated by the ChEBI Team. Supplier Information Download Molfile XML SDF Find compounds which contain this structure Find compounds which resemble this structure Take structure to the Advanced Search Formula C24H21NO6 Net Charge 0 Average Mass 419.428 Monoisotopic Mass 419.13689 InChI InChI=1S/C24H21NO6/c1-4-11(3)19-24(30)31-23-13-8-10(2)9-15(27)16(13)18-20(25(19)23)22(29)17-12(21(18)28)6-5-7-14(17)26/h5-9,11,19,23,26-27H,4H2,1-3H3/t11-,19-,23?/m0/s1 InChIKey AVMSKCRHMKXYOO-ZSISJILLSA-N SMILES C1=CC(=C2C(=C1)C(C3=C(C2=O)N4C(C5=C3C(=CC(=C5)C)O)(OC([C@@]4([C@H](CC)C)[H])=O)[H])=O)O Roles Classification Biological Role(s): bacterial metabolite Any prokaryotic metabolite produced during a metabolic reaction in bacteria. (via angucycline ) View more via ChEBI Ontology ChEBI Ontology Outgoing jadomycin A (CHEBI:81887) is a p-quinones (CHEBI:25830) jadomycin A (CHEBI:81887) is a jadomycin (CHEBI:48217) jadomycin A (CHEBI:81887) is a organic heteropentacyclic compound (CHEBI:38164) jadomycin A (CHEBI:81887) is a polyphenol (CHEBI:26195) Incoming jadomycin B (CHEBI:31738) has functional parent jadomycin A (CHEBI:81887) IUPAC Name (1S)-1-[(2S)-butan-2-yl]-7,12-dihydroxy-5-methyl-3aH-benzo[b][1,3]oxazolo[3,2-f]phenanthridine-2,8,13(1H)-trione Synonyms Sources jadomycin A KEGG COMPOUND jadomycin B aglycon KEGG COMPOUND jadomycin B aglycone ChEBI Manual Xrefs Databases C18680 KEGG COMPOUND CPD-12938 MetaCyc View more database links Registry Number Type Source 10732142 Reaxys Registry Number Reaxys Citations Types Sources 15070349 PubMed citation Europe PMC 15776503 PubMed citation Europe PMC 16468745 PubMed citation Europe PMC 23177193 PubMed citation Europe PMC 23670961 PubMed citation Europe PMC 24112541 PubMed citation Europe PMC Last Modified 05 November 2018