CHEBI:217769 - JBIR-91

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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 JBIR-91
ChEBI ID CHEBI:217769
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C39H51NO14
Net Charge 0
Average Mass 757.830
Monoisotopic Mass 757.33096
InChI InChI=1S/C39H51NO14/c1-16-11-27(43)39(49)31-22(35(47)30-21(36(31)48)8-7-20(34(30)46)26-13-24(41)32(44)17(2)50-26)9-10-38(39,15-16)54-29-12-23(40(5)6)37(19(4)52-29)53-28-14-25(42)33(45)18(3)51-28/h7-10,16-19,23-26,28-29,32-33,37,41-42,44-46,49H,11-15H2,1-6H3/t16?,17-,18-,19-,23-,24-,25-,26-,28-,29-,32-,33+,37+,38?,39?/m1/s1
InChIKey OQFYDADTTCKOPC-WEIQQEEISA-N
SMILES O=C1C2=C(O)C(=CC=C2C(=O)C3=C1C=CC4(C3(O)C(=O)CC(C)C4)O[C@H]5O[C@@H]([C@H](O[C@H]6O[C@@H]([C@H](O)[C@@H](C6)O)C)[C@@H](C5)N(C)C)C)[C@@H]7O[C@@H]([C@@H](O)[C@@H](C7)O)C
Metabolite of Species Details
Streptomyces (NCBI:txid1883) See: PubMed
ChEBI Ontology
Outgoing JBIR-91 (CHEBI:217769) is a anthraquinone (CHEBI:22580)
JBIR-91 (CHEBI:217769) is a glycoside (CHEBI:24400)
IUPAC Name
9-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-4a-[(2R,4R,5R,6R)-5-[(2R,4R,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-8,12b-dihydroxy-3-methyl-3,4-dihydro-2H-benzo[a]anthracene-1,7,12-trione
Manual Xref Database
78445638 ChemSpider
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