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CHEBI:226205 - JBIR-116

ChEBI IDCHEBI:226205
ChEBI NameJBIR-116
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC37H46O15
Net Charge0
Average Mass730.760
Monoisotopic Mass730.28367
SMILESCC1CC(=O)C2(O)C3=C(C=CC2(O[C@@H]2C[C@@H](O)[C@@H](O[C@@H]4C[C@@H](O)[C@@H](O)[C@@H](C)O4)[C@@H](C)O2)C1)C(=O)c1c(ccc([C@H]2C[C@@H](O)[C@H](O)[C@@H](C)O2)c1O)C3=O
InChIInChI=1S/C37H46O15/c1-14-9-25(41)37(47)29-20(33(45)28-19(34(29)46)6-5-18(32(28)44)24-10-21(38)30(42)15(2)48-24)7-8-36(37,13-14)52-27-12-23(40)35(17(4)50-27)51-26-11-22(39)31(43)16(3)49-26/h5-8,14-17,21-24,26-27,30-31,35,38-40,42-44,47H,9-13H2,1-4H3/t14?,15-,16-,17-,21-,22-,23-,24-,26-,27-,30-,31+,35+,36?,37?/m1/s1
InChIKeyXMOSLHKCOPTYEM-XJXTYVPESA-N
Species of MetaboliteComponentSourceComments
Streptomyces (ncbitaxon:1883) - PubMed (21326253)
ChEBI Ontology
Outgoing Relation(s)
JBIR-116 (CHEBI:226205) is a anthraquinone (CHEBI:22580)
JBIR-116 (CHEBI:226205) 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-hydroxy-6-methyloxan-2-yl]oxy-8,12b-dihydroxy-3-methyl-3,4-dihydro-2H-benzo[a]anthracene-1,7,12-trione
Manual XrefsDatabases
78445640ChemSpider