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CHEBI:219915 - Urdamycin E

ChEBI IDCHEBI:219915
ChEBI NameUrdamycin E
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SubmitterMetaboLights
DownloadsMolfile
FormulaC44H58O17S
Net Charge0
Average Mass890.998
Monoisotopic Mass890.33947
SMILESCSC1=CC2=C(C(=O)c3ccc([C@H]4C[C@@H](O[C@H]5CC[C@H](O[C@H]6C[C@@H](O)[C@H](O)[C@@H](C)O6)[C@H](C)O5)[C@H](O)[C@@H](C)O4)c(O)c3C2=O)[C@@]2(O[C@H]3CC[C@H](O)[C@H](C)O3)C(=O)C[C@](C)(O)C[C@@]12O
InChIInChI=1S/C44H58O17S/c1-18-25(45)9-11-33(56-18)61-44-30(47)16-42(5,53)17-43(44,54)31(62-6)13-24-36(44)41(52)23-8-7-22(39(50)35(23)40(24)51)28-15-29(38(49)21(4)55-28)60-32-12-10-27(19(2)57-32)59-34-14-26(46)37(48)20(3)58-34/h7-8,13,18-21,25-29,32-34,37-38,45-46,48-50,53-54H,9-12,14-17H2,1-6H3/t18-,19-,20+,21+,25-,26+,27-,28+,29+,32-,33-,34-,37+,38+,42-,43+,44-/m0/s1
InChIKeyWDNBUGBJVRAIKE-JGRVRNPESA-N
Species of MetaboliteComponentSourceComments
Streptomyces fradiae (ncbitaxon:1906) - PubMed (3583915)
ChEBI Ontology
Outgoing Relation(s)
Urdamycin E (CHEBI:219915) is a anthraquinone (CHEBI:22580)
Urdamycin E (CHEBI:219915) is a glycoside (CHEBI:24400)
IUPAC Name 
(3R,4aS,12bS)-9-[(2R,4R,5R,6R)-4-[(2S,5S,6S)-5-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]-3,4a,8-trihydroxy-12b-[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-3-methyl-5-methylsulanyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
Manual XrefsDatabases
153309ChemSpider