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CHEBI:223811 - Rhodirubin A

ChEBI IDCHEBI:223811
ChEBI NameRhodirubin A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC42H55NO16
Net Charge0
Average Mass829.893
Monoisotopic Mass829.35208
SMILESCC[C@@]1(O)C[C@H](O[C@H]2C[C@@H](N(C)C)[C@H](O[C@@H]3C[C@H](O)[C@H](O[C@H]4CC[C@H](O)[C@@H](C)O4)[C@H](C)O3)[C@@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)ccc(O)c2C3=O)[C@H]1C(=O)OC
InChIInChI=1S/C42H55NO16/c1-8-42(52)16-27(31-20(35(42)41(51)53-7)13-21-32(37(31)49)38(50)34-25(46)10-9-24(45)33(34)36(21)48)57-29-14-22(43(5)6)39(18(3)55-29)59-30-15-26(47)40(19(4)56-30)58-28-12-11-23(44)17(2)54-28/h9-10,13,17-19,22-23,26-30,35,39-40,44-47,49,52H,8,11-12,14-16H2,1-7H3/t17-,18-,19+,22-,23+,26+,27+,28+,29+,30-,35+,39-,40-,42-/m1/s1
InChIKeyWGXOAYYFWFRVSV-DUFCRWRKSA-N
Species of MetaboliteComponentSourceComments
Streptomyces (ncbitaxon:1883) - PubMed (893230)
Roles Classification
Biological Role:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
ChEBI Ontology
Outgoing Relation(s)
Rhodirubin A (CHEBI:223811) is a anthracycline (CHEBI:48120)
IUPAC Name 
methyl (1R,2R,4S)-4-[(2R,4R,5S,6R)-4-(dimethylamino)-5-[(2R,4S,5S,6S)-4-hydroxy-5-[(2S,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
Manual XrefsDatabases
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