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CHEBI:223806 - Rhodirubin B

ChEBI IDCHEBI:223806
ChEBI NameRhodirubin B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC42H55NO15
Net Charge0
Average Mass813.894
Monoisotopic Mass813.35717
SMILESCC[C@@]1(O)C[C@H](O[C@@H]2C[C@@H](N(C)C)[C@@H](O[C@H]3CC[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/C42H55NO15/c1-8-42(51)17-28(32-21(36(42)41(50)52-7)15-22-33(38(32)48)39(49)35-26(46)10-9-25(45)34(35)37(22)47)57-31-16-23(43(5)6)40(20(4)55-31)58-30-14-12-27(19(3)54-30)56-29-13-11-24(44)18(2)53-29/h9-10,15,18-20,23-24,27-31,36,40,44-46,48,51H,8,11-14,16-17H2,1-7H3/t18-,19-,20-,23-,24+,27+,28+,29+,30+,31-,36+,40+,42-/m1/s1
InChIKeyVGXIKBCXEHBHIQ-BSHFYPJPSA-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 B (CHEBI:223806) is a anthracycline (CHEBI:48120)
IUPAC Name 
methyl (1R,2R,4S)-4-[(2S,4R,5R,6R)-4-(dimethylamino)-5-[(2S,5S,6R)-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
78443136ChemSpider