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CHEBI:85430 - 11-deoxy-β-rhodomycin zwitterion

ChEBI IDCHEBI:85430
ChEBI Name11-deoxy-β-rhodomycin zwitterion
Stars
ASCII Name11-deoxy-beta-rhodomycin zwitterion
DefinitionA zwitterion obtained by transfer of a proton from the 5-hydroxy to the tertiary amino group of 11-deoxy-β-rhodomycin; major species at pH 7.3.
Last Modified29 May 2015
SubmitterKristian Axelsen
DownloadsMolfile
FormulaC28H33NO9
Net Charge0
Average Mass527.570
Monoisotopic Mass527.21553
SMILESCC[C@@]1(O)C[C@H](O[C@H]2C[C@H]([NH+](C)C)[C@H](O)[C@H](C)O2)c2c(cc3c(c2[O-])C(=O)c2c(O)cccc2C3=O)[C@H]1O
InChIInChI=1S/C28H33NO9/c1-5-28(36)11-18(38-19-10-16(29(3)4)23(31)12(2)37-19)21-15(27(28)35)9-14-22(26(21)34)25(33)20-13(24(14)32)7-6-8-17(20)30/h6-9,12,16,18-19,23,27,30-31,34-36H,5,10-11H2,1-4H3/t12-,16-,18-,19-,23+,27+,28+/m0/s1
InChIKeyIWALHFMBCZSCRZ-SONOWFOZSA-N
ChEBI Ontology
Outgoing Relation(s)
11-deoxy-β-rhodomycin zwitterion (CHEBI:85430) is a zwitterion (CHEBI:27369)
11-deoxy-β-rhodomycin zwitterion (CHEBI:85430) is tautomer of 11-deoxy-β-rhodomycin (CHEBI:85897)
Incoming Relation(s)
11-deoxy-β-rhodomycin (CHEBI:85897) is tautomer of 11-deoxy-β-rhodomycin zwitterion (CHEBI:85430)
IUPAC Name 
(1R,2R,4S)-2-ethyl-1,2,7-trihydroxy-6,11-dioxo-4-{[2,3,6-trideoxy-3-(dimethylazaniumyl)-α-L-lyxo-hexopyranosyl]oxy}-1,2,3,4,6,11-hexahydrotetracen-5-olate
UniProt Name  Source
10-decarboxymethylaclacinomycin TUniProt
Citations