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CHEBI:77991 - aclacinomycin N zwitterion

ChEBI IDCHEBI:77991
ChEBI Nameaclacinomycin N zwitterion
Stars
DefinitionA zwitterion obtained by transfer of a proton from the 5-hydroxy to the tertiary amino group of aclacinomycin N. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.).
Last Modified16 June 2014
SubmitterKAX
DownloadsMolfile
FormulaC42H55NO15
Net Charge0
Average Mass813.894
Monoisotopic Mass813.35717
SMILESCC[C@@]1(O)C[C@H](O[C@H]2C[C@H]([NH+](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(c2[O-])C(=O)c2c(O)cccc2C3=O)[C@H]1C(=O)OC
InChIInChI=1S/C42H55NO15/c1-8-42(51)17-28(33-22(35(42)41(50)52-7)14-23-34(38(33)49)37(48)32-21(36(23)47)10-9-11-26(32)45)56-30-15-24(43(5)6)39(19(3)54-30)58-31-16-27(46)40(20(4)55-31)57-29-13-12-25(44)18(2)53-29/h9-11,14,18-20,24-25,27-31,35,39-40,44-46,49,51H,8,12-13,15-17H2,1-7H3/t18-,19-,20-,24-,25-,27-,28-,29-,30-,31-,35-,39+,40+,42+/m0/s1
InChIKeyCPUWOKRFRYWIHK-BPPBZOKFSA-N
ChEBI Ontology
Outgoing Relation(s)
aclacinomycin N zwitterion (CHEBI:77991) is a zwitterion (CHEBI:27369)
aclacinomycin N zwitterion (CHEBI:77991) is conjugate base of aclacinomycin N(1+) (CHEBI:74924)
aclacinomycin N zwitterion (CHEBI:77991) is tautomer of aclacinomycin N (CHEBI:75091)
Incoming Relation(s)
aclacinomycin N(1+) (CHEBI:74924) is conjugate acid of aclacinomycin N zwitterion (CHEBI:77991)
aclacinomycin N (CHEBI:75091) is tautomer of aclacinomycin N zwitterion (CHEBI:77991)
IUPAC Name 
(1R,2R,4S)-2-ethyl-2,7-dihydroxy-1-(methoxycarbonyl)-6,11-dioxo-4-{[2,3,6-trideoxy-4-O-{2,6-dideoxy-4-O-[(2S,5S,6S)-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]-α-L-lyxo-hexopyranosyl}-3-(dimethylammonio)-α-L-lyxo-hexopyranosyl]oxy}-1,2,3,4,6,11-hexahydrotetracen-5-olate
UniProt Name  Source
aclacinomycin NUniProt