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CHEBI:74353 - aclacinomycin A(1+)

ChEBI IDCHEBI:74353
ChEBI Nameaclacinomycin A(1+)
Stars
DefinitionAn anthracycline cation that is the conjugate acid of aclacinomycin A, obtained by protonation of the tertiary amino group.
Last Modified9 June 2014
SubmitterKAX
DownloadsMolfile
FormulaC42H54NO15
Net Charge+1
Average Mass812.886
Monoisotopic Mass812.34880
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]4CCC(=O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)[C@H]1C(=O)OC
InChIInChI=1S/C42H53NO15/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/h9-11,14,18-20,24,27-31,35,39-40,45-46,49,51H,8,12-13,15-17H2,1-7H3/p+1/t18-,19-,20-,24-,27-,28-,29-,30-,31-,35-,39+,40+,42+/m0/s1
InChIKeyUSZYSDMBJDPRIF-SVEJIMAYSA-O
ChEBI Ontology
Outgoing Relation(s)
aclacinomycin A(1+) (CHEBI:74353) is a anthracycline cation (CHEBI:64678)
aclacinomycin A(1+) (CHEBI:74353) is conjugate acid of aclacinomycin A (CHEBI:74619)
aclacinomycin A(1+) (CHEBI:74353) is conjugate acid of aclacinomycin A zwitterion (CHEBI:77980)
Incoming Relation(s)
aclacinomycin A (CHEBI:74619) is conjugate base of aclacinomycin A(1+) (CHEBI:74353)
aclacinomycin A zwitterion (CHEBI:77980) is conjugate base of aclacinomycin A(1+) (CHEBI:74353)
IUPAC Name 
(1S,3R,4R)-3-ethyl-3,10,12-trihydroxy-4-(methoxycarbonyl)-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 2,3,6-trideoxy-4-O-{2,6-dideoxy-4-O-[(2R,6S)-6-methyl-5-oxotetrahydro-2H-pyran-2-yl]-α-L-lyxo-hexopyranosyl}-3-(dimethylazaniumyl)-α-L-lyxo-hexopyranoside
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CPD-12960MetaCyc
Citations