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CHEBI:78303 - aclacinomycin S zwitterion

ChEBI IDCHEBI:78303
ChEBI Nameaclacinomycin S zwitterion
Stars
DefinitionA zwitterion obtained by transfer of a proton from the 5-hydroxy to the tertiary amino group of aclacinomycin S. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.).
Last Modified14 July 2014
SubmitterKAX
DownloadsMolfile
FormulaC36H45NO13
Net Charge0
Average Mass699.750
Monoisotopic Mass699.28909
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](C)O3)[C@H](C)O2)c2c(cc3c(c2[O-])C(=O)c2c(O)cccc2C3=O)[C@H]1C(=O)OC
InChIInChI=1S/C36H45NO13/c1-7-36(45)14-23(49-24-12-20(37(4)5)34(16(3)48-24)50-25-13-22(39)30(40)15(2)47-25)27-18(29(36)35(44)46-6)11-19-28(33(27)43)32(42)26-17(31(19)41)9-8-10-21(26)38/h8-11,15-16,20,22-25,29-30,34,38-40,43,45H,7,12-14H2,1-6H3/t15-,16-,20-,22-,23-,24-,25-,29-,30+,34+,36+/m0/s1
InChIKeyDNZPQXXGAMXDHH-FCNQEGBTSA-N
Roles Classification
Biological Roles:
bacterial metabolite  Any prokaryotic metabolite produced during a metabolic reaction in bacteria.
antimicrobial agent  A substance that kills or slows the growth of microorganisms, including bacteria, viruses, fungi and protozoans.
Application:
antineoplastic agent  A substance that inhibits or prevents the proliferation of neoplasms.
ChEBI Ontology
Outgoing Relation(s)
aclacinomycin S zwitterion (CHEBI:78303) has role antimicrobial agent (CHEBI:33281)
aclacinomycin S zwitterion (CHEBI:78303) has role antineoplastic agent (CHEBI:35610)
aclacinomycin S zwitterion (CHEBI:78303) has role bacterial metabolite (CHEBI:76969)
aclacinomycin S zwitterion (CHEBI:78303) is a zwitterion (CHEBI:27369)
aclacinomycin S zwitterion (CHEBI:78303) is tautomer of aclacinomycin S (CHEBI:79176)
Incoming Relation(s)
aclacinomycin S (CHEBI:79176) is tautomer of aclacinomycin S zwitterion (CHEBI:78303)
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-α-L-lyxo-hexopyranosyl)-3-(dimethylazaniumyl)-α-L-lyxo-hexopyranosyl]oxy}-1,2,3,4,6,11-hexahydrotetracen-5-olate
UniProt Name  Source
aclacinomycin SUniProt
Manual XrefsDatabases
CPD-15765MetaCyc
Citations