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CHEBI:77979 - aclacinomycin T zwitterion

ChEBI IDCHEBI:77979
ChEBI Nameaclacinomycin T zwitterion
Stars
DefinitionA zwitterion obtained by transfer of a proton from the 5-hydroxy to the tertiary amino group of aclacinomycin T. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.).
Last Modified9 June 2014
SubmitterKAX
DownloadsMolfile
FormulaC30H35NO10
Net Charge0
Average Mass569.607
Monoisotopic Mass569.22610
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]1C(=O)OC
InChIInChI=1S/C30H35NO10/c1-6-30(38)12-19(41-20-11-17(31(3)4)25(33)13(2)40-20)22-15(24(30)29(37)39-5)10-16-23(28(22)36)27(35)21-14(26(16)34)8-7-9-18(21)32/h7-10,13,17,19-20,24-25,32-33,36,38H,6,11-12H2,1-5H3/t13-,17-,19-,20-,24-,25+,30+/m0/s1
InChIKeyLJZPVWKMAYDYAS-QKKPTTNWSA-N
Roles Classification
Biological Role:
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 T zwitterion (CHEBI:77979) has role antimicrobial agent (CHEBI:33281)
aclacinomycin T zwitterion (CHEBI:77979) has role antineoplastic agent (CHEBI:35610)
aclacinomycin T zwitterion (CHEBI:77979) is a zwitterion (CHEBI:27369)
aclacinomycin T zwitterion (CHEBI:77979) is conjugate base of aclacinomycin T(1+) (CHEBI:74755)
aclacinomycin T zwitterion (CHEBI:77979) is tautomer of aclacinomycin T (CHEBI:74351)
Incoming Relation(s)
aclacinomycin T(1+) (CHEBI:74755) is conjugate acid of aclacinomycin T zwitterion (CHEBI:77979)
aclacinomycin T (CHEBI:74351) is tautomer of aclacinomycin T zwitterion (CHEBI:77979)
IUPAC Name 
(1R,2R,4S)-2-ethyl-2,7-dihydroxy-1-(methoxycarbonyl)-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
aclacinomycin TUniProt