CHEBI:78303 - aclacinomycin S zwitterion

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name aclacinomycin S zwitterion
ChEBI ID CHEBI:78303
Definition A 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.).
Stars This entity has been manually annotated by the ChEBI Team.
Submitter KAX
Supplier Information
Download Molfile XML SDF
Formula C36H45NO13
Net Charge 0
Average Mass 699.74140
Monoisotopic Mass 699.28909
InChI InChI=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
InChIKey DNZPQXXGAMXDHH-FCNQEGBTSA-N
SMILES CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O[C@H]3C[C@H](O)[C@H](O)[C@H](C)O3)[C@H](C)O2)[NH+](C)C)c2c([O-])c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(=O)OC
Roles Classification
Biological Role(s): antimicrobial agent
A substance that kills or slows the growth of microorganisms, including bacteria, viruses, fungi and protozoans.
bacterial metabolite
Any prokaryotic metabolite produced during a metabolic reaction in bacteria.
Application(s): antineoplastic agent
A substance that inhibits or prevents the proliferation of neoplasms.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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 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
Synonym Source
aclacinomycin S UniProt
Manual Xref Database
CPD-15765 MetaCyc
View more database links
Citation Waiting for Citations Type Source
15078101 PubMed citation SUBMITTER
Last Modified
14 July 2014