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CHEBI:79176 - aclacinomycin S
| Formula | C36H45NO13 |
| Net Charge | 0 |
| Average Mass | 699.750 |
| Monoisotopic Mass | 699.28909 |
| SMILES | CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N(C)C)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@H](C)O3)[C@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)[C@H]1C(=O)OC |
| 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 |
| Roles Classification |
|---|
| Biological Roles: | 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. metabolite Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites. |
| Application: | antineoplastic agent A substance that inhibits or prevents the proliferation of neoplasms. |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| aclacinomycin S (CHEBI:79176) has functional parent aklavinone (CHEBI:31181) |
| aclacinomycin S (CHEBI:79176) has role antimicrobial agent (CHEBI:33281) |
| aclacinomycin S (CHEBI:79176) has role antineoplastic agent (CHEBI:35610) |
| aclacinomycin S (CHEBI:79176) has role bacterial metabolite (CHEBI:76969) |
| aclacinomycin S (CHEBI:79176) is a aminoglycoside (CHEBI:47779) |
| aclacinomycin S (CHEBI:79176) is a anthracycline (CHEBI:48120) |
| aclacinomycin S (CHEBI:79176) is a disaccharide derivative (CHEBI:63353) |
| aclacinomycin S (CHEBI:79176) is a methyl ester (CHEBI:25248) |
| aclacinomycin S (CHEBI:79176) is a phenols (CHEBI:33853) |
| aclacinomycin S (CHEBI:79176) is a polyketide (CHEBI:26188) |
| aclacinomycin S (CHEBI:79176) is a tetracenequinones (CHEBI:51286) |
| aclacinomycin S (CHEBI:79176) is tautomer of aclacinomycin S zwitterion (CHEBI:78303) |
| Incoming Relation(s) |
| aclacinomycin S zwitterion (CHEBI:78303) is tautomer of aclacinomycin S (CHEBI:79176) |
| IUPAC Name |
|---|
| methyl (1R,2R,4S)-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-4-{[2,3,6-trideoxy-4-O-(2,6-dideoxy-α-L-lyxo-hexopyranosyl)-3-(dimethylamino)-α-L-lyxo-hexopyranosyl]oxy}-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate |
| Synonyms | Source |
|---|---|
| Antibiotic MA 144S1 | ChemIDplus |
| L-2-Deoxyfucosyl-L-rhodosaminyl-aklavinone | KEGG COMPOUND |
| MA 144 S1 | ChemIDplus |
| MA144 S1 | ChemIDplus |
| Registry Numbers | Sources |
|---|---|
| Reaxys:8605426 | Reaxys |
| CAS:64431-69-2 | ChemIDplus |
| Citations |
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