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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: | 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. 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 |
|---|---|
| L-2-Deoxyfucosyl-L-rhodosaminyl-aklavinone | KEGG COMPOUND |
| MA 144 S1 | ChemIDplus |
| MA144 S1 | ChemIDplus |
| Antibiotic MA 144S1 | ChemIDplus |
| Registry Numbers | Sources |
|---|---|
| Reaxys:8605426 | Reaxys |
| CAS:64431-69-2 | ChemIDplus |
| Citations |
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