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CHEBI:42053 - nemorubicin
| Formula | C32H37NO13 |
| Net Charge | 0 |
| Average Mass | 643.642 |
| Monoisotopic Mass | 643.22649 |
| SMILES | COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N2CCO[C@H](OC)C2)[C@H](O)[C@H](C)O1 |
| InChI | InChI=1S/C32H37NO13/c1-14-27(36)17(33-7-8-44-22(12-33)43-3)9-21(45-14)46-19-11-32(41,20(35)13-34)10-16-24(19)31(40)26-25(29(16)38)28(37)15-5-4-6-18(42-2)23(15)30(26)39/h4-6,14,17,19,21-22,27,34,36,38,40-41H,7-13H2,1-3H3/t14-,17-,19-,21-,22-,27+,32-/m0/s1 |
| InChIKey | CTMCWCONSULRHO-UHQPFXKFSA-N |
| Roles Classification |
|---|
| Biological Roles: | 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. metabolite Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites. |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| nemorubicin (CHEBI:42053) has functional parent doxorubicin (CHEBI:28748) |
| nemorubicin (CHEBI:42053) is a anthracycline antibiotic (CHEBI:49322) |
| nemorubicin (CHEBI:42053) is a morpholines (CHEBI:38785) |
| nemorubicin (CHEBI:42053) is a primary α-hydroxy ketone (CHEBI:139590) |
| nemorubicin (CHEBI:42053) is a tertiary α-hydroxy ketone (CHEBI:139592) |
| IUPAC Name |
|---|
| (1S,3S)-3,5,12-trihydroxy-3-(hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 2,3,6-trideoxy-3-[(2S)-2-methoxymorpholin-4-yl]-α-L-lyxo-hexopyranoside |
| Synonyms | Source |
|---|---|
| (1S,3S)-3-Glycoloyl-1,2,3,4,6,11-hexahydro-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1-naphthacenyl 2,3,6-trideoxy-3-((S)-2-methoxymorpholino)-alpha-L-lyxo-hexopyranoside | ChemIDplus |
| 3'-deamino-3'-(2-methoxymorpholin-4-yl)doxorubicin | ChEBI |
| 3'-DESAMINO-3'-(2-METHOXY-4-MORPHOLINYL)-DOXORUBICIN | PDBeChem |
| Methoxymorpholino-doxorubicin | ChemIDplus |
| Methoxymorpholinyl doxorubicin | ChEBI |
| Manual Xrefs | Databases |
|---|---|
| DMM | PDBeChem |
| Registry Numbers | Sources |
|---|---|
| CAS:108852-90-0 | ChemIDplus |