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CHEBI:66512 - somocystinamide A
| Formula | C42H70N4O4S2 |
| Net Charge | 0 |
| Average Mass | 759.180 |
| Monoisotopic Mass | 758.48385 |
| SMILES | C=CC/C=C/N(C)C(=O)CCCCCCCC/C=C/[C@H](CSSC[C@@H](/C=C/CCCCCCCCC(=O)N(C)/C=C/CC=C)NC(C)=O)NC(C)=O |
| InChI | InChI=1S/C42H70N4O4S2/c1-7-9-27-33-45(5)41(49)31-25-21-17-13-11-15-19-23-29-39(43-37(3)47)35-51-52-36-40(44-38(4)48)30-24-20-16-12-14-18-22-26-32-42(50)46(6)34-28-10-8-2/h7-8,23-24,27-30,33-34,39-40H,1-2,9-22,25-26,31-32,35-36H2,3-6H3,(H,43,47)(H,44,48)/b29-23+,30-24+,33-27+,34-28+/t39-,40-/m1/s1 |
| InChIKey | UJORQZOJHPJQER-OVAGAFHPSA-N |
| Species of Metabolite | Component | Source | Comments |
|---|---|---|---|
| Schizothrix (ncbitaxon:240294) | - | PubMed (11922791) | Mixed assemblage of marine cyanobacteria with Lyngbya majuscula |
| Lyngbya majuscula (ncbitaxon:158786) | - | PubMed (11922791) | Mixed assemblage of marine cyanobacteria with Schizothrix sp |
| Roles Classification |
|---|
| Biological Role: | 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) |
| somocystinamide A (CHEBI:66512) has role antineoplastic agent (CHEBI:35610) |
| somocystinamide A (CHEBI:66512) has role metabolite (CHEBI:25212) |
| somocystinamide A (CHEBI:66512) is a acetamides (CHEBI:22160) |
| somocystinamide A (CHEBI:66512) is a organic disulfide (CHEBI:35489) |
| somocystinamide A (CHEBI:66512) is a secondary carboxamide (CHEBI:140325) |
| somocystinamide A (CHEBI:66512) is a tertiary carboxamide (CHEBI:140326) |
| IUPAC Name |
|---|
| (10E,12R,10'E,12'R)-13,13'-disulfanediylbis{12-(acetylamino)-N-methyl-N-[(1E)-penta-1,4-dien-1-yl]tridec-10-enamide} |
| Manual Xrefs | Databases |
|---|---|
| US2010266675 | Patent |
| WO2008144747 | Patent |
| Registry Numbers | Sources |
|---|---|
| Reaxys:9110233 | Reaxys |
| Citations |
|---|