{"id":32979,"npaid":"NPA032979","original_name":"Streptosactin","mol_formula":"C47H72N20O19S2","mol_weight":"1285.3480","exact_mass":"1284.4724","inchikey":"XCCBWDZIVGIZHM-MLJYCRHWSA-N","smiles":"C[C@H](NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@H]1CSC(CO)(C(=O)N[C@@H](CC2=CN=C[NH]2)C(=O)N[C@@H](CO)C(=O)NC2CSC(C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)CNC(=O)CNC2=O)NC(=O)[C@@H]2CCCN2C(=O)CNC1=O","cluster_id":9516,"node_id":6370,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C47H72N20O19S2/c1-20(58-35(76)22(48)9-30(49)71)34(75)60-25(14-68)39(80)63-28-17-88-47(18-70,66-41(82)29-5-3-7-67(29)33(74)13-56-37(28)78)45(86)64-24(8-21-10-52-19-57-21)38(79)61-26(15-69)40(81)62-27-16-87-43(65-32(73)12-54-31(72)11-55-36(27)77)42(83)59-23(44(84)85)4-2-6-53-46(50)51/h10,19-20,22-29,43,68-70H,2-9,11-18,48H2,1H3,(H2,49,71)(H,52,57)(H,54,72)(H,55,77)(H,56,78)(H,58,76)(H,59,83)(H,60,75)(H,61,79)(H,62,81)(H,63,80)(H,64,86)(H,65,73)(H,66,82)(H,84,85)(H4,50,51,53)/t20-,22-,23-,24-,25-,26-,27?,28-,29-,43?,47?/m0/s1","m_plus_h":"1285.4797","m_plus_na":"1307.4616","origin_reference":{"doi":"10.1021/jacs.0c05546","pmid":32845143,"authors":"Bushin, Leah B; Covington, Brett C; Rued, Britta E; Federle, Michael J; Seyedsayamdost, Mohammad R","title":"Discovery and Biosynthesis of Streptosactin, a Sactipeptide with an Alternative Topology Encoded by Commensal Bacteria in the Human Microbiome.","journal":"Journal of the American Chemical Society","year":2020,"volume":"142","issue":"38","pages":"16265-16275"},"origin_organism":{"id":4721,"type":"Bacterium","genus":"Streptococcus","species":"thermophilus","taxon":{"id":403,"name":"Streptococcus","rank":"genus","taxon_db":"lpsn","external_id":"517118","ncbi_id":1301,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":372,"name":"Firmicutes","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":1239},{"id":373,"name":"Bacilli","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":91061},{"id":393,"name":"Lactobacillales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":186826},{"id":401,"name":"Streptococcaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":1300}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/jacs.0c05546","structure_smiles":"C[C@H](NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@H]1CSC(CO)(C(=O)N[C@@H](CC2=CN=C[NH]2)C(=O)N[C@@H](CO)C(=O)NC2CSC(C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)CNC(=O)CNC2=O)NC(=O)[C@@H]2CCCN2C(=O)CNC1=O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[],"classyfire":null}