{"id":28355,"npaid":"NPA028355","original_name":"Totopensamide C","mol_formula":"C52H84ClN7O22S","mol_weight":"1226.7910","exact_mass":"1225.5079","inchikey":"SLDMXMFVHHHMOO-WMEDMEPBSA-N","smiles":"CC[C@H](C)[C@@H]1NC(=O)[C@@H](C2=CC(OS(=O)(=O)O)=C(C)C(O)=C2Cl)NC(=O)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](NC(=O)CC(=O)C(C)CC(C)CC(C)C(O)C(C)C(OC2O[C@H](CO)[C@@H](OC)[C@H](O)[C@H]2O)C(C)O)[C@@H](C)O)[C@@H](C)NC(=O)CNC1=O","cluster_id":4416,"node_id":3244,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C52H84ClN7O22S/c1-13-21(3)37-48(72)54-18-35(66)55-26(8)38(49(73)60-40(51(75)58-37)30-16-32(82-83(76,77)78)24(6)42(68)36(30)53)59-47(71)27(9)56-50(74)39(28(10)62)57-34(65)17-31(64)22(4)14-20(2)15-23(5)41(67)25(7)45(29(11)63)81-52-44(70)43(69)46(79-12)33(19-61)80-52/h16,20-23,25-29,33,37-41,43-46,52,61-63,67-70H,13-15,17-19H2,1-12H3,(H,54,72)(H,55,66)(H,56,74)(H,57,65)(H,58,75)(H,59,71)(H,60,73)(H,76,77,78)/t20?,21-,22?,23?,25?,26+,27-,28+,29?,33+,37-,38+,39+,40+,41?,43+,44+,45?,46+,52?/m0/s1","m_plus_h":"1226.5152","m_plus_na":"1248.4971","origin_reference":{"doi":"10.1021/acs.orglett.7b02878","pmid":29019409,"authors":"Chen R; Zhang Q; Tan B; Zheng L; Li H; Zhu Y; Zhang C","title":"Genome Mining and Activation of a Silent PKS/NRPS Gene Cluster Direct the Production of Totopotensamides.","journal":"Organic Letters","year":2017,"volume":"19","issue":"20","pages":"5697-5700"},"origin_organism":{"id":9864,"type":"Bacterium","genus":"Streptomyces","species":"pactum SCSIO 02999","taxon":{"id":283,"name":"Streptomyces","rank":"genus","taxon_db":"lpsn","external_id":"517119","ncbi_id":1883,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":203,"name":"Actinobacteria","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":201174},{"id":204,"name":"Actinobacteria","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":null},{"id":275,"name":"Streptomycetales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":85011},{"id":276,"name":"Streptomycetaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":2062}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/acs.orglett.7b02878","structure_smiles":"CC[C@H](C)[C@@H]1NC(=O)[C@@H](C2=CC(OS(=O)(=O)O)=C(C)C(O)=C2Cl)NC(=O)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](NC(=O)CC(=O)C(C)CC(C)CC(C)C(O)C(C)C(OC2O[C@H](CO)[C@@H](OC)[C@H](O)[C@H]2O)C(C)O)[C@@H](C)O)[C@@H](C)NC(=O)CNC1=O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0001807"},{"external_db_name":"npmrd","external_db_code":"NP0017081"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000265","name":"Carboxylic acids and derivatives","chemont_id":"CHEMONTID:0000265","description":"Compounds containing a carboxylic acid group with the formula -C(=O)OH or a derivative thereof."},"smiles":"CC[C@H](C)[C@@H]1N=C(O)[C@H](N=C(O)[C@H](N=C(O)[C@H](C)N=C(O)[C@H](N=C(O)CC(=O)C(C)CC(C)CC(C)C(O)C(C)C(OC2O[C@H](CO)[C@@H](OC)[C@H](O)[C@H]2O)C(C)O)[C@@H](C)O)[C@@H](C)N=C(O)CN=C1O)c1cc(OS(O)(=O)=O)c(C)c(O)c1Cl","kingdom":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000000","name":"Organic compounds","chemont_id":"CHEMONTID:0000000","description":"Compounds that contain at least one carbon atom, excluding isocyanide/cyanide and their non-hydrocarbyl derivatives, thiophosgene, carbon diselenide, carbon monosulfide, carbon disulfide, carbon subsulfide, carbon monoxide, carbon dioxide, Carbon suboxide, and dicarbon monoxide."},"inchikey":"InChIKey=SLDMXMFVHHHMOO-WMEDMEPBSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000013","name":"Amino acids, peptides, and analogues","chemont_id":"CHEMONTID:0000013","description":"Organic compounds containing an amino acid or a peptide backbone, or derivatives thereof."},"ancestors":["1-hydroxy-4-unsubstituted benzenoids","Acetals","Alcohols and polyols","Alkyl glycosides","Amino acids, peptides, and analogues","Aryl chlorides","Aryl halides","Arylsulfates","Azacyclic compounds","Benzene and substituted derivatives","Benzenoids","Beta-hydroxy ketones","Carbohydrates and carbohydrate conjugates","Carbonyl compounds","Carboximidic acids","Carboximidic acids and derivatives","Carboxylic acids and derivatives","Chemical entities","Chlorobenzenes","Chlorophenols","Cresols","Cyclic carboximidic acids","Cyclic peptides","Dialkyl ethers","Ethers","Fatty Acyls","Fatty acyl glycosides","Fatty acyl glycosides of mono- and disaccharides","Glycosyl compounds","Halobenzenes","Halophenols","Hydrocarbon derivatives","Ketones","Lipids and lipid-like molecules","Monosaccharides","O-chlorophenols","O-glycosyl compounds","Organic 1,3-dipolar compounds","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organic sulfuric acids and derivatives","Organochlorides","Organohalogen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Ortho cresols","Oxacyclic compounds","Oxanes","Peptides","Phenols","Phenoxy compounds","Phenylsulfates","Polyols","Primary alcohols","Propargyl-type 1,3-dipolar organic compounds","Secondary alcohols","Sulfuric acid esters","Sulfuric acid monoesters","Toluenes"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000264","name":"Organic acids and derivatives","chemont_id":"CHEMONTID:0000264","description":"Compounds an organic acid or a derivative thereof."},"description":"This compound belongs to the class of organic compounds known as cyclic peptides. 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group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001099","name":"Chlorobenzenes","chemont_id":"CHEMONTID:0001099","description":"Compounds containing one or more chlorine atoms attached to a benzene moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004647","name":"1-hydroxy-4-unsubstituted benzenoids","chemont_id":"CHEMONTID:0004647","description":"Phenols that are unsubstituted at the 4-position."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001185","name":"Sulfuric acid monoesters","chemont_id":"CHEMONTID:0001185","description":"Organic compounds containing the sulfuric acid monoester functional group, with the generic structure ROS(O)(=O)=O, (R=organyl group)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002012","name":"Oxanes","chemont_id":"CHEMONTID:0002012","description":"Compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon 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They contain at least one carbon atom and heteroatom."}],"molecular_framework":"Aromatic heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["glycoside (CHEBI:24400)","O-acyl carbohydrate (CHEBI:52782)","lipid (CHEBI:18059)","aryl sulfate (CHEBI:37919)","benzenes (CHEBI:22712)","hydroxytoluene (CHEBI:24751)","monochlorophenol (CHEBI:38857)","toluenes (CHEBI:27024)","organochlorine compound (CHEBI:36683)","phenols (CHEBI:33853)","sulfuric ester (CHEBI:26819)","oxanes (CHEBI:46942)","monosaccharide (CHEBI:35381)","beta-hydroxy ketone (CHEBI:55380)","carboximidic acid (CHEBI:48378)","secondary alcohol (CHEBI:35681)","dipolar compound (CHEBI:51151)","polyol (CHEBI:26191)","oxacycle (CHEBI:38104)","ether (CHEBI:25698)","organonitrogen heterocyclic compound (CHEBI:38101)","acetal (CHEBI:59769)","primary alcohol (CHEBI:15734)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organonitrogen compound (CHEBI:35352)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","cyclic peptide (CHEBI:23449)","chemical entity (CHEBI:24431)","organooxygen compound (CHEBI:36963)","fatty acid derivative (CHEBI:61697)","sulfuric acid derivative (CHEBI:37826)","oxygen molecular entity (CHEBI:25806)","carbohydrates and carbohydrate derivatives (CHEBI:78616)","benzenoid aromatic compound (CHEBI:33836)","methoxybenzene (CHEBI:51683)","halophenol (CHEBI:38856)","chlorophenol (CHEBI:23150)","organohalogen compound (CHEBI:36684)","organic heterocyclic compound (CHEBI:24532)","carbonyl compound (CHEBI:36586)","ketone (CHEBI:17087)","haloarene (CHEBI:50887)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","nitrogen molecular entity (CHEBI:51143)","amino acid (CHEBI:33709)","peptide (CHEBI:16670)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Fatty acyl glycosides of mono- and disaccharides (FA1301)","Fatty acyl glycosides (FA13)","Fatty Acyls (FA)"]},"npclassifier":{"isglycoside":true,"class_results":["Cyclic peptides"],"pathway_results":["Amino acids and Peptides","Polyketides"],"superclass_results":["Oligopeptides"]}}