{"id":16204,"npaid":"NPA016204","original_name":"Scytonemin A","mol_formula":"C71H106N12O21","mol_weight":"1463.6920","exact_mass":"1462.7595","inchikey":"BQKZAAFVKZMCPR-XLXWSZPNSA-N","smiles":"C[C@H]1CCN2[C@@H]1C(=O)N[C@@H]([C@@H](C(=O)N[C@@H](C(=O)NCC(=O)N3C[C@@H]([C@@H]([C@H]3C(=O)N4C[C@@H]([C@@H]([C@H]4C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)NCC(=O)N[C@@H](C2=O)[C@H](C(C)C)O)CC5=CC=CC=C5)CCO)CC(C)C)C)O)C)O)CO)O)C[C@H](CCCC(CC6=CC=CC=C6)O)OC(=O)[C@H](C)NC(=O)C","cluster_id":5554,"node_id":141,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C71H106N12O21/c1-36(2)27-49-65(97)75-47(24-26-84)64(96)77-50(29-44-19-14-11-15-20-44)62(94)72-31-54(90)80-56(60(92)37(3)4)69(101)81-25-23-38(5)57(81)66(98)76-48(30-46(104-71(103)41(8)74-42(9)86)22-16-21-45(87)28-43-17-12-10-13-18-43)61(93)68(100)79-51(35-85)63(95)73-32-55(91)82-33-52(88)40(7)59(82)70(102)83-34-53(89)39(6)58(83)67(99)78-49/h10-15,17-20,36-41,45-53,56-61,84-85,87-89,92-93H,16,21-35H2,1-9H3,(H,72,94)(H,73,95)(H,74,86)(H,75,97)(H,76,98)(H,77,96)(H,78,99)(H,79,100)(H,80,90)/t38-,39-,40-,41-,45?,46-,47-,48+,49+,50+,51+,52-,53-,56+,57-,58-,59-,60-,61-/m0/s1","m_plus_h":"1463.7668","m_plus_na":"1485.7487","origin_reference":{"doi":"10.1021/jo00241a033","pmid":null,"authors":"Gregory L. Helms, Richard E. Moore,* Walter P. Niemczura, and Gregory M. L. Patterson","title":"Scytonemin A, a Novel Calcium Antagonist from a Blue-Green Alga","journal":"Journal of Organic Chemistry","year":1988,"volume":null,"issue":"53","pages":"1298-1307"},"origin_organism":{"id":5090,"type":"Bacterium","genus":"Scytonema","species":"sp strain U-3-3","taxon":{"id":446,"name":"Scytonema","rank":"genus","taxon_db":"lpsn","external_id":"0","ncbi_id":1203,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":417,"name":"Cyanobacteria","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":1117},{"id":418,"name":"Cyanophyceae","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":null},{"id":419,"name":"Nostocales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":1161},{"id":444,"name":"Scytonemataceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":1182}]}},"syntheses":["10.1039/c5cc08324a"],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/jo00241a033","structure_smiles":"C[C@H]1CCN2[C@@H]1C(=O)N[C@@H]([C@@H](C(=O)N[C@@H](C(=O)NCC(=O)N3C[C@@H]([C@@H]([C@H]3C(=O)N4C[C@@H]([C@@H]([C@H]4C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)NCC(=O)N[C@@H](C2=O)[C@H](C(C)C)O)CC5=CC=CC=C5)CCO)CC(C)C)C)O)C)O)CO)O)C[C@H](CCCC(CC6=CC=CC=C6)O)OC(=O)[C@H](C)NC(=O)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"gnps","external_db_code":"CCMSLIB00000424913%3%Scytonemin&A"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000424914%3%Scytonemin&A"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001813","name":"Peptidomimetics","chemont_id":"CHEMONTID:0001813","description":"Compounds containing non-peptidic structural elements that is capable of mimicking or antagonizing the biological action(s) of a natural parent peptide."},"smiles":"CC(C)C[C@H]1NC(=O)[C@@H]2[C@@H](C)[C@@H](O)CN2C(=O)[C@@H]2[C@@H](C)[C@@H](O)CN2C(=O)CNC(=O)[C@@H](CO)NC(=O)[C@@H](O)[C@@H](C[C@H](CCCC(O)CC2=CC=CC=C2)OC(=O)[C@H](C)NC(C)=O)NC(=O)[C@@H]2[C@@H](C)CCN2C(=O)[C@H](NC(=O)CNC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@H](CCO)NC1=O)[C@@H](O)C(C)C","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=BQKZAAFVKZMCPR-XLXWSZPNSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002010","name":"Hybrid peptides","chemont_id":"CHEMONTID:0002010","description":"Compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond."},"ancestors":["Acetamides","Alanine and derivatives","Alcohols and polyols","Alpha amino acid esters","Alpha amino acids and derivatives","Amino acids and derivatives","Amino acids, peptides, and analogues","Azacyclic compounds","Benzene and substituted derivatives","Benzenoids","Beta amino acids and derivatives","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Hybrid peptides","Hydrocarbon derivatives","Lactams","Macrolactams","Monocarboxylic acids and derivatives","N-acyl-alpha amino acids and derivatives","Oligopeptides","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Peptides","Peptidomimetics","Phenylpropanoids and polyketides","Polyols","Primary alcohols","Pyrrolidines","Secondary alcohols","Secondary carboxylic acid amides","Tertiary carboxylic acid amides"],"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 hybrid peptides. 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They contain at least one carbon atom and heteroatom."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["oligopeptide (CHEBI:25676)","alpha-amino acid ester (CHEBI:46874)","N-acyl-amino acid (CHEBI:51569)","azamacrocycle (CHEBI:52898)","alanine derivative (CHEBI:22278)","organonitrogen compound (CHEBI:35352)","organooxygen compound (CHEBI:36963)","benzenes (CHEBI:22712)","carboxamide (CHEBI:37622)","pyrrolidines (CHEBI:38260)","acetamides (CHEBI:22160)","secondary alcohol (CHEBI:35681)","carboxylic ester (CHEBI:33308)","lactam (CHEBI:24995)","polyol (CHEBI:26191)","organonitrogen heterocyclic compound (CHEBI:38101)","carbonyl compound (CHEBI:36586)","organic oxide (CHEBI:25701)","primary alcohol (CHEBI:15734)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organic molecule (CHEBI:72695)","peptide (CHEBI:16670)","chemical entity (CHEBI:24431)","amino acid (CHEBI:33709)","benzenoid aromatic compound (CHEBI:33836)","amide (CHEBI:32988)","organic heterocyclic compound (CHEBI:24532)","oxygen molecular entity (CHEBI:25806)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","nitrogen molecular entity (CHEBI:51143)","peptidomimetic (CHEBI:63175)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Cyclic peptides"],"pathway_results":["Amino acids and Peptides"],"superclass_results":["Oligopeptides"]}}