{"id":28877,"npaid":"NPA028877","original_name":"Nodulapeptin 883b","mol_formula":"C47H61N7O10","mol_weight":"884.0440","exact_mass":"883.4480","inchikey":"BTMJOARYLYFBPG-UHFFFAOYSA-N","smiles":"CC(=O)OCC1NC(=O)C(CCC2=CC=CC=C2)N(C)C(=O)C(CCC2=CC=CC=C2)NC(=O)C(C(C)C)NC(=O)C(NC(=O)NC(CC2=CC=CC=C2)C(=O)O)CCCCNC1=O","cluster_id":415,"node_id":374,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C47H61N7O10/c1-30(2)40-44(59)49-36(25-23-32-16-8-5-9-17-32)45(60)54(4)39(26-24-33-18-10-6-11-19-33)43(58)50-38(29-64-31(3)55)41(56)48-27-15-14-22-35(42(57)53-40)51-47(63)52-37(46(61)62)28-34-20-12-7-13-21-34/h5-13,16-21,30,35-40H,14-15,22-29H2,1-4H3,(H,48,56)(H,49,59)(H,50,58)(H,53,57)(H,61,62)(H2,51,52,63)","m_plus_h":"884.4553","m_plus_na":"906.4372","origin_reference":{"doi":"10.3390/md11010001","pmid":23344154,"authors":"Mazur-Marzec H; Kaczkowska MJ; Blaszczyk A; Akcaalan R; Spoof L; Meriluoto J","title":"Diversity of peptides produced by Nodularia spumigena from various geographical regions.","journal":"Marine Drugs","year":2012,"volume":"11","issue":"1","pages":"1-19"},"origin_organism":{"id":1387,"type":"Bacterium","genus":"Nodularia","species":"spumigena","taxon":{"id":423,"name":"Nodularia","rank":"genus","taxon_db":"lpsn","external_id":"0","ncbi_id":159191,"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":420,"name":"Aphanizomenonaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":1892259}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.3390/md11010001","structure_smiles":"CC(=O)OCC1NC(=O)C(CCC2=CC=CC=C2)N(C)C(=O)C(CCC2=CC=CC=C2)NC(=O)C(C(C)C)NC(=O)C(NC(=O)NC(CC2=CC=CC=C2)C(=O)O)CCCCNC1=O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0011458"}],"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)C1N=C(O)C(CCCCN=C(O)C(COC(C)=O)N=C(O)C(CCC2=CC=CC=C2)N(C)C(=O)C(CCC2=CC=CC=C2)N=C1O)N=C(O)NC(CC1=CC=CC=C1)C(O)=O","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=BTMJOARYLYFBPG-UHFFFAOYSA-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":["Alcohols and polyols","Alpha amino acids and derivatives","Amino acids and derivatives","Amino acids, peptides, and analogues","Amphetamines and derivatives","Azacyclic compounds","Benzene and substituted derivatives","Benzenoids","Carbonyl compounds","Carboximidamides","Carboximidic acids","Carboximidic acids and derivatives","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Cyclic carboximidic acids","Cyclic peptides","Dicarboxylic acids and derivatives","Hydrocarbon derivatives","Isoureas","Lactams","Macrolactams","Organic 1,3-dipolar compounds","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Peptides","Phenethylamines","Phenylalanine and derivatives","Phenylpropanoic acids","Phenylpropanoids and polyketides","Polyols","Propargyl-type 1,3-dipolar organic compounds","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 cyclic peptides. 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They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002551","name":"Phenylpropanoic acids","chemont_id":"CHEMONTID:0002551","description":"Compounds with a structure containing a benzene ring conjugated to a propanoic acid."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000188","name":"Amphetamines and derivatives","chemont_id":"CHEMONTID:0000188","description":"Organic compounds containing or derived from 1-phenylpropan-2-amine."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000346","name":"Dicarboxylic acids and derivatives","chemont_id":"CHEMONTID:0000346","description":"Organic compounds containing exactly two carboxylic acid groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001664","name":"Tertiary carboxylic acid amides","chemont_id":"CHEMONTID:0001664","description":"Compounds containing an amide derivative of carboxylic acid, with the general structure RN(R1)C(R2)=O (R1-R2 any atom but H)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003881","name":"Cyclic carboximidic acids","chemont_id":"CHEMONTID:0003881","description":"Organic acids with the general formula RC(=N)-OH (R=H, organic group), where the carboximidic acid group is part of a cycle."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000160","name":"Lactams","chemont_id":"CHEMONTID:0000160","description":"Compounds containing a lactam ring, which is a cyclic amide of amino carboxylic acids, having a 1-azacycloalkan-2-one structure (or an analogue having unsaturation or heteroatoms replacing one or more carbon atoms of the ring)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001231","name":"Isoureas","chemont_id":"CHEMONTID:0001231","description":"Organic compounds containing the isourea group, with the general structure R1N(R2)C(=NR3)OR4, or its hydrocarbyl derivatives (R1,R2,R3,R4=H, alkyl, aryl)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001238","name":"Carboxylic acid esters","chemont_id":"CHEMONTID:0001238","description":"Carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003633","name":"Propargyl-type 1,3-dipolar organic compounds","chemont_id":"CHEMONTID:0003633","description":"Organic 1,3-dipolar compounds with the general structure  X#N+-Z- <-> X-=N+=Z <-> X-=N-Z+ <-> X-N=Z (X = C or O, Z = C, N, or O)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002286","name":"Polyols","chemont_id":"CHEMONTID:0002286","description":"Organic compounds containing more than one hydroxyl groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001205","name":"Carboxylic acids","chemont_id":"CHEMONTID:0001205","description":"Compounds containing a carboxylic acid group with the formula -C(=O)OH."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003152","name":"Carboximidamides","chemont_id":"CHEMONTID:0003152","description":"Organonitrogen compounds with the general formula RN=CN(R')(R''), (R,R',R'' = H or organyl group)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004139","name":"Azacyclic compounds","chemont_id":"CHEMONTID:0004139","description":"Organic compounds containing an heterocycle with at least one nitrogen atom and one carbon atom linked to each other."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004557","name":"Organopnictogen compounds","chemont_id":"CHEMONTID:0004557","description":"Compounds containing a bond between carbon a pnictogen atom. 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They contain at least one carbon atom and heteroatom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001831","name":"Carbonyl compounds","chemont_id":"CHEMONTID:0001831","description":"Organic compounds containing a carbonyl group, with the general structure RC(=O)R', where R=organyl, R'=H, N, O, organyl group or halide group."}],"molecular_framework":"Aromatic heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["phenylalanine derivative (CHEBI:25985)","azamacrocycle (CHEBI:52898)","benzenes (CHEBI:22712)","carboxylic acid (CHEBI:33575)","amphetamines (CHEBI:35338)","dicarboxylic acid (CHEBI:35692)","carboxamide (CHEBI:37622)","carboximidic acid (CHEBI:48378)","lactam (CHEBI:24995)","isourea (CHEBI:48379)","carboxylic ester (CHEBI:33308)","dipolar compound (CHEBI:51151)","polyol (CHEBI:26191)","carboxylic acid anion (CHEBI:29067)","organonitrogen compound (CHEBI:35352)","organonitrogen heterocyclic compound (CHEBI:38101)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","cyclic peptide (CHEBI:23449)","chemical entity (CHEBI:24431)","organooxygen compound (CHEBI:36963)","amino acid (CHEBI:33709)","peptide (CHEBI:16670)","benzenoid aromatic compound (CHEBI:33836)","primary amine (CHEBI:32877)","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)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Dicarboxylic acids (FA0117)"]},"npclassifier":{"isglycoside":false,"class_results":["Anabaenopeptins","Cyclic peptides"],"pathway_results":["Amino acids and Peptides"],"superclass_results":["Oligopeptides"]}}