{"id":17238,"npaid":"NPA017238","original_name":"Nodulapeptin A","mol_formula":"C44H63N7O13S","mol_weight":"930.0910","exact_mass":"929.4205","inchikey":"HNJXEUPVUNYUNF-ORCWKVIUSA-N","smiles":"CC[C@H](C)[C@@H](C(=O)O)NC(=O)N[C@@H]1CCCCNC(=O)[C@@H](NC(=O)[C@@H](N(C(=O)[C@@H](NC(=O)[C@@H](NC1=O)CCS(=O)(=O)C)CCC2=CC=CC=C2)C)CCC3=CC=C(C=C3)O)COC(=O)C","cluster_id":415,"node_id":374,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C44H63N7O13S/c1-6-27(2)37(43(59)60)50-44(61)49-32-14-10-11-24-45-38(54)35(26-64-28(3)52)48-41(57)36(22-18-30-15-19-31(53)20-16-30)51(4)42(58)34(21-17-29-12-8-7-9-13-29)47-40(56)33(46-39(32)55)23-25-65(5,62)63/h7-9,12-13,15-16,19-20,27,32-37,53H,6,10-11,14,17-18,21-26H2,1-5H3,(H,45,54)(H,46,55)(H,47,56)(H,48,57)(H,59,60)(H2,49,50,61)/t27-,32+,33-,34-,35-,36-,37-/m0/s1","m_plus_h":"930.4278","m_plus_na":"952.4097","origin_reference":{"doi":"10.1016/s0040-4039(97)01192-1","pmid":null,"authors":"Kiyonaga, Fujii; Sivonen, Kaarina; Adachi, Kyoko; Noguchi, Kazuyoshi; Sano, Hiroshi; et al.","title":"Comparative Study of Toxic and Non-toxic Cyanobacterial Products: Novel Peptides from Toxic Nodularia spumigena AV1","journal":"Tetrahedron Letters","year":1997,"volume":"38","issue":"31","pages":"5525-5528"},"origin_organism":{"id":3325,"type":"Bacterium","genus":"Nodularia","species":"spumigena AV1","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":"10.1016/s0040-4039(97)01192-1","structure_smiles":"CC[C@H](C)[C@@H](C(=O)O)NC(=O)N[C@@H]1CCCCNC(=O)[C@@H](NC(=O)[C@@H](N(C(=O)[C@@H](NC(=O)[C@@H](NC1=O)CCS(=O)(=O)C)CCC2=CC=CC=C2)C)CCC3=CC=C(C=C3)O)COC(=O)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[],"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":"[H][C@](C)(CC)[C@]([H])(NC(O)=N[C@]1([H])CCCCN=C(O)[C@]([H])(COC(C)=O)N=C(O)[C@]([H])(CCC2=CC=C(O)C=C2)N(C)C(=O)[C@]([H])(CCC2=CC=CC=C2)N=C(O)[C@]([H])(CCS(C)(=O)=O)N=C1O)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=HNJXEUPVUNYUNF-ORCWKVIUSA-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-2-unsubstituted benzenoids","Alcohols and polyols","Alpha amino acids and derivatives","Amino acids and derivatives","Amino acids, peptides, and analogues","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","Isoleucine and 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","Organosulfur compounds","Peptides","Phenols","Phenylpropanoids and polyketides","Polyols","Propargyl-type 1,3-dipolar organic compounds","Sulfones","Sulfonyls","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/C0004646","name":"1-hydroxy-2-unsubstituted benzenoids","chemont_id":"CHEMONTID:0004646","description":"Phenols that a unsubstituted at the 2-position."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002279","name":"Benzene and substituted derivatives","chemont_id":"CHEMONTID:0002279","description":"Aromatic compounds containing one monocyclic ring system consisting of benzene."},{"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/C0000505","name":"Sulfones","chemont_id":"CHEMONTID:0000505","description":"Compounds containing a sulfonyl group( which as the general structure RS(=O)2R' (R,R' =alkyl, aryl)) attached to two carbon atoms."},{"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/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/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/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/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/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/C0002286","name":"Polyols","chemont_id":"CHEMONTID:0002286","description":"Organic compounds containing more than one hydroxyl groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003940","name":"Organic oxides","chemont_id":"CHEMONTID:0003940","description":"Organic compounds containing an oxide group."},{"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. Pnictogens are p-block element atoms that are in the group 15 of the periodic table."},{"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."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004150","name":"Hydrocarbon derivatives","chemont_id":"CHEMONTID:0004150","description":"Derivatives of hydrocarbons obtained by substituting one or more carbon atoms by an heteroatom. They contain at least one carbon atom and heteroatom."}],"molecular_framework":"Aromatic heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["isoleucine derivative (CHEBI:24899)","azamacrocycle (CHEBI:52898)","phenols (CHEBI:33853)","benzenes (CHEBI:22712)","dicarboxylic acid (CHEBI:35692)","carboxamide (CHEBI:37622)","sulfone (CHEBI:35850)","carboximidic acid (CHEBI:48378)","carboxylic ester (CHEBI:33308)","lactam (CHEBI:24995)","isourea (CHEBI:48379)","carboxylic acid (CHEBI:33575)","carboxylic acid anion (CHEBI:29067)","dipolar compound (CHEBI:51151)","organonitrogen compound (CHEBI:35352)","organonitrogen heterocyclic compound (CHEBI:38101)","polyol (CHEBI:26191)","organic oxide (CHEBI:25701)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","carbonyl compound (CHEBI:36586)","organic molecule (CHEBI:72695)","cyclic peptide (CHEBI:23449)","chemical entity (CHEBI:24431)","organooxygen compound (CHEBI:36963)","amino acid (CHEBI:33709)","peptide (CHEBI:16670)","benzenoid aromatic compound (CHEBI:33836)","amide (CHEBI:32988)","organosulfur compound (CHEBI:33261)","organic heterocyclic compound (CHEBI:24532)","nitrogen molecular entity (CHEBI:51143)","oxygen molecular entity (CHEBI:25806)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)"],"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"]}}