{"id":28717,"npaid":"NPA028717","original_name":"Spumigin J","mol_formula":"C32H44N4O8","mol_weight":"612.7240","exact_mass":"612.3159","inchikey":"GYOYQEPTCVDBLP-FTNGLENOSA-N","smiles":"C[C@H]1C[C@@H](C(=O)N(C)[C@H](CCCCN)C(=O)O)N(C(=O)[C@@H](CCC2=CC=C(O)C=C2)NC(=O)[C@H](O)CC2=CC=C(O)C=C2)C1","cluster_id":283,"node_id":257,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C32H44N4O8/c1-20-17-27(31(42)35(2)26(32(43)44)5-3-4-16-33)36(19-20)30(41)25(15-10-21-6-11-23(37)12-7-21)34-29(40)28(39)18-22-8-13-24(38)14-9-22/h6-9,11-14,20,25-28,37-39H,3-5,10,15-19,33H2,1-2H3,(H,34,40)(H,43,44)/t20-,25+,26+,27-,28+/m0/s1","m_plus_h":"613.3232","m_plus_na":"635.3051","origin_reference":{"doi":"10.1021/np300282a","pmid":22950366,"authors":"Anas AR; Kisugi T; Umezawa T; Matsuda F; Campitelli MR; Quinn RJ; Okino T","title":"Thrombin inhibitors from the freshwater cyanobacterium Anabaena compacta.","journal":"Journal of Natural Products","year":2012,"volume":"75","issue":"9","pages":"1546-1552"},"origin_organism":{"id":9967,"type":"Bacterium","genus":"Anabaena","species":"compacta NIES-835","taxon":{"id":421,"name":"Anabaena","rank":"genus","taxon_db":"lpsn","external_id":"0","ncbi_id":1163,"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":"10.1021/np300282a","structure_smiles":"C[C@H]1C[C@@H](C(=O)N(C)[C@H](CCCCN)C(=O)O)N(C(=O)[C@@H](CCC2=CC=C(O)C=C2)NC(=O)[C@H](O)CC2=CC=C(O)C=C2)C1","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0011052"}],"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":"C[C@H]1C[C@H](N(C1)C(=O)[C@@H](CCC1=CC=C(O)C=C1)NC(=O)[C@H](O)CC1=CC=C(O)C=C1)C(=O)N(C)[C@H](CCCCN)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=GYOYQEPTCVDBLP-FTNGLENOSA-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 acid amides","Alpha amino acids and derivatives","Amines","Amino acids","Amino acids and derivatives","Amino acids, peptides, and analogues","Amino fatty acids","Azacyclic compounds","Benzene and substituted derivatives","Benzenoids","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Fatty Acyls","Fatty acids and conjugates","Fatty amides","Heterocyclic fatty acids","Hydrocarbon derivatives","Hydroxy fatty acids","Lipids and lipid-like molecules","Medium-chain fatty acids","Monoalkylamines","Monocarboxylic acids and derivatives","N-acyl-alpha amino acids","N-acyl-alpha amino acids and derivatives","N-acylpyrrolidines","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Peptides","Phenols","Primary amines","Proline and derivatives","Pyrrolidine carboxylic acids and derivatives","Pyrrolidinecarboxamides","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 peptides. These are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.","substituents":["Alpha peptide","Proline or derivatives","N-acyl-alpha-amino acid","N-acyl-alpha amino acid or derivatives","Alpha-amino acid amide","Alpha-amino acid or derivatives","N-acylpyrrolidine","Medium-chain fatty acid","Pyrrolidine carboxylic acid or derivatives","Pyrrolidine-2-carboxamide","1-hydroxy-2-unsubstituted benzenoid","Amino fatty acid","Heterocyclic fatty acid","Hydroxy fatty acid","Phenol","Monocyclic benzene moiety","Fatty amide","Fatty acyl","Fatty acid","Benzenoid","Pyrrolidine","Tertiary carboxylic acid amide","Amino acid or derivatives","Secondary alcohol","Secondary carboxylic acid amide","Carboxamide group","Amino acid","Organoheterocyclic compound","Azacycle","Monocarboxylic acid or derivatives","Carboxylic acid","Organooxygen compound","Organic nitrogen compound","Hydrocarbon derivative","Primary aliphatic amine","Carbonyl group","Alcohol","Organic oxide","Primary amine","Organic oxygen compound","Amine","Organonitrogen compound","Aromatic heteromonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000348","name":"Peptides","chemont_id":"CHEMONTID:0000348","description":"Compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002402","name":"N-acyl-alpha amino acids","chemont_id":"CHEMONTID:0002402","description":"Compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004322","name":"Proline and derivatives","chemont_id":"CHEMONTID:0004322","description":"Compounds containing proline or a derivative thereof resulting from reaction of proline at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002309","name":"Alpha amino acid amides","chemont_id":"CHEMONTID:0002309","description":"Amide derivatives of alpha amino acids."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003086","name":"Medium-chain fatty acids","chemont_id":"CHEMONTID:0003086","description":"Fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002256","name":"Pyrrolidinecarboxamides","chemont_id":"CHEMONTID:0002256","description":"Pyrrolidines in which the pyrrolidine rings is substituted at one or more positions by a carboxamide group. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003023","name":"N-acylpyrrolidines","chemont_id":"CHEMONTID:0003023","description":"N-Acylated Pyrrolidine derivatives. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms."},{"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/C0000489","name":"Amino fatty acids","chemont_id":"CHEMONTID:0000489","description":"Fatty acids containing an amine group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001989","name":"Heterocyclic fatty acids","chemont_id":"CHEMONTID:0001989","description":"Fatty acids containing a heterocyclic attached to the acyl chain."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000341","name":"Hydroxy fatty acids","chemont_id":"CHEMONTID:0000341","description":"Fatty acids in which the chain bears a hydroxyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000331","name":"Fatty amides","chemont_id":"CHEMONTID:0000331","description":"Carboxylic acid amide derivatives of fatty acids, that are formed from a fatty acid and an amine."},{"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/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/C0001663","name":"Secondary carboxylic acid amides","chemont_id":"CHEMONTID:0001663","description":"Compounds containing a secondary carboxylic acid amide functional group, with the general structure RC(=O)N(R')H (R,R'=alkyl, aryl)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004176","name":"Amino acids","chemont_id":"CHEMONTID:0004176","description":"Organic compounds that contain at least one carboxyl group and one amino group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001661","name":"Secondary alcohols","chemont_id":"CHEMONTID:0001661","description":"Compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=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/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/C0001137","name":"Monocarboxylic acids and derivatives","chemont_id":"CHEMONTID:0001137","description":"Carboxylic acids containing exactly one carboxyl groups."},{"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."},{"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/C0000469","name":"Monoalkylamines","chemont_id":"CHEMONTID:0000469","description":"Organic compounds containing an primary aliphatic amine group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003940","name":"Organic oxides","chemont_id":"CHEMONTID:0003940","description":"Organic compounds containing an oxide group."}],"molecular_framework":"Aromatic heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["N-acyl-amino acid (CHEBI:51569)","proline derivative (CHEBI:26273)","amino acid amide (CHEBI:22475)","medium-chain fatty acid (CHEBI:59554)","pyrrolidinecarboxamide (CHEBI:46770)","N-acylpyrrolidine (CHEBI:46766)","phenols (CHEBI:33853)","amino fatty acid (CHEBI:59650)","heterocyclic fatty acid (CHEBI:48847)","hydroxy fatty acid (CHEBI:24654)","fatty amide (CHEBI:29348)","benzenes (CHEBI:22712)","carboxamide (CHEBI:37622)","amino acid (CHEBI:33709)","secondary alcohol (CHEBI:35681)","carboxylic acid (CHEBI:33575)","organonitrogen heterocyclic compound (CHEBI:38101)","monocarboxylic acid (CHEBI:25384)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","alkylamine (CHEBI:13759)","organic oxide (CHEBI:25701)","peptide (CHEBI:16670)","chemical entity (CHEBI:24431)","organic acid (CHEBI:64709)","organonitrogen compound (CHEBI:35352)","organooxygen compound (CHEBI:36963)","lipid (CHEBI:18059)","organic heterocyclic compound (CHEBI:24532)","pyrrolidines (CHEBI:38260)","benzenoid aromatic compound (CHEBI:33836)","amide (CHEBI:32988)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","nitrogen molecular entity (CHEBI:51143)","amine (CHEBI:32952)","primary amine (CHEBI:32877)","carboxylic acid anion (CHEBI:29067)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Fatty Acids and Conjugates (FA01)","Amino fatty acids (FA0110)","Heterocyclic fatty acids (FA0115)","Hydroxy fatty acids (FA0105)","Fatty amides (FA08)","Fatty Acyls (FA)"]},"npclassifier":{"isglycoside":false,"class_results":["Linear peptides"],"pathway_results":["Amino acids and Peptides"],"superclass_results":["Oligopeptides"]}}