{"id":28838,"npaid":"NPA028838","original_name":"Mycosporine-lysine","mol_formula":"C14H24N2O6","mol_weight":"316.3540","exact_mass":"316.1634","inchikey":"LFXJZRGVICKOLP-UHFFFAOYSA-N","smiles":"COC1=C(NCCCCC(N)C(=O)O)CC(O)(CO)CC1=O","cluster_id":8285,"node_id":5633,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C14H24N2O6/c1-22-12-10(6-14(21,8-17)7-11(12)18)16-5-3-2-4-9(15)13(19)20/h9,16-17,21H,2-8,15H2,1H3,(H,19,20)","m_plus_h":"317.1707","m_plus_na":"339.1526","origin_reference":{"doi":"10.1111/j.1365-2958.2009.06816.x","pmid":19691450,"authors":"Fewer DP; Jokela J; Rouhiainen L; Wahlsten M; Koskenniemi K; Stal LJ; Sivonen K","title":"The non-ribosomal assembly and frequent occurrence of the protease inhibitors spumigins in the bloom-forming cyanobacterium Nodularia spumigena.","journal":"Molecular Microbiology","year":2009,"volume":"73","issue":"5","pages":"924-937"},"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":"10.1111/j.1365-2958.2009.06816.x","structure_smiles":"COC1=C(NCCCCC(N)C(=O)O)CC(O)(CO)CC1=O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0008680"}],"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":"COC1=C(CC(O)(CO)CC1=O)NCCCCC(N)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=LFXJZRGVICKOLP-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":["1,2-diols","Alcohols and polyols","Alpha amino acids","Alpha amino acids and derivatives","Amines","Amino acids","Amino acids and derivatives","Amino acids, peptides, and analogues","Amino fatty acids","Carbonyl compounds","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Cyclic ketones","Cyclohexenones","Dialkylamines","Enamines","Fatty Acyls","Fatty acids and conjugates","Hydrocarbon derivatives","Hydroxy fatty acids","Ketones","Lipids and lipid-like molecules","Medium-chain fatty acids","Monoalkylamines","Monocarboxylic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Polyols","Primary alcohols","Primary amines","Secondary amines","Tertiary alcohols","Vinylogous 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 alpha amino acids. 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Pnictogens are p-block element atoms that are in the group 15 of the periodic table."},{"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/C0000469","name":"Monoalkylamines","chemont_id":"CHEMONTID:0000469","description":"Organic compounds containing an primary aliphatic amine 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":"Aliphatic homomonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["medium-chain fatty acid (CHEBI:59554)","hydroxy fatty acid (CHEBI:24654)","cyclohexenones (CHEBI:48953)","amino fatty acid (CHEBI:59650)","enone (CHEBI:51689)","enamine (CHEBI:47989)","tertiary alcohol (CHEBI:26878)","amino acid (CHEBI:33709)","polyol (CHEBI:26191)","carbonyl compound (CHEBI:36586)","secondary amino compound (CHEBI:50995)","carboxylic acid (CHEBI:33575)","carboxylic acid anion (CHEBI:29067)","primary alcohol (CHEBI:15734)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organic oxide (CHEBI:25701)","alkylamine (CHEBI:13759)","organic molecule (CHEBI:72695)","alpha-amino acid (CHEBI:33704)","chemical entity (CHEBI:24431)","lipid (CHEBI:18059)","organooxygen compound (CHEBI:36963)","monocarboxylic acid (CHEBI:25384)","oxygen molecular entity (CHEBI:25806)","ketone (CHEBI:17087)","cyclic ketone (CHEBI:3992)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","peptide (CHEBI:16670)","organonitrogen compound (CHEBI:35352)","nitrogen molecular entity (CHEBI:51143)","amine (CHEBI:32952)","secondary amine (CHEBI:32863)","primary amine (CHEBI:32877)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Fatty Acids and Conjugates (FA01)","Hydroxy fatty acids (FA0105)","Amino fatty acids (FA0110)","Fatty Acyls (FA)"]},"npclassifier":{"isglycoside":false,"class_results":["Mycosporine and Mycosporine-like amino acids"],"pathway_results":["Amino acids and Peptides"],"superclass_results":["Mycosporine derivatives"]}}