{"id":7302,"npaid":"NPA007302","original_name":"Coronatine","mol_formula":"C18H25NO4","mol_weight":"319.4010","exact_mass":"319.1784","inchikey":"FMGBNISRFNDECK-CZSBRECXSA-N","smiles":"CC[C@H]1C=C(C(=O)N[C@@]2(C(=O)O)C[C@@H]2CC)[C@H]2CCC(=O)[C@H]2C1","cluster_id":3273,"node_id":2489,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C18H25NO4/c1-3-10-7-13-12(5-6-15(13)20)14(8-10)16(21)19-18(17(22)23)9-11(18)4-2/h8,10-13H,3-7,9H2,1-2H3,(H,19,21)(H,22,23)/t10-,11+,12+,13+,18+/m1/s1","m_plus_h":"320.1857","m_plus_na":"342.1676","origin_reference":{"doi":"10.1021/ja00444a067","pmid":null,"authors":"Ichihara, Akitami; Shiraishi, Kunio; Sato, Hiroji; Sakamura, Sadao; Nishiyama, Koji; Sakai, Ryutaro; Furusaki, Akio; Matsumoto, Takeshi","title":"The structure of coronatine","journal":"Journal of the American Chemical Society","year":1977,"volume":"99","issue":"2","pages":"636-637"},"origin_organism":{"id":3383,"type":"Bacterium","genus":"Pseudomonas","species":"coronafacience var. atropurpurea","taxon":{"id":86,"name":"Pseudomonas","rank":"genus","taxon_db":"lpsn","external_id":"517405","ncbi_id":286,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":2,"name":"Proteobacteria","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":1224},{"id":79,"name":"Gammaproteobacteria","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":1236},{"id":80,"name":"Pseudomonadales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":72274},{"id":84,"name":"Pseudomonadaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":135621}]}},"syntheses":["10.1038/s41467-018-03443-1"],"reassignments":[{"reference_doi":"10.1021/ol0165037","structure_smiles":"CC[C@H]1C=C(C(=O)N[C@@]2(C(=O)O)C[C@@H]2CC)[C@H]2CCC(=O)[C@H]2C1"}],"mol_structures":[{"current_structure":false,"reference_doi":"10.1021/ja00444a067","structure_smiles":"CCC1CC2C(CCC2=O)C(=C1)C(=O)NC3(CC3CC)C(=O)O","is_reassignment":false,"version":1},{"current_structure":true,"reference_doi":"10.1021/ol0165037","structure_smiles":"CC[C@H]1C=C(C(=O)N[C@@]2(C(=O)O)C[C@@H]2CC)[C@H]2CCC(=O)[C@H]2C1","is_reassignment":true,"version":2}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0000328"},{"external_db_name":"npmrd","external_db_code":"NP0216050"}],"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":"CCC1CC1(NC(=O)C1=CC(CC)CC2C1CCC2=O)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=FMGBNISRFNDECK-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":["Alpha amino acids and derivatives","Amino acids and derivatives","Amino acids, peptides, and analogues","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Cyclopropanecarboxylic acids","Cyclopropanecarboxylic acids and derivatives","Hydrocarbon derivatives","Ketones","Monocarboxylic acids and derivatives","N-acyl-alpha amino acids","N-acyl-alpha amino acids and derivatives","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Secondary 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 n-acyl-alpha amino acids. These are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.","substituents":["N-acyl-alpha-amino acid","Cyclopropanecarboxylic acid","Cyclopropanecarboxylic acid or derivatives","Secondary carboxylic acid amide","Ketone","Carboxamide group","Monocarboxylic acid or derivatives","Carboxylic acid","Hydrocarbon derivative","Organooxygen compound","Organonitrogen compound","Organic nitrogen compound","Carbonyl group","Organic oxide","Organic oxygen compound","Aliphatic homopolycyclic compound"],"direct_parent":{"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."},"intermediate_nodes":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000347","name":"Amino acids and derivatives","chemont_id":"CHEMONTID:0000347","description":"Organic compounds containing an amine group, a carboxylic acid group (or a derivative thereof), and a side-chain that is specific to each amino acid."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000060","name":"Alpha amino acids and derivatives","chemont_id":"CHEMONTID:0000060","description":"Amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001189","name":"N-acyl-alpha amino acids and derivatives","chemont_id":"CHEMONTID:0001189","description":"Compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom."}],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002525","name":"Cyclopropanecarboxylic acids","chemont_id":"CHEMONTID:0002525","description":"Organic compounds containing a carboxyl group attached to a cyclopropane ring."},{"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/C0000118","name":"Ketones","chemont_id":"CHEMONTID:0000118","description":"Organic compounds  in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol."},{"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/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/C0000278","name":"Organonitrogen compounds","chemont_id":"CHEMONTID:0000278","description":"Organic compounds containing a nitrogen atom."},{"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/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 homopolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["cyclopropanes (CHEBI:51454)","carboxylic acid (CHEBI:33575)","carboxamide (CHEBI:37622)","ketone (CHEBI:17087)","monocarboxylic acid (CHEBI:25384)","organonitrogen compound (CHEBI:35352)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","N-acyl-amino acid (CHEBI:51569)","chemical entity (CHEBI:24431)","organic acid (CHEBI:64709)","organooxygen compound (CHEBI:36963)","amide (CHEBI:32988)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","carbonyl compound (CHEBI:36586)","nitrogen molecular entity (CHEBI:51143)","carboxylic acid anion (CHEBI:29067)","amino acid (CHEBI:33709)","peptide (CHEBI:16670)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Cadinane sesquiterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Sesquiterpenoids"]}}