{"id":24428,"npaid":"NPA024428","original_name":"Acetylvalindolmycin","mol_formula":"C19H27N3O3","mol_weight":"345.4430","exact_mass":"345.2052","inchikey":"ORZNHOJERHAKCE-YJBOKZPZSA-N","smiles":"CC(C)[C@@H](C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)COC(=O)C)NC","cluster_id":7473,"node_id":5111,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C19H27N3O3/c1-12(2)18(20-4)19(24)22-15(11-25-13(3)23)9-14-10-21-17-8-6-5-7-16(14)17/h5-8,10,12,15,18,20-21H,9,11H2,1-4H3,(H,22,24)/t15-,18-/m0/s1","m_plus_h":"346.2125","m_plus_na":"368.1944","origin_reference":{"doi":"10.1002/cbic.201600229","pmid":27194569,"authors":"Zhang, Lihan; Hoshino, Shotaro; Awakawa, Takayoshi; Wakimoto, Toshiyuki; Abe, Ikuro","title":"Structural Diversification of Lyngbyatoxin A by Host-Dependent Heterologous Expression of the tleABC Biosynthetic Gene Cluster","journal":"ChemBioChem","year":2016,"volume":null,"issue":null,"pages":"1407-1411"},"origin_organism":{"id":8606,"type":"Bacterium","genus":"Streptomyces","species":"albus G153","taxon":{"id":283,"name":"Streptomyces","rank":"genus","taxon_db":"lpsn","external_id":"517119","ncbi_id":1883,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":203,"name":"Actinobacteria","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":201174},{"id":204,"name":"Actinobacteria","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":null},{"id":275,"name":"Streptomycetales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":85011},{"id":276,"name":"Streptomycetaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":2062}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1002/cbic.201600229","structure_smiles":"CC(C)[C@@H](C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)COC(=O)C)NC","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0015408"}],"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":"CN[C@@H](C(C)C)C(=O)N[C@H](COC(C)=O)CC1=CNC2=CC=CC=C12","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=ORZNHOJERHAKCE-YJBOKZPZSA-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":["3-alkylindoles","Alpha amino acid amides","Alpha amino acids and derivatives","Amines","Amino acids and derivatives","Amino acids, peptides, and analogues","Azacyclic compounds","Benzenoids","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Dialkylamines","Fatty Acyls","Fatty amides","Heteroaromatic compounds","Hydrocarbon derivatives","Indoles","Indoles and derivatives","Lipids and lipid-like molecules","Monocarboxylic acids and derivatives","N-acyl amines","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Pyrroles","Secondary amines","Secondary carboxylic acid amides","Substituted pyrroles","Valine and derivatives"],"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 valine and derivatives. 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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 heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["amino acid amide (CHEBI:22475)","indoles (CHEBI:24828)","pyrroles (CHEBI:26455)","fatty amide (CHEBI:29348)","benzenoid aromatic compound (CHEBI:33836)","organic aromatic compound (CHEBI:33659)","carboxamide (CHEBI:37622)","carboxylic ester (CHEBI:33308)","carbonyl compound (CHEBI:36586)","secondary amino compound (CHEBI:50995)","organonitrogen heterocyclic compound (CHEBI:38101)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","valine derivative (CHEBI:27267)","chemical entity (CHEBI:24431)","organooxygen compound (CHEBI:36963)","amino acid (CHEBI:33709)","peptide (CHEBI:16670)","organonitrogen compound (CHEBI:35352)","organic heterocyclic compound (CHEBI:24532)","lipid (CHEBI:18059)","amide (CHEBI:32988)","nitrogen molecular entity (CHEBI:51143)","amine (CHEBI:32952)","secondary amine (CHEBI:32863)","oxygen molecular entity (CHEBI:25806)"],"classification_version":"2.1","predicted_lipidmaps_terms":["N-acyl amines (FA0802)","Fatty Acyls (FA)","Fatty amides (FA08)"]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":["Alkaloids"],"superclass_results":["Tryptophan alkaloids"]}}