{"id":24385,"npaid":"NPA024385","original_name":"Crocagin B","mol_formula":"C28H31N5O7","mol_weight":"549.5840","exact_mass":"549.2223","inchikey":"VJSALQKIBNEDBI-HMXBKABSSA-N","smiles":"CC[C@H](C)[C@@H](C(=O)NC1=C(N2[C@H]3[C@H]([C@@H]([C@H](N3C1=O)C(=O)O)OC(=O)N)C4=CC=CC=C42)C5=CC=C(C=C5)O)NC","cluster_id":7454,"node_id":5098,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C28H31N5O7/c1-4-13(2)19(30-3)24(35)31-20-21(14-9-11-15(34)12-10-14)32-17-8-6-5-7-16(17)18-23(40-28(29)39)22(27(37)38)33(25(18)32)26(20)36/h5-13,18-19,22-23,25,30,34H,4H2,1-3H3,(H2,29,39)(H,31,35)(H,37,38)/t13-,18-,19-,22-,23-,25+/m0/s1","m_plus_h":"550.2296","m_plus_na":"572.2115","origin_reference":{"doi":"10.1002/anie.201612640","pmid":28544148,"authors":"Viehrig, Konrad; Surup, Frank; Volz, Carsten; Herrmann, Jennifer; Abou Fayad, Antoine; Adam, Sebastian; Köhnke, Jesko; Trauner, Dirk; Müller, Rolf","title":"Structure and Biosynthesis of Crocagins: Polycyclic Posttranslationally Modified Ribosomal Peptides from Chondromyces crocatus","journal":"Angewandte Chemie International Edition","year":2017,"volume":"56","issue":"26","pages":"7407-7410"},"origin_organism":{"id":8584,"type":"Bacterium","genus":"Chondromyces","species":"crocatus Cm c5","taxon":{"id":179,"name":"Chondromyces","rank":"genus","taxon_db":"lpsn","external_id":"515363","ncbi_id":50,"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":168,"name":"Deltaproteobacteria","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":28221},{"id":169,"name":"Myxococcales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":29},{"id":177,"name":"Polyangiaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":49}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1002/anie.201612640","structure_smiles":"CC[C@H](C)[C@@H](C(=O)NC1=C(N2[C@H]3[C@H]([C@@H]([C@H](N3C1=O)C(=O)O)OC(=O)N)C4=CC=CC=C42)C5=CC=C(C=C5)O)NC","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0001559"},{"external_db_name":"npmrd","external_db_code":"NP0016643"}],"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":"CC[C@H](C)[C@H](NC)C(O)=NC1=C(N2[C@H]3[C@H]([C@H](OC(O)=N)[C@H](N3C1=O)C(O)=O)C1=CC=CC=C21)C1=CC=C(O)C=C1","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=VJSALQKIBNEDBI-HMXBKABSSA-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","Alpha amino acids and derivatives","Amines","Amino acids","Amino acids and derivatives","Amino acids, peptides, and analogues","Azacyclic compounds","Benzene and substituted derivatives","Benzenoids","Carbonyl compounds","Carboximidic acids","Carboximidic acids and derivatives","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Dialkylamines","Diazines","Enamines","Hydrocarbon derivatives","Hydropyrimidines","Imines","Indoles","Indoles and derivatives","Lactams","Monocarboxylic acids and derivatives","N-acyl-alpha amino acids and derivatives","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","Phenols","Propargyl-type 1,3-dipolar organic compounds","Pyrimidines and pyrimidine derivatives","Pyrroles","Pyrrolidine carboxylic acids","Pyrrolidine carboxylic acids and derivatives","Pyrrolidines","Pyrroloindoles","Secondary amines","Tertiary carboxylic acid amides","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 n-acyl-alpha amino acids and derivatives. 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