{"id":13181,"npaid":"NPA013181","original_name":"Goadsporin","mol_formula":"C72H97N19O20S2","mol_weight":"1612.8150","exact_mass":"1611.6599","inchikey":"JYUWJUDWHAUBBT-SQDQPZCFSA-N","smiles":"CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C1=NC(=CS1)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC2=NC(=C(O2)C)C(=O)N[C@@H](CC(C)C)C(=O)NC(=C)C3=NC(=CO3)C(=O)N[C@@H](C)C(=O)NCC4=NC(=CS4)C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)C5=C(OC(=N5)C(=C)NC(=O)[C@H](C(C)C)NC(=O)C6=C(OC(=N6)[C@H](C)NC(=O)C)C)C","cluster_id":4859,"node_id":3502,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C72H97N19O20S2/c1-19-33(10)53(89-67(105)56-40(17)111-70(91-56)37(14)79-63(101)51(31(6)7)87-66(104)55-39(16)110-69(90-55)36(13)76-41(18)93)64(102)82-43(21-30(4)5)71-85-47(28-113-71)61(99)83-44(25-92)58(96)74-22-48(94)73-23-49-86-54(38(15)109-49)65(103)81-42(20-29(2)3)59(97)78-35(12)68-84-45(26-108-68)60(98)77-34(11)57(95)75-24-50-80-46(27-112-50)62(100)88-52(32(8)9)72(106)107/h26-34,36,42-44,51-53,92H,12,14,19-25H2,1-11,13,15-18H3,(H,73,94)(H,74,96)(H,75,95)(H,76,93)(H,77,98)(H,78,97)(H,79,101)(H,81,103)(H,82,102)(H,83,99)(H,87,104)(H,88,100)(H,89,105)(H,106,107)/t33-,34-,36-,42-,43-,44-,51-,52-,53-/m0/s1","m_plus_h":"1612.6672","m_plus_na":"1634.6491","origin_reference":{"doi":"10.7164/antibiotics.54.1045","pmid":11858659,"authors":"Igarashi, Y; Kan, Y; Fujii, K; Fujita, T; Harada, K; Naoki, H; Tabata, H; Onaka, H; Furumai, T","title":"Goadsporin, a chemical substance which promotes secondary metabolism and Morphogenesis in streptomycetes. II. Structure determination","journal":"Journal of Antibiotics","year":2001,"volume":"54","issue":"12","pages":"1045-1053"},"origin_organism":{"id":4597,"type":"Bacterium","genus":"Streptomyces","species":"sp. TP-A0584","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":["10.1002/anie.201612103"],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.7164/antibiotics.54.1045","structure_smiles":"CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C1=NC(=CS1)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC2=NC(=C(O2)C)C(=O)N[C@@H](CC(C)C)C(=O)NC(=C)C3=NC(=CO3)C(=O)N[C@@H](C)C(=O)NCC4=NC(=CS4)C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)C5=C(OC(=N5)C(=C)NC(=O)[C@H](C(C)C)NC(=O)C6=C(OC(=N6)[C@H](C)NC(=O)C)C)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0000565"},{"external_db_name":"npmrd","external_db_code":"NP0004042"}],"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](N=C(O)C1=C(C)OC(=N1)C(=C)N=C(O)[C@@H](N=C(O)C1=C(C)OC(=N1)[C@H](C)N=C(C)O)C(C)C)C(O)=N[C@@H](CC(C)C)C1=NC(=CS1)C(O)=N[C@@H](CO)C(O)=NCC(O)=NCC1=NC(C(O)=N[C@@H](CC(C)C)C(O)=NC(=C)C2=NC(=CO2)C(O)=N[C@@H](C)C(O)=NCC2=NC(=CS2)C(O)=N[C@@H](C(C)C)C(O)=O)=C(C)O1","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=JYUWJUDWHAUBBT-SQDQPZCFSA-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":["2,4,5-trisubstituted oxazoles","2,4-disubstituted oxazoles","2,4-disubstituted thiazoles","Alcohols and polyols","Alpha amino acids and derivatives","Amino acids and derivatives","Amino acids, peptides, and analogues","Azacyclic compounds","Azoles","Carbonyl compounds","Carboximidic acids","Carboximidic acids and derivatives","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Heteroaromatic compounds","Hydrocarbon derivatives","Monocarboxylic acids and derivatives","N-acyl-alpha amino acids","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","Oxacyclic compounds","Oxazoles","Peptides","Primary alcohols","Propargyl-type 1,3-dipolar organic compounds","Thiazoles","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 peptides. 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Oxazole is a five-membered aromatic heterocycle with one  oxygen, one nitrogen, and three carbon atoms. Isomers include 1,2-oxazole and 1,3-oxazole."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002638","name":"2,4-disubstituted oxazoles","chemont_id":"CHEMONTID:0002638","description":"Compounds containing an oxazole ring substituted at positions 2 and 4 only. Oxazole is a five-membered aromatic heterocycle with one  oxygen, one nitrogen, and three carbon atoms. 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They contain at least one carbon atom and heteroatom."},{"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/C0000278","name":"Organonitrogen compounds","chemont_id":"CHEMONTID:0000278","description":"Organic compounds containing a nitrogen atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000286","name":"Primary alcohols","chemont_id":"CHEMONTID:0000286","description":"Compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl)."}],"molecular_framework":"Aromatic heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["valine derivative (CHEBI:27267)","N-acyl-amino acid (CHEBI:51569)","oxazole (CHEBI:35790)","thiazoles (CHEBI:48901)","organic aromatic compound (CHEBI:33659)","dipolar compound (CHEBI:51151)","oxacycle (CHEBI:38104)","monocarboxylic acid (CHEBI:25384)","organonitrogen heterocyclic compound (CHEBI:38101)","carboxylic acid (CHEBI:33575)","carboximidic acid (CHEBI:48378)","carbonyl compound (CHEBI:36586)","organic molecule (CHEBI:72695)","organic oxide (CHEBI:25701)","organonitrogen compound (CHEBI:35352)","primary alcohol (CHEBI:15734)","peptide (CHEBI:16670)","chemical entity (CHEBI:24431)","organic acid (CHEBI:64709)","organooxygen compound (CHEBI:36963)","organic heterocyclic compound (CHEBI:24532)","azole (CHEBI:68452)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","nitrogen molecular entity (CHEBI:51143)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","carboxylic acid anion (CHEBI:29067)","amino acid (CHEBI:33709)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Linear peptides","RiPPs"],"pathway_results":["Amino acids and Peptides"],"superclass_results":["Oligopeptides"]}}