{"id":9537,"npaid":"NPA009537","original_name":"WS1279","mol_formula":"C70H129N7O13S","mol_weight":"1308.9050","exact_mass":"1307.9369","inchikey":"GXPSOMLVJGVBBF-UHFFFAOYSA-N","smiles":"CCCCCCCCCCCCCCCC(=O)CCC(CC(=O)CCCCCCCCCCCCCCC)CSCC(C(=O)NC(CC(=O)N)C(=O)NC(CO)C(=O)NCC(=O)NCC(=O)NC(CO)C(=O)O)NC(=O)CCCCCCCCCCCCCCC","cluster_id":3940,"node_id":2848,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C70H129N7O13S/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-57(80)47-46-56(48-58(81)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)54-91-55-62(75-64(83)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)69(88)76-59(49-63(71)82)68(87)77-60(52-78)67(86)73-50-65(84)72-51-66(85)74-61(53-79)70(89)90/h56,59-62,78-79H,4-55H2,1-3H3,(H2,71,82)(H,72,84)(H,73,86)(H,74,85)(H,75,83)(H,76,88)(H,77,87)(H,89,90)","m_plus_h":"1308.9442","m_plus_na":"1330.9261","origin_reference":{"doi":"10.7164/antibiotics.46.1699","pmid":8270492,"authors":"Tanaka; Hori; Sakai; Ueda; Goto; Okuhara; Tsuda; Okada","title":"WS1279, a novel lipopeptide isolated from Streptomyces willmorei. Biological activities","journal":"Journal of Antibiotics","year":1993,"volume":"46","issue":"11","pages":"1699-1706"},"origin_organism":{"id":3884,"type":"Bacterium","genus":"Streptomyces","species":"willmorei No. 1279","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":"10.7164/antibiotics.46.1699","structure_smiles":"CCCCCCCCCCCCCCCC(=O)CCC(CC(=O)CCCCCCCCCCCCCCC)CSCC(C(=O)NC(CC(=O)N)C(=O)NC(CO)C(=O)NCC(=O)NCC(=O)NC(CO)C(=O)O)NC(=O)CCCCCCCCCCCCCCC","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0022840"}],"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":"CCCCCCCCCCCCCCCC(O)=NC(CSCC(CCC(=O)CCCCCCCCCCCCCCC)CC(=O)CCCCCCCCCCCCCCC)C(O)=NC(CC(O)=N)C(O)=NC(CO)C(O)=NCC(O)=NCC(O)=NC(CO)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=GXPSOMLVJGVBBF-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":["Alcohols and polyols","Alpha amino acids and derivatives","Amino acids and derivatives","Amino acids, peptides, and analogues","Beta hydroxy acids and derivatives","Carbonyl compounds","Carboximidic acids","Carboximidic acids and derivatives","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Dialkylthioethers","Hydrocarbon derivatives","Hydroxy acids and derivatives","Ketones","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","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Organosulfur compounds","Peptides","Primary alcohols","Propargyl-type 1,3-dipolar organic compounds","Serine and derivatives","Sulfenyl compounds","Thioethers"],"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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They contain at least one carbon atom and heteroatom."}],"molecular_framework":"Aliphatic acyclic compounds","external_descriptors":[],"predicted_chebi_terms":["N-acyl-amino acid (CHEBI:51569)","serine derivative (CHEBI:26649)","3-hydroxy carboxylic acid (CHEBI:61355)","ketone (CHEBI:17087)","organosulfur compound (CHEBI:33261)","dipolar compound (CHEBI:51151)","carbonyl compound (CHEBI:36586)","aliphatic sulfide (CHEBI:22327)","carboxylic acid (CHEBI:33575)","carboxylic acid anion (CHEBI:29067)","carboximidic acid (CHEBI:48378)","primary alcohol (CHEBI:15734)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organonitrogen compound (CHEBI:35352)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","peptide (CHEBI:16670)","chemical entity (CHEBI:24431)","organooxygen compound (CHEBI:36963)","amino acid (CHEBI:33709)","hydroxy carboxylic acid (CHEBI:24669)","oxygen molecular entity (CHEBI:25806)","organic sulfide (CHEBI:16385)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","nitrogen molecular entity (CHEBI:51143)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["N-acyl amines"],"pathway_results":["Fatty acids"],"superclass_results":["Fatty amides"]}}