{"id":5033,"npaid":"NPA005033","original_name":"Clethramycin","mol_formula":"C63H99N3O18S","mol_weight":"1218.5550","exact_mass":"1217.6644","inchikey":"OQRILZSNZMAVTK-MZAOIEPISA-N","smiles":"CC(/C=C/CC/C=C/C=C/C=C(\\C)/C(=O)O)C(C(C)C(/C=C/C=C/C=C/C=C/C=C/C=C/CC(C(C)C(=O)CC(CC(/C=C/CC(CC(CC(/C=C/CC(CC(/C=C/CC(CC(CCCN=C(N)N)O)O)O)O)O)O)O)O)O)OS(=O)(=O)O)O)O","cluster_id":892,"node_id":773,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C63H99N3O18S/c1-45(27-19-15-11-10-12-16-20-28-46(2)62(79)80)61(78)48(4)58(76)36-21-17-13-8-6-5-7-9-14-18-22-37-60(84-85(81,82)83)47(3)59(77)44-57(75)43-54(72)34-25-33-53(71)42-56(74)41-52(70)32-24-31-50(68)39-49(67)29-23-30-51(69)40-55(73)35-26-38-66-63(64)65/h5-10,12-14,16-25,27-29,32,34,36,45,47-58,60-61,67-76,78H,11,15,26,30-31,33,35,37-44H2,1-4H3,(H,79,80)(H4,64,65,66)(H,81,82,83)/b7-5+,8-6+,12-10+,14-9+,17-13+,20-16+,22-18+,27-19+,29-23+,32-24+,34-25+,36-21+,46-28+","m_plus_h":"1218.6717","m_plus_na":"1240.6536","origin_reference":{"doi":"10.7164/antibiotics.56.705","pmid":14563160,"authors":"IGARASHI, YASUHIRO; IWASHITA, TAKASHI; FUJITA, TSUYOSHI; NAOKI, HIDEO; YAMAKAWA, TAKASHI; YOSHIDA, RYUJI; FURUMAI, TAMOTSU","title":"Clethramycin, a New Inhibitor of Pollen Tube Growth with Antifungal Activity from Streptomyces hygroscopicus TP-A0623 II. Physico-chemical Properties and Structure Determination","journal":"Journal of Antibiotics","year":2003,"volume":"56","issue":"8","pages":"705-708"},"origin_organism":{"id":454,"type":"Bacterium","genus":"Streptomyces","species":"hygroscopicus","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.56.705","structure_smiles":"CC(/C=C/CC/C=C/C=C/C=C(\\C)/C(=O)O)C(C(C)C(/C=C/C=C/C=C/C=C/C=C/C=C/CC(C(C)C(=O)CC(CC(/C=C/CC(CC(CC(/C=C/CC(CC(/C=C/CC(CC(CCCN=C(N)N)O)O)O)O)O)O)O)O)O)OS(=O)(=O)O)O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0002498"},{"external_db_name":"npmrd","external_db_code":"NP0004919"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003909","name":"Fatty Acyls","chemont_id":"CHEMONTID:0003909","description":"Organic molecules synthesized by chain elongation of an acetyl-CoA primer with malonyl-CoA (or methylmalonyl-CoA) groups that might contain a cyclic functionality and/or are substituted with heteroatoms."},"smiles":"CC(\\C=C\\CC\\C=C\\C=C\\C=C(/C)C(O)=O)C(O)C(C)C(O)\\C=C\\C=C\\C=C\\C=C\\C=C\\C=C\\CC(OS(O)(=O)=O)C(C)C(=O)CC(O)CC(O)\\C=C\\CC(O)CC(O)CC(O)\\C=C\\CC(O)CC(O)\\C=C\\CC(O)CC(O)CCCN=C(N)N","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=OQRILZSNZMAVTK-MZAOIEPISA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000262","name":"Fatty acids and conjugates","chemont_id":"CHEMONTID:0000262","description":"Aliphatic monocarboxylic acids with a saturated or unsaturated aliphatic tail (with at least 4 Carbon atoms)."},"ancestors":["Alcohols and polyols","Alkyl sulfates","Beta-hydroxy ketones","Branched fatty acids","Carbonyl compounds","Carboximidamides","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Fatty Acyls","Fatty acids and conjugates","Guanidines","Hydrocarbon derivatives","Hydroxy fatty acids","Ketones","Lipids and lipid-like molecules","Methyl-branched fatty acids","Monocarboxylic acids and derivatives","Organic 1,3-dipolar compounds","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organic sulfuric acids and derivatives","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Polyols","Propargyl-type 1,3-dipolar organic compounds","Secondary alcohols","Sulfated fatty acids","Sulfuric acid esters","Sulfuric acid monoesters","Unsaturated fatty acids","Very long-chain fatty acids"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000012","name":"Lipids and lipid-like molecules","chemont_id":"CHEMONTID:0000012","description":"Fatty acids and their derivatives, and substances related biosynthetically or functionally to these compounds."},"description":"This compound belongs to the class of organic compounds known as very long-chain fatty acids. 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Usually, they are saturated and contain only one or more methyl group. 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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."}],"molecular_framework":"Aliphatic acyclic compounds","external_descriptors":[],"predicted_chebi_terms":["alkyl sulfate (CHEBI:29281)","fatty acid derivative (CHEBI:61697)","hydroxy fatty acid (CHEBI:24654)","methyl-branched fatty acid (CHEBI:62499)","unsaturated fatty acid (CHEBI:27208)","sulfuric ester (CHEBI:26819)","beta-hydroxy ketone (CHEBI:55380)","secondary alcohol (CHEBI:35681)","guanidines (CHEBI:24436)","polyol (CHEBI:26191)","dipolar compound (CHEBI:51151)","carboxylic acid (CHEBI:33575)","organonitrogen compound (CHEBI:35352)","monocarboxylic acid (CHEBI:25384)","organic molecule (CHEBI:72695)","organic oxide (CHEBI:25701)","very long-chain fatty acid (CHEBI:27283)","chemical entity (CHEBI:24431)","lipid (CHEBI:18059)","organooxygen compound (CHEBI:36963)","branched-chain fatty acid (CHEBI:35819)","organic acid (CHEBI:64709)","sulfuric acid derivative (CHEBI:37826)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","carbonyl compound (CHEBI:36586)","ketone (CHEBI:17087)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","nitrogen molecular entity (CHEBI:51143)","carboxylic acid anion (CHEBI:29067)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Fatty Acids and Conjugates (FA01)","Hydroxy fatty acids (FA0105)","Branched fatty acids (FA0102)","Unsaturated fatty acids (FA0103)","Fatty Acyls (FA)"]},"npclassifier":{"isglycoside":false,"class_results":["Unsaturated fatty acids"],"pathway_results":["Fatty acids"],"superclass_results":["Fatty Acids and Conjugates"]}}