{"id":18652,"npaid":"NPA018652","original_name":"Platencin SL5","mol_formula":"C20H28O3","mol_weight":"316.4410","exact_mass":"316.2038","inchikey":"OTSJYWFBWZYZTG-UTAYDHNUSA-N","smiles":"C[C@@H](CCC[C@]1([C@@H]2C[C@@H]3CC[C@]2(CC3=C)C=CC1=O)C)C(=O)O","cluster_id":112,"node_id":106,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C20H28O3/c1-13(18(22)23)5-4-8-19(3)16-11-15-6-9-20(16,12-14(15)2)10-7-17(19)21/h7,10,13,15-16H,2,4-6,8-9,11-12H2,1,3H3,(H,22,23)/t13-,15-,16-,19-,20+/m0/s1","m_plus_h":"317.2111","m_plus_na":"339.1930","origin_reference":{"doi":"10.1021/np3005985","pmid":23157615,"authors":"Smanski, Michael J.; Casper, Jeffrey; Peterson, Ryan M.; Yu, Zhiguo; Rajski, Scott R.; Shen, Ben","title":"Expression of the Platencin Biosynthetic Gene Cluster in Heterologous Hosts Yielding New Platencin Congeners","journal":"Journal of Natural Products","year":2012,"volume":"75","issue":"12","pages":"2158-2167"},"origin_organism":{"id":1092,"type":"Bacterium","genus":"Streptomyces","species":"lividans K4-114","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":"10.1021/np3005985","structure_smiles":"C[C@@H](CCC[C@]1([C@@H]2C[C@@H]3CC[C@]2(CC3=C)C=CC1=O)C)C(=O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0011268"}],"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":"C[C@@H](CCC[C@@]1(C)[C@@H]2C[C@@H]3CC[C@]2(CC3=C)C=CC1=O)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=OTSJYWFBWZYZTG-UTAYDHNUSA-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":["Branched fatty acids","Carbonyl compounds","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Cyclic ketones","Cyclohexenones","Fatty Acyls","Fatty acids and conjugates","Hydrocarbon derivatives","Ketones","Lipids and lipid-like molecules","Medium-chain fatty acids","Methyl-branched fatty acids","Monocarboxylic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds"],"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 medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.","substituents":["Medium-chain fatty acid","Cyclohexenone","Methyl-branched fatty acid","Branched fatty acid","Cyclic ketone","Ketone","Monocarboxylic acid or derivatives","Carboxylic acid","Carboxylic acid derivative","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Carbonyl group","Aliphatic homopolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003086","name":"Medium-chain fatty acids","chemont_id":"CHEMONTID:0003086","description":"Fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003544","name":"Methyl-branched fatty acids","chemont_id":"CHEMONTID:0003544","description":"Fatty acids with an acyl chain that has a methyl branch. Usually, they are saturated and contain only one or more methyl group. However, branches other than methyl may be present."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004325","name":"Cyclohexenones","chemont_id":"CHEMONTID:0004325","description":"Compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001137","name":"Monocarboxylic acids and derivatives","chemont_id":"CHEMONTID:0001137","description":"Carboxylic acids containing exactly one carboxyl groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001205","name":"Carboxylic acids","chemont_id":"CHEMONTID:0001205","description":"Compounds containing a carboxylic acid group with the formula -C(=O)OH."},{"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/C0004150","name":"Hydrocarbon derivatives","chemont_id":"CHEMONTID:0004150","description":"Derivatives of hydrocarbons obtained by substituting one or more carbon atoms by an heteroatom. They contain at least one carbon atom and heteroatom."}],"molecular_framework":"Aliphatic homopolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["methyl-branched fatty acid (CHEBI:62499)","cyclohexenones (CHEBI:48953)","monocarboxylic acid (CHEBI:25384)","carboxylic acid (CHEBI:33575)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","medium-chain fatty acid (CHEBI:59554)","chemical entity (CHEBI:24431)","lipid (CHEBI:18059)","organooxygen compound (CHEBI:36963)","branched-chain fatty acid (CHEBI:35819)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","carbonyl compound (CHEBI:36586)","ketone (CHEBI:17087)","cyclic ketone (CHEBI:3992)","organic acid (CHEBI:64709)","carboxylic acid anion (CHEBI:29067)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Branched fatty acids (FA0102)","Fatty Acids and Conjugates (FA01)","Fatty Acyls (FA)"]},"npclassifier":{"isglycoside":false,"class_results":["Platensimycin and Platencins"],"pathway_results":["Terpenoids"],"superclass_results":["Diterpenoids"]}}