{"id":2918,"npaid":"NPA002918","original_name":"Cyslabdan","mol_formula":"C25H41NO5S","mol_weight":"467.6720","exact_mass":"467.2705","inchikey":"PSUMRJNLBIVEFF-SOJAJMJSSA-N","smiles":"C=C/C(C)=C/C[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2C[C@H](O)[C@@]1(O)CSC[C@H](NC(C)=O)C(=O)O","cluster_id":1675,"node_id":1369,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C25H41NO5S/c1-7-16(2)9-10-19-24(6)12-8-11-23(4,5)20(24)13-21(28)25(19,31)15-32-14-18(22(29)30)26-17(3)27/h7,9,18-21,28,31H,1,8,10-15H2,2-6H3,(H,26,27)(H,29,30)/b16-9+/t18-,19+,20-,21-,24+,25+/m0/s1","m_plus_h":"468.2778","m_plus_na":"490.2597","origin_reference":{"doi":"10.1038/ja.2008.102","pmid":18305353,"authors":"Fukumoto, Atsushi; Kim, Yong-Pil; Hanaki, Hideaki; Shiomi, Kazuro; Tomoda, Hiroshi; Ōmura, Satoshi","title":"Cyslabdan, a New Potentiator of Imipenem Activity against Methicillin-resistant Staphylococcus aureus, Produced by Streptomyces sp. K04-0144","journal":"Journal of Antibiotics","year":2008,"volume":"61","issue":"1","pages":"7-10"},"origin_organism":{"id":1855,"type":"Bacterium","genus":"Streptomyces","species":"sp. K04-0144","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":[{"reference_doi":"10.1248/cpb.c16-00382","structure_smiles":"C=C/C(C)=C/C[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2C[C@H](O)[C@@]1(O)CSC[C@H](NC(C)=O)C(=O)O"}],"mol_structures":[{"current_structure":false,"reference_doi":"10.1038/ja.2008.102","structure_smiles":"C/C(=C\\C[C@@H]1[C@]2(CCCC([C@@H]2C[C@@H]([C@@]1(CSC[C@@H](C(=O)O)NC(=O)C)O)O)(C)C)C)/C=C","is_reassignment":false,"version":1},{"current_structure":true,"reference_doi":"10.1248/cpb.c16-00382","structure_smiles":"C=C/C(C)=C/C[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2C[C@H](O)[C@@]1(O)CSC[C@H](NC(C)=O)C(=O)O","is_reassignment":true,"version":2}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0007612"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000259","name":"Prenol lipids","chemont_id":"CHEMONTID:0000259","description":"Lipids synthesized from the five-carbon-unit precursors isopentenyl diphosphate and dimethylallyl diphosphate."},"smiles":"CC(=O)N[C@@H](CSC[C@@]1(O)[C@@H](O)C[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C\\C=C(/C)C=C)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=PSUMRJNLBIVEFF-RIVHMUOTSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001551","name":"Diterpenoids","chemont_id":"CHEMONTID:0001551","description":"Terpene compounds formed by four isoprene units."},"ancestors":["1,2-diols","Acetamides","Alcohols and polyols","Alpha amino acids and derivatives","Amino acids and derivatives","Amino acids, peptides, and analogues","Branched fatty acids","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Cyclic alcohols and derivatives","Cysteine and derivatives","Dialkylthioethers","Diterpenoids","Fatty Acyls","Fatty acids and conjugates","Hydrocarbon derivatives","Hydroxy fatty acids","Lipids and lipid-like molecules","Monocarboxylic acids and derivatives","N-acyl-L-alpha-amino acids","N-acyl-alpha amino acids","N-acyl-alpha amino acids and derivatives","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Organosulfur compounds","Polyols","Prenol lipids","Secondary alcohols","Secondary carboxylic acid amides","Sulfenyl compounds","Tertiary alcohols","Thioethers"],"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 diterpenoids. These are terpene compounds formed by four isoprene units.","substituents":["Diterpenoid","Labdane diterpenoid","N-acyl-alpha amino acid or derivatives","N-acyl-alpha-amino acid","N-acyl-l-alpha-amino acid","Cysteine or derivatives","Alpha-amino acid or derivatives","Branched fatty acid","Hydroxy fatty acid","Fatty acyl","Acetamide","Cyclic alcohol","Tertiary alcohol","Secondary carboxylic acid amide","Secondary alcohol","Carboxamide group","1,2-diol","Carboxylic acid derivative","Carboxylic acid","Dialkylthioether","Sulfenyl compound","Thioether","Monocarboxylic acid or derivatives","Hydrocarbon derivative","Alcohol","Organic nitrogen compound","Organic oxide","Organic oxygen compound","Organopnictogen compound","Carbonyl group","Organosulfur compound","Organooxygen compound","Organonitrogen compound","Aliphatic homopolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001551","name":"Diterpenoids","chemont_id":"CHEMONTID:0001551","description":"Terpene compounds formed by four isoprene units."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004148","name":"N-acyl-L-alpha-amino acids","chemont_id":"CHEMONTID:0004148","description":"N-acylated alpha amino acids which have the L-configuration of the alpha-carbon atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004313","name":"Cysteine and derivatives","chemont_id":"CHEMONTID:0004313","description":"Compounds containing cysteine or a derivative thereof resulting from reaction of cysteine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000338","name":"Branched fatty acids","chemont_id":"CHEMONTID:0000338","description":"Fatty acids containing a branched chain."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000341","name":"Hydroxy fatty acids","chemont_id":"CHEMONTID:0000341","description":"Fatty acids in which the chain bears a hydroxyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001670","name":"Tertiary alcohols","chemont_id":"CHEMONTID:0001670","description":"Compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H )."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003922","name":"Acetamides","chemont_id":"CHEMONTID:0003922","description":"Organic compounds with the general formula RNHC(=O)CH3, where R= organyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002467","name":"1,2-diols","chemont_id":"CHEMONTID:0002467","description":"Polyols containing an alcohol group at two adjacent positions."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001663","name":"Secondary carboxylic acid amides","chemont_id":"CHEMONTID:0001663","description":"Compounds containing a secondary carboxylic acid amide functional group, with the general structure RC(=O)N(R')H (R,R'=alkyl, aryl)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001661","name":"Secondary alcohols","chemont_id":"CHEMONTID:0001661","description":"Compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001292","name":"Cyclic alcohols and derivatives","chemont_id":"CHEMONTID:0001292","description":"Organic compounds containing an aliphatic ring substituted with at least one hydroxyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003260","name":"Sulfenyl compounds","chemont_id":"CHEMONTID:0003260","description":"Organosulfur compounds a sulfenyl group with the general formula RS (R = organyl)."},{"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/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/C0003862","name":"Dialkylthioethers","chemont_id":"CHEMONTID:0003862","description":"Organosulfur compounds containing a thioether group that is substituted by two alkyl groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004557","name":"Organopnictogen compounds","chemont_id":"CHEMONTID:0004557","description":"Compounds containing a bond between carbon a pnictogen atom. Pnictogens are p-block element atoms that are in the group 15 of the periodic table."},{"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/C0001831","name":"Carbonyl compounds","chemont_id":"CHEMONTID:0001831","description":"Organic compounds containing a carbonyl group, with the general structure RC(=O)R', where R=organyl, R'=H, N, O, organyl group or halide 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":["N-acyl-L-alpha-amino acid (CHEBI:48927)","cysteine derivative (CHEBI:23509)","branched-chain fatty acid (CHEBI:35819)","hydroxy fatty acid (CHEBI:24654)","tertiary alcohol (CHEBI:26878)","acetamides (CHEBI:22160)","polyol (CHEBI:26191)","carboxamide (CHEBI:37622)","secondary alcohol (CHEBI:35681)","organic hydroxy compound (CHEBI:33822)","organosulfur compound (CHEBI:33261)","carboxylic acid (CHEBI:33575)","carboxylic acid anion (CHEBI:29067)","carbonyl compound (CHEBI:36586)","aliphatic sulfide (CHEBI:22327)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organic oxide (CHEBI:25701)","organonitrogen compound (CHEBI:35352)","organic molecule (CHEBI:72695)","diterpenoid (CHEBI:23849)","chemical entity (CHEBI:24431)","organooxygen compound (CHEBI:36963)","amino acid (CHEBI:33709)","peptide (CHEBI:16670)","N-acyl-amino acid (CHEBI:51569)","lipid (CHEBI:18059)","monocarboxylic acid (CHEBI:25384)","oxygen molecular entity (CHEBI:25806)","alcohol (CHEBI:30879)","amide (CHEBI:32988)","organic sulfide (CHEBI:16385)","nitrogen molecular entity (CHEBI:51143)","ether lipid (CHEBI:64611)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Branched fatty acids (FA0102)","Hydroxy fatty acids (FA0105)","C20 isoprenoids (diterpenes) (PR0104)","Fatty Acyls (FA)","Fatty Acids and Conjugates (FA01)","Prenol Lipids (PR)"]},"npclassifier":{"isglycoside":false,"class_results":["Labdane diterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Diterpenoids"]}}