{"id":25232,"npaid":"NPA025232","original_name":"Thiocladospolide A","mol_formula":"C16H26O6S","mol_weight":"346.4450","exact_mass":"346.1450","inchikey":"HFADDBYELHNUNP-BNOWGMLFSA-N","smiles":"C[C@@H]1CCCCCCC(=O)C[C@@H](C(=O)O1)SC[C@H](C(=O)OC)O","cluster_id":16,"node_id":16,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C16H26O6S/c1-11-7-5-3-4-6-8-12(17)9-14(16(20)22-11)23-10-13(18)15(19)21-2/h11,13-14,18H,3-10H2,1-2H3/t11-,13-,14+/m1/s1","m_plus_h":"347.1523","m_plus_na":"369.1342","origin_reference":{"doi":"10.1021/acs.jnatprod.8b01091","pmid":31038952,"authors":"Zhang FZ; Li XM; Yang SQ; Meng LH; Wang BG","title":"Thiocladospolides A-D, 12-Membered Macrolides from the Mangrove-Derived Endophytic Fungus Cladosporium cladosporioides MA-299 and Structure Revision of Pandangolide 3.","journal":"Journal of Natural Products","year":2019,"volume":"82","issue":"6","pages":"1535-1541"},"origin_organism":{"id":9116,"type":"Fungus","genus":"Cladosporium","species":"cladosporioides MA-299","taxon":{"id":643,"name":"Cladosporium","rank":"genus","taxon_db":"mycobank","external_id":"7681","ncbi_id":5498,"ancestors":[{"id":599,"name":"Eukarya","rank":"domain","taxon_db":"mycobank","external_id":"0","ncbi_id":2759},{"id":600,"name":"Fungi","rank":"kingdom","taxon_db":"mycobank","external_id":"90157","ncbi_id":4751},{"id":617,"name":"Ascomycota","rank":"phylum","taxon_db":"mycobank","external_id":"90031","ncbi_id":4890},{"id":618,"name":"Dothideomycetes","rank":"class","taxon_db":"mycobank","external_id":"501481","ncbi_id":147541},{"id":626,"name":"Capnodiales","rank":"order","taxon_db":"mycobank","external_id":"90464","ncbi_id":134362},{"id":642,"name":"Cladosporiaceae","rank":"family","taxon_db":"mycobank","external_id":"816548","ncbi_id":452563}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/acs.jnatprod.8b01091","structure_smiles":"C[C@@H]1CCCCCCC(=O)C[C@@H](C(=O)O1)SC[C@H](C(=O)OC)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0019653"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000147","name":"Macrolides and analogues","chemont_id":"CHEMONTID:0000147","description":"Organic compounds containing a lactone ring of at least twelve members."},"smiles":"[H][C@@](O)(CS[C@@]1([H])CC(=O)CCCCCC[C@@]([H])(C)OC1=O)C(=O)OC","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=HFADDBYELHNUNP-BNOWGMLFSA-N","subclass":null,"ancestors":["Alcohols and polyols","Carbohydrates and carbohydrate conjugates","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Cyclic ketones","Dialkylthioethers","Dicarboxylic acids and derivatives","Hydrocarbon derivatives","Ketones","Lactones","Macrolides and analogues","Methyl esters","Monosaccharides","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Organosulfur compounds","Oxacyclic compounds","Phenylpropanoids and polyketides","Secondary alcohols","Sulfenyl compounds","Thioethers"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000261","name":"Phenylpropanoids and polyketides","chemont_id":"CHEMONTID:0000261","description":"Organic compounds that are synthesized either from the amino acid phenylalanine (phenylpropanoids) or the decarboxylative condensation of malonyl-CoA (polyketides). 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These are organic compounds containing a lactone ring of at least twelve members.","substituents":["Macrolide","Monosaccharide","Dicarboxylic acid or derivatives","Methyl ester","Cyclic ketone","Secondary alcohol","Lactone","Ketone","Carboxylic acid ester","Oxacycle","Organoheterocyclic compound","Dialkylthioether","Sulfenyl compound","Thioether","Carboxylic acid derivative","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Organosulfur compound","Organooxygen compound","Carbonyl group","Alcohol","Aliphatic heteromonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000147","name":"Macrolides and analogues","chemont_id":"CHEMONTID:0000147","description":"Organic compounds containing a lactone ring of at least twelve members."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001540","name":"Monosaccharides","chemont_id":"CHEMONTID:0001540","description":"Compounds containing one carbohydrate unit not glycosidically linked to another such unit, and no set of two or more glycosidically linked carbohydrate units. Monosaccharides have the general formula CnH2nOn."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000346","name":"Dicarboxylic acids and derivatives","chemont_id":"CHEMONTID:0000346","description":"Organic compounds containing exactly two carboxylic acid groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003416","name":"Methyl esters","chemont_id":"CHEMONTID:0003416","description":"Organic compounds containing a carboxyl group that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=H or organyl group and R'=methyl group."},{"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/C0000050","name":"Lactones","chemont_id":"CHEMONTID:0000050","description":"Cyclic esters of hydroxy carboxylic acids, containing a 1-oxacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003487","name":"Cyclic ketones","chemont_id":"CHEMONTID:0003487","description":"Organic compounds containing a ketone that is conjugated to a cyclic moiety."},{"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/C0004140","name":"Oxacyclic compounds","chemont_id":"CHEMONTID:0004140","description":"Organic compounds containing an heterocycle with at least one oxygen atom linked to a ring carbon."},{"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/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 heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["monosaccharide (CHEBI:35381)","dicarboxylic acid (CHEBI:35692)","carboxylic ester (CHEBI:33308)","secondary alcohol (CHEBI:35681)","lactone (CHEBI:25000)","cyclic ketone (CHEBI:3992)","organosulfur compound (CHEBI:33261)","oxacycle (CHEBI:38104)","aliphatic sulfide (CHEBI:22327)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","macrolide (CHEBI:25106)","chemical entity (CHEBI:24431)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","carbohydrates and carbohydrate derivatives (CHEBI:78616)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","organic heterocyclic compound (CHEBI:24532)","carbonyl compound (CHEBI:36586)","ketone (CHEBI:17087)","organic sulfide (CHEBI:16385)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Dicarboxylic acids (FA0117)","Macrolides and lactone polyketides (PK04)"]},"npclassifier":{"isglycoside":false,"class_results":["Macrolide lactones"],"pathway_results":["Polyketides"],"superclass_results":["Macrolides"]}}