{"id":12824,"npaid":"NPA012824","original_name":"Suncheonoside A","mol_formula":"C19H28O7S","mol_weight":"400.4930","exact_mass":"400.1556","inchikey":"JPPAKLKWLNRDOZ-KWYAYSQOSA-N","smiles":"C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(C(=C(C(=C2C(=O)SC)C(C)C)C)O)C)O)O)O","cluster_id":4748,"node_id":3447,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C19H28O7S/c1-7(2)11-8(3)13(20)9(4)17(12(11)18(24)27-6)26-19-16(23)15(22)14(21)10(5)25-19/h7,10,14-16,19-23H,1-6H3/t10-,14-,15+,16+,19-/m0/s1","m_plus_h":"401.1629","m_plus_na":"423.1448","origin_reference":{"doi":"10.1021/acs.jnatprod.5b00284","pmid":26078114,"authors":"Shin, Bora; Ahn, Seyeon; Noh, Minsoo; Shin, Jongheon; Oh, Dong-Chan","title":"Suncheonosides A-D, Benzothioate Glycosides from a Marine-Derived Streptomyces sp","journal":"Journal of Natural Products","year":2015,"volume":"78","issue":"6","pages":"1390-1396"},"origin_organism":{"id":3898,"type":"Bacterium","genus":"Streptomyces","species":"sp.","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/acs.jnatprod.5b00284","structure_smiles":"C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(C(=C(C(=C2C(=O)SC)C(C)C)C)O)C)O)O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0014286"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000323","name":"Organooxygen compounds","chemont_id":"CHEMONTID:0000323","description":"Organic compounds containing a bond between a carbon atom and an oxygen atom."},"smiles":"CSC(=O)c1c(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)c(C)c(O)c(C)c1C(C)C","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=JPPAKLKWLNRDOZ-KWYAYSQOSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000011","name":"Carbohydrates and carbohydrate conjugates","chemont_id":"CHEMONTID:0000011","description":"Monosaccharides, disaccharides, oligosaccharides, polysaccharides, and their derivatives."},"ancestors":["Acetals","Alcohols and polyols","Aromatic monoterpenoids","Benzene and substituted derivatives","Benzenoids","Benzoic acids and derivatives","Benzoyl derivatives","Carbohydrates and carbohydrate conjugates","Carbothioic S-esters","Carboxylic acids and derivatives","Chemical entities","Cresols","Cumenes","Ethers","Glycosyl compounds","Hexoses","Hydrocarbon derivatives","Lipids and lipid-like molecules","Monocyclic monoterpenoids","Monosaccharides","Monoterpenoids","O-glycosyl compounds","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Organosulfur compounds","Ortho cresols","Oxacyclic compounds","Oxanes","Phenol ethers","Phenolic glycosides","Phenols","Phenoxy compounds","Phenylpropanes","Polyols","Prenol lipids","Secondary alcohols","Sulfenyl compounds","Thiobenzoic acids and derivatives","Thiocarboxylic acids and derivatives","Thioesters","Xylenes","m-Xylenes"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004603","name":"Organic oxygen compounds","chemont_id":"CHEMONTID:0004603","description":"Organic compounds that contain one or more oxygen atoms."},"description":"This compound belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.","substituents":["Phenolic glycoside","Hexose monosaccharide","O-glycosyl compound","P-cymene","Aromatic monoterpenoid","Monocyclic monoterpenoid","Monoterpenoid","Benzoic acid or derivatives","Cumene","Phenylpropane","Thiobenzoic acid or derivatives","Phenoxy compound","M-xylene","Benzoyl","Xylene","O-cresol","Phenol ether","Phenol","Monocyclic benzene moiety","Oxane","Monosaccharide","Benzenoid","Thiocarboxylic acid ester","Carbothioic s-ester","Secondary alcohol","Sulfenyl compound","Organoheterocyclic compound","Oxacycle","Thiocarboxylic acid or derivatives","Acetal","Carboxylic acid derivative","Polyol","Organic oxide","Alcohol","Hydrocarbon derivative","Organosulfur compound","Aromatic heteromonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004165","name":"Phenolic glycosides","chemont_id":"CHEMONTID:0004165","description":"Organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose."},"intermediate_nodes":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002105","name":"Glycosyl compounds","chemont_id":"CHEMONTID:0002105","description":"Carbohydrate derivatives in which a sugar group is bonded through its anomeric carbon to another group via a C-, S-,N-,O-, or Se- glycosidic bond."}],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001498","name":"Hexoses","chemont_id":"CHEMONTID:0001498","description":"Monosaccharides in which the sugar unit is a is a six-carbon containing moeity."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002207","name":"O-glycosyl compounds","chemont_id":"CHEMONTID:0002207","description":"Glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000051","name":"Aromatic monoterpenoids","chemont_id":"CHEMONTID:0000051","description":"Monoterpenoids containing at least one aromatic ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001563","name":"Monocyclic monoterpenoids","chemont_id":"CHEMONTID:0001563","description":"Monoterpenoids containing 1 ring in the isoprene chain."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000176","name":"Benzoic acids and derivatives","chemont_id":"CHEMONTID:0000176","description":"Organic compounds containing a carboxylic acid substituent attached to a benzene ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002361","name":"Thiobenzoic acids and derivatives","chemont_id":"CHEMONTID:0002361","description":"Organic compounds containing thiobenzoic acid or a derivative thereof."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000355","name":"Cumenes","chemont_id":"CHEMONTID:0000355","description":"Aromatic compounds containing a prop-2-ylbenzene moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002811","name":"Phenylpropanes","chemont_id":"CHEMONTID:0002811","description":"Organic compounds containing a phenylpropane moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004209","name":"m-Xylenes","chemont_id":"CHEMONTID:0004209","description":"Aromatic compounds that contain a m-xylene moiety, which is a monocyclic benzene carrying exactly two methyl groups at the 1- and 3-positions."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000321","name":"Benzoyl derivatives","chemont_id":"CHEMONTID:0000321","description":"Organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004742","name":"Phenoxy compounds","chemont_id":"CHEMONTID:0004742","description":"Aromatic compounds contaning a phenoxy group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001274","name":"Ortho cresols","chemont_id":"CHEMONTID:0001274","description":"Organic compounds containing an ortho-cresol moiety, which consists of a benzene bearing one hydroxyl group at ring positions 1 and 2, respectively."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002341","name":"Phenol ethers","chemont_id":"CHEMONTID:0002341","description":"Aromatic compounds containing an ether group substituted with a benzene ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002012","name":"Oxanes","chemont_id":"CHEMONTID:0002012","description":"Compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001200","name":"Thioesters","chemont_id":"CHEMONTID:0001200","description":"Organic compounds containing an ester of thiocarboxylic acid, with the general structure RC(=S)XR' (R=H, alkyl, aryl; R'=alkyl, aryl; X=O,S)."},{"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/C0003872","name":"Carbothioic S-esters","chemont_id":"CHEMONTID:0003872","description":"Ester derivatives of carbothioic S-acids, with the general structure RSC(=O)R' where R = organyl group and R' = H or organyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002286","name":"Polyols","chemont_id":"CHEMONTID:0002286","description":"Organic compounds containing more than one hydroxyl groups."},{"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/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."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001656","name":"Acetals","chemont_id":"CHEMONTID:0001656","description":"Compounds having the structure R2C(OR')2 ( R' not Hydrogen) and thus diethers of geminal diols. Originally, the term was confined to derivatives of aldehydes (one R = H), but it now applies equally to derivatives of ketones (neither R = H ). Mixed acetals have different R' groups."},{"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/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."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003940","name":"Organic oxides","chemont_id":"CHEMONTID:0003940","description":"Organic compounds containing an oxide group."}],"molecular_framework":"Aromatic heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["hexose (CHEBI:18133)","glycoside (CHEBI:24400)","monoterpenoid (CHEBI:25409)","carbonyl compound (CHEBI:36586)","benzenes (CHEBI:22712)","organosulfur compound (CHEBI:33261)","alkylbenzene (CHEBI:38976)","xylene (CHEBI:27338)","hydroxytoluene (CHEBI:24751)","aromatic ether (CHEBI:35618)","oxanes (CHEBI:46942)","thiocarboxylic ester (CHEBI:26959)","secondary alcohol (CHEBI:35681)","polyol (CHEBI:26191)","organooxygen compound (CHEBI:36963)","acetal (CHEBI:59769)","oxacycle (CHEBI:38104)","organic molecule (CHEBI:72695)","organic oxide (CHEBI:25701)","chemical entity (CHEBI:24431)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","carbohydrates and carbohydrate derivatives (CHEBI:78616)","monosaccharide (CHEBI:35381)","lipid (CHEBI:18059)","ether lipid (CHEBI:64611)","benzenoid aromatic compound (CHEBI:33836)","phenols (CHEBI:33853)","methoxybenzene (CHEBI:51683)","organic heterocyclic compound (CHEBI:24532)","thiocarboxylic acid (CHEBI:33307)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","ether (CHEBI:25698)"],"classification_version":"2.1","predicted_lipidmaps_terms":["C10 isoprenoids (monoterpenes) (PR0102)","Prenol Lipids (PR)"]},"npclassifier":{"isglycoside":true,"class_results":["Simple aromatic polyketides"],"pathway_results":["Polyketides"],"superclass_results":["Aromatic polyketides"]}}