{"id":3857,"npaid":"NPA003857","original_name":"(2S,3R,4R)-2-(3,4-Dihydroxyphenyl)oxolane-3,4-diol","mol_formula":"C10H12O5","mol_weight":"212.2010","exact_mass":"212.0685","inchikey":"WAMIDUQDFSIAFF-BBBLOLIVSA-N","smiles":"C1[C@H]([C@H]([C@@H](O1)C2=CC(=C(C=C2)O)O)O)O","cluster_id":2078,"node_id":1662,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C10H12O5/c11-6-2-1-5(3-7(6)12)10-9(14)8(13)4-15-10/h1-3,8-14H,4H2/t8-,9-,10+/m1/s1","m_plus_h":"213.0758","m_plus_na":"235.0577","origin_reference":{"doi":"10.1016/j.bmcl.2006.08.071","pmid":16950623,"authors":"Femenía-Ríos, Marienca; García-Pajón, Carlos M; Hernández-Galán, Rosario; Macías-Sánchez, Antonio J; Collado, Isidro G","title":"Synthesis and free radical scavenging activity of a novel metabolite from the fungus Colletotrichum gloeosporioides","journal":"Bioorganic and Medicinal Chemistry Letters","year":2006,"volume":"16","issue":"22","pages":"5836-5839"},"origin_organism":{"id":2276,"type":"Fungus","genus":"Colletotrichum","species":"gloeosporioides CECT 20122","taxon":{"id":1106,"name":"Colletotrichum","rank":"genus","taxon_db":"mycobank","external_id":"7737","ncbi_id":5455,"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":879,"name":"Sordariomycetes","rank":"class","taxon_db":"mycobank","external_id":"90350","ncbi_id":147550},{"id":1104,"name":"Glomerellales","rank":"order","taxon_db":"mycobank","external_id":"515429","ncbi_id":1028384},{"id":1105,"name":"Glomerellaceae","rank":"family","taxon_db":"mycobank","external_id":"504454","ncbi_id":681950}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1016/j.bmcl.2006.08.071","structure_smiles":"C1[C@H]([C@H]([C@@H](O1)C2=CC(=C(C=C2)O)O)O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0006550"}],"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":"O[C@@H]1CO[C@H]([C@@H]1O)C1=CC(O)=C(O)C=C1","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=WAMIDUQDFSIAFF-BBBLOLIVSA-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":["1,2-diols","1-hydroxy-2-unsubstituted benzenoids","1-hydroxy-4-unsubstituted benzenoids","Alcohols and polyols","Benzene and substituted derivatives","Benzenediols","Benzenoids","Carbohydrates and carbohydrate conjugates","Catechols","Chemical entities","Dialkyl ethers","Ethers","Glycosyl compounds","Hydrocarbon derivatives","Organic compounds","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Oxolanes","Phenolic glycosides","Phenols","Polyols","Secondary alcohols"],"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. 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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/C0000135","name":"Catechols","chemont_id":"CHEMONTID:0000135","description":"Compounds containing a 1,2-benzenediol moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004647","name":"1-hydroxy-4-unsubstituted benzenoids","chemont_id":"CHEMONTID:0004647","description":"Phenols that are unsubstituted at the 4-position."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004646","name":"1-hydroxy-2-unsubstituted benzenoids","chemont_id":"CHEMONTID:0004646","description":"Phenols that a unsubstituted at the 2-position."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002279","name":"Benzene and substituted derivatives","chemont_id":"CHEMONTID:0002279","description":"Aromatic compounds containing one monocyclic ring system consisting of benzene."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001967","name":"Oxolanes","chemont_id":"CHEMONTID:0001967","description":"Organic compounds containing an oxolane (tetrahydrofuran) ring, which is a saturated aliphatic five-member ring containing one oxygen and five carbon atoms."},{"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/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/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/C0001167","name":"Dialkyl ethers","chemont_id":"CHEMONTID:0001167","description":"Organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups."},{"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":"Aromatic heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["catechols (CHEBI:33566)","phenols (CHEBI:33853)","benzenes (CHEBI:22712)","oxolanes (CHEBI:26912)","secondary alcohol (CHEBI:35681)","polyol (CHEBI:26191)","oxacycle (CHEBI:38104)","ether (CHEBI:25698)","organic molecule (CHEBI:72695)","glycoside (CHEBI:24400)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","benzenediols (CHEBI:33570)","organic heterocyclic compound (CHEBI:24532)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","carbohydrates and carbohydrate derivatives (CHEBI:78616)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":["Shikimates and Phenylpropanoids"],"superclass_results":[]}}