{"id":19272,"npaid":"NPA019272","original_name":"Orsellide B","mol_formula":"C15H18O8","mol_weight":"326.3010","exact_mass":"326.1002","inchikey":"HKOJVRDYNQSPLM-UHFFFAOYSA-N","smiles":"CC1C(C(=O)C(C(O1)OC)O)OC(=O)C2=C(C=C(C=C2C)O)O","cluster_id":728,"node_id":635,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C15H18O8/c1-6-4-8(16)5-9(17)10(6)14(20)23-13-7(2)22-15(21-3)12(19)11(13)18/h4-5,7,12-13,15-17,19H,1-3H3","m_plus_h":"327.1075","m_plus_na":"349.0894","origin_reference":{"doi":"10.1002/ejoc.200500793","pmid":25855820,"authors":"Schlörke, Oliver; Zeeck, Axel","title":"Orsellides A-E: An Example for 6-Deoxyhexose Derivatives Produced by Fungi","journal":"European Journal of Organic Chemistry","year":2006,"volume":"2006","issue":"4","pages":"1043-1049"},"origin_organism":{"id":822,"type":"Fungus","genus":"Chaetomium","species":"sp. strain G√∂ 100/9","taxon":{"id":1058,"name":"Chaetomium","rank":"genus","taxon_db":"mycobank","external_id":"953","ncbi_id":5149,"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":1050,"name":"Sordariales","rank":"order","taxon_db":"mycobank","external_id":"90499","ncbi_id":5139},{"id":1056,"name":"Chaetomiaceae","rank":"family","taxon_db":"mycobank","external_id":"80582","ncbi_id":35718}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1002/ejoc.200500793","structure_smiles":"CC1C(C(=O)C(C(O1)OC)O)OC(=O)C2=C(C=C(C=C2C)O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0013996"}],"classyfire":{"class":{"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."},"smiles":"COC1OC(C)C(OC(=O)c2c(C)cc(O)cc2O)C(=O)C1O","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=HKOJVRDYNQSPLM-UHFFFAOYSA-N","subclass":{"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."},"ancestors":["1-hydroxy-2-unsubstituted benzenoids","1-hydroxy-4-unsubstituted benzenoids","Acetals","Alcohols and polyols","Benzene and substituted derivatives","Benzenediols","Benzenoids","Benzoic acid esters","Benzoic acids and derivatives","Benzoyl derivatives","Carbohydrates and carbohydrate conjugates","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Cresols","Cyclic ketones","Ethers","Hydrocarbon derivatives","Hydroxybenzoic acid derivatives","Ketones","Meta cresols","Monocarboxylic acids and derivatives","Monosaccharides","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Oxanes","Phenols","Resorcinols","Salicylic acid and derivatives","Secondary alcohols","Toluenes","Vinylogous acids","o-Hydroxybenzoic acid esters","p-Hydroxybenzoic acid alkyl esters","p-Hydroxybenzoic acid esters"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002448","name":"Benzenoids","chemont_id":"CHEMONTID:0002448","description":"Aromatic compounds containing one or more benzene rings."},"description":"This compound belongs to the class of organic compounds known as p-hydroxybenzoic acid alkyl esters. 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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/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":["benzoate ester (CHEBI:36054)","carbonyl compound (CHEBI:36586)","benzenes (CHEBI:22712)","resorcinols (CHEBI:33572)","hydroxytoluene (CHEBI:24751)","phenols (CHEBI:33853)","toluenes (CHEBI:27024)","oxanes (CHEBI:46942)","monosaccharide (CHEBI:35381)","enone (CHEBI:51689)","enol (CHEBI:33823)","cyclic ketone (CHEBI:3992)","carboxylic ester (CHEBI:33308)","secondary alcohol (CHEBI:35681)","oxacycle (CHEBI:38104)","acetal (CHEBI:59769)","organic molecule (CHEBI:72695)","organic oxide (CHEBI:25701)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","hydroxybenzoic acid (CHEBI:24676)","benzenediols (CHEBI:33570)","methoxybenzene (CHEBI:51683)","organic heterocyclic compound (CHEBI:24532)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","carbohydrates and carbohydrate derivatives (CHEBI:78616)","ketone (CHEBI:17087)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","ether (CHEBI:25698)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":true,"class_results":[],"pathway_results":["Polyketides"],"superclass_results":[]}}