{"id":18488,"npaid":"NPA018488","original_name":"Orsellide D","mol_formula":"C14H14O7","mol_weight":"294.2590","exact_mass":"294.0740","inchikey":"UHZJMMJGXFWMBG-UHFFFAOYSA-N","smiles":"CC1C(C(=O)C(=CO1)OC(=O)C2=C(C=C(C=C2C)O)O)O","cluster_id":5603,"node_id":3966,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C14H14O7/c1-6-3-8(15)4-9(16)11(6)14(19)21-10-5-20-7(2)12(17)13(10)18/h3-5,7,12,15-17H,1-2H3","m_plus_h":"295.0813","m_plus_na":"317.0632","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(=CO1)OC(=O)C2=C(C=C(C=C2C)O)O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0013998"}],"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":"CC1OC=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=UHZJMMJGXFWMBG-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","Alcohols and polyols","Benzene and substituted derivatives","Benzenediols","Benzenoids","Benzoic acid esters","Benzoic acids and derivatives","Benzoyl derivatives","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Cresols","Cyclic ketones","Dihydropyranones","Enol esters","Hydrocarbon derivatives","Hydroxybenzoic acid derivatives","Ketones","Meta cresols","Monocarboxylic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Phenols","Pyranones and derivatives","Pyrans","Resorcinols","Salicylic acid and derivatives","Secondary alcohols","Toluenes","Vinylogous acids","Vinylogous esters","o-Hydroxybenzoic acid 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 esters. These are benzoic acid esters where the benzene ring is para-substituted with a hydroxy group.","substituents":["P-hydroxybenzoic acid ester","O-hydroxybenzoic acid ester","Dihydroxybenzoic acid","Salicylic acid or derivatives","Benzoyl","M-cresol","Resorcinol","1-hydroxy-4-unsubstituted benzenoid","1-hydroxy-2-unsubstituted benzenoid","Dihydropyranone","Phenol","Toluene","Enol ester","Vinylogous ester","Vinylogous acid","Ketone","Carboxylic acid ester","Secondary alcohol","Cyclic ketone","Organoheterocyclic compound","Monocarboxylic acid or derivatives","Oxacycle","Carboxylic acid derivative","Organooxygen compound","Hydrocarbon derivative","Alcohol","Organic oxide","Carbonyl group","Organic oxygen compound","Aromatic heteromonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004701","name":"p-Hydroxybenzoic acid esters","chemont_id":"CHEMONTID:0004701","description":"Benzoic acid esters where the benzene ring is para-substituted with a hydroxy group."},"intermediate_nodes":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001350","name":"Benzoic acid esters","chemont_id":"CHEMONTID:0001350","description":"Ester derivatives of benzoic acid."}],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004700","name":"o-Hydroxybenzoic acid esters","chemont_id":"CHEMONTID:0004700","description":"Benzoic acid esters where the benzene ring is ortho-substituted with a hydroxy group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000487","name":"Salicylic acid and derivatives","chemont_id":"CHEMONTID:0000487","description":"Compounds containing a 2-hydroxybenzoic acid moiety or a derivative thereof."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000137","name":"Resorcinols","chemont_id":"CHEMONTID:0000137","description":"Compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3."},{"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/C0001273","name":"Meta cresols","chemont_id":"CHEMONTID:0001273","description":"Aromatic compounds containing a meta-cresol moiety, which consists of a benzene ring bearing a methyl group and a hydroxyl group at ring positions 1 and 3, respectively."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001091","name":"Toluenes","chemont_id":"CHEMONTID:0001091","description":"Compounds containing a benzene ring which bears a methane group."},{"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/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/C0001211","name":"Dihydropyranones","chemont_id":"CHEMONTID:0001211","description":"Compounds containing a hydrogenated pyran ring which bears a ketone, and contains one double bond."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003891","name":"Vinylogous esters","chemont_id":"CHEMONTID:0003891","description":"Organic compounds containing an ester group, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003889","name":"Vinylogous acids","chemont_id":"CHEMONTID:0003889","description":"Organic compounds containing a hydroxyl group, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002354","name":"Enol esters","chemont_id":"CHEMONTID:0002354","description":"Ester derivatives of enols. They have the general formula RC=COC(=O)R' where R, R' = H or organyl 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/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/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/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/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":"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)","toluenes (CHEBI:27024)","phenols (CHEBI:33853)","pyranone (CHEBI:37963)","enone (CHEBI:51689)","enol ether (CHEBI:47985)","enol (CHEBI:33823)","ester (CHEBI:35701)","secondary alcohol (CHEBI:35681)","cyclic ketone (CHEBI:3992)","oxacycle (CHEBI:38104)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","hydroxybenzoic acid (CHEBI:24676)","benzenediols (CHEBI:33570)","methoxybenzene (CHEBI:51683)","organic heterocyclic compound (CHEBI:24532)","pyrans (CHEBI:26407)","organooxygen compound (CHEBI:36963)","carboxylic ester (CHEBI:33308)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","ketone (CHEBI:17087)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Depsides and depsidones"],"pathway_results":["Polyketides"],"superclass_results":["Aromatic polyketides"]}}