{"id":9732,"npaid":"NPA009732","original_name":"Cladoacetal A","mol_formula":"C12H12O3","mol_weight":"204.2250","exact_mass":"204.0786","inchikey":"MQNPAODYALMZAI-KOLSJAJHSA-N","smiles":"C[C@@H]1O[C@H]2O[C@@H]1C=CC1=C2C(O)=CC=C1","cluster_id":2365,"node_id":1863,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C12H12O3/c1-7-10-6-5-8-3-2-4-9(13)11(8)12(14-7)15-10/h2-7,10,12-13H,1H3/t7-,10+,12-/m0/s1","m_plus_h":"205.0859","m_plus_na":"227.0678","origin_reference":{"doi":"10.1021/np020097y","pmid":12088431,"authors":"Höller, Ulrich; Gloer, James B; Wicklow, Donald T","title":"Biologically active polyketide metabolites from an undetermined fungicolous hyphomycete resembling Cladosporium.","journal":"Journal of Natural Products","year":2002,"volume":"65","issue":"6","pages":"876-882"},"origin_organism":{"id":2531,"type":"Fungus","genus":"Cladosporium","species":"sp NRRL 29097","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":[{"reference_doi":"10.1021/jo300923e","structure_smiles":"C[C@@H]1O[C@H]2O[C@@H]1C=CC1=C2C(O)=CC=C1"}],"mol_structures":[{"current_structure":false,"reference_doi":"10.1021/np020097y","structure_smiles":"C[C@@H]1[C@@H]2C=CC3=C([C@H](O1)O2)C(=CC=C3)O","is_reassignment":false,"version":1},{"current_structure":true,"reference_doi":"10.1021/jo300923e","structure_smiles":"C[C@@H]1O[C@H]2O[C@@H]1C=CC1=C2C(O)=CC=C1","is_reassignment":true,"version":2}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0080533"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000134","name":"Phenols","chemont_id":"CHEMONTID:0000134","description":"Compounds containing a phenol moiety, which is a benzene bearing a hydroxyl group."},"smiles":"C[C@H]1O[C@@H]2O[C@H]1C=CC1=C2C(O)=CC=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=MQNPAODYALMZAI-INNHCVQGSA-N","subclass":{"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."},"ancestors":["1,3-dioxolanes","1-hydroxy-2-unsubstituted benzenoids","1-hydroxy-4-unsubstituted benzenoids","Acetals","Benzenoids","Chemical entities","Dioxolanes","Ethers","Hydrocarbon derivatives","Organic compounds","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Phenols"],"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 1-hydroxy-4-unsubstituted benzenoids. 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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."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["phenols (CHEBI:33853)","dioxolane (CHEBI:39430)","oxacycle (CHEBI:38104)","acetal (CHEBI:59769)","organic molecule (CHEBI:72695)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","organic heterocyclic compound (CHEBI:24532)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","ether (CHEBI:25698)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":["Polyketides"],"superclass_results":[]}}