{"id":12696,"npaid":"NPA012696","original_name":"7-Carboxypenicitrinol C","mol_formula":"C16H20O6","mol_weight":"308.3300","exact_mass":"308.1260","inchikey":"PKONROABJCPGSC-QNSHHTMESA-N","smiles":"C[C@@H]1[C@H](O[C@H](C2=C1C(=C(C(=C2O)C(=O)O)O)C)CC(=O)C)C","cluster_id":1339,"node_id":1129,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C16H20O6/c1-6(17)5-10-12-11(7(2)9(4)22-10)8(3)14(18)13(15(12)19)16(20)21/h7,9-10,18-19H,5H2,1-4H3,(H,20,21)/t7-,9-,10+/m1/s1","m_plus_h":"309.1333","m_plus_na":"331.1152","origin_reference":{"doi":"10.3390/md11051718","pmid":23697953,"authors":"Nong, Xu-Hua; Zheng, Zhi-Hui; Zhang, Xiao-Yong; Lu, Xin-Hua; Qi, Shu-Hua","title":"Polyketides from a Marine-Derived Fungus Xylariaceae sp","journal":"Marine Drugs","year":2013,"volume":"11","issue":"5","pages":"1718-1727"},"origin_organism":{"id":4066,"type":"Fungus","genus":"Unknown-fungus","species":"sp. SCSGAF0086","taxon":{"id":1724,"name":"Unknown-fungus","rank":"genus","taxon_db":"mycobank","external_id":null,"ncbi_id":null,"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}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.3390/md11051718","structure_smiles":"C[C@@H]1[C@H](O[C@H](C2=C1C(=C(C(=C2O)C(=O)O)O)C)CC(=O)C)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0011793"}],"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":"C[C@H]1O[C@@H](CC(C)=O)C2=C([C@@H]1C)C(C)=C(O)C(C(O)=O)=C2O","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=PKONROABJCPGSC-QNSHHTMESA-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":["2-benzopyrans","Benzene and substituted derivatives","Benzenoids","Benzoic acids and derivatives","Benzopyrans","Carbonyl compounds","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Dialkyl ethers","Ethers","Hydrocarbon derivatives","Hydroxybenzoic acid derivatives","Ketones","Monocarboxylic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Phenols","Salicylic acid and derivatives","Vinylogous acids"],"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 salicylic acid and derivatives. These are compounds containing a 2-hydroxybenzoic acid moiety or a derivative thereof.","substituents":["Benzopyran","Isochromane","Salicylic acid or derivatives","2-benzopyran","Phenol","Vinylogous acid","Ketone","Carboxylic acid derivative","Carboxylic acid","Dialkyl ether","Ether","Oxacycle","Organoheterocyclic compound","Organic oxide","Carbonyl group","Hydrocarbon derivative","Organooxygen compound","Organic oxygen compound","Aromatic heteropolycyclic compound"],"direct_parent":{"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."},"intermediate_nodes":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001248","name":"Hydroxybenzoic acid derivatives","chemont_id":"CHEMONTID:0001248","description":"Compounds containing a hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxyl and a hydroxyl groups."}],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003411","name":"2-benzopyrans","chemont_id":"CHEMONTID:0003411","description":"Organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 2-position."},{"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."},{"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/C0000118","name":"Ketones","chemont_id":"CHEMONTID:0000118","description":"Organic compounds  in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol."},{"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/C0001205","name":"Carboxylic acids","chemont_id":"CHEMONTID:0001205","description":"Compounds containing a carboxylic acid group with the formula -C(=O)OH."},{"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 heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["2-benzopyran (CHEBI:38444)","phenols (CHEBI:33853)","enone (CHEBI:51689)","enol (CHEBI:33823)","ketone (CHEBI:17087)","oxacycle (CHEBI:38104)","ether (CHEBI:25698)","carboxylic acid (CHEBI:33575)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","benzenes (CHEBI:22712)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","benzopyran (CHEBI:22727)","benzenoid aromatic compound (CHEBI:33836)","organic acid (CHEBI:64709)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","benzoic acids (CHEBI:22723)","hydroxybenzoic acid (CHEBI:24676)","carboxylic acid anion (CHEBI:29067)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Benzopyranoids (PK1311)"]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":["Polyketides"],"superclass_results":[]}}