{"id":19213,"npaid":"NPA019213","original_name":"Secalonic acid B","mol_formula":"C32H30O14","mol_weight":"638.5780","exact_mass":"638.1636","inchikey":"NFZJAYYORNVZNI-HFEWAROQSA-N","smiles":"C[C@H]1CC(=O)C2=C(C3=C(C=CC(=C3O)C4=C(C5=C(C=C4)O[C@]6([C@H]([C@H](CC(=O)C6=C5O)C)O)C(=O)OC)O)O[C@]2([C@H]1O)C(=O)OC)O","cluster_id":66,"node_id":62,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C32H30O14/c1-11-9-15(33)21-25(37)19-17(45-31(21,27(11)39)29(41)43-3)7-5-13(23(19)35)14-6-8-18-20(24(14)36)26(38)22-16(34)10-12(2)28(40)32(22,46-18)30(42)44-4/h5-8,11-12,27-28,35-40H,9-10H2,1-4H3/t11-,12-,27-,28-,31+,32+/m0/s1","m_plus_h":"639.1709","m_plus_na":"661.1528","origin_reference":{"doi":"10.1039/jr9650004144","pmid":14342840,"authors":"APSIMON, J W; CORRAN, J A; CREASEY, N G; MARLOW, W; WHALLEY, W B; SIM, K Y","title":"THE CHEMISTRY OF FUNGI. XLVII. THE CONSTITUTION OF ERGOCHRYSIN A, SECALONIC ACID A, AND SECALONIC ACID B","journal":"Journal of the Chemical Society","year":1965,"volume":"25","issue":null,"pages":"4144-4156"},"origin_organism":{"id":2405,"type":"Fungus","genus":"Blennoria","species":"sp.","taxon":{"id":1304,"name":"Blennoria","rank":"genus","taxon_db":"mycobank","external_id":"7399","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},{"id":617,"name":"Ascomycota","rank":"phylum","taxon_db":"mycobank","external_id":"90031","ncbi_id":4890}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1039/jr9650004144","structure_smiles":"C[C@H]1CC(=O)C2=C(C3=C(C=CC(=C3O)C4=C(C5=C(C=C4)O[C@]6([C@H]([C@H](CC(=O)C6=C5O)C)O)C(=O)OC)O)O[C@]2([C@H]1O)C(=O)OC)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"gnps","external_db_code":"CCMSLIB00005720146%Secalonic acid D%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004751495%Secalonic acid A%3!CCMSLIB00004751514%Secalonic acid F%3!CCMSLIB00004751515%Secalonic acid D%3!CCMSLIB00004751516%Secalonic acid B%3!CCMSLIB00004751400%Secalonic acid A%3!CCMSLIB00004751430%Secalonic acid F%3!CCMSLIB00004751431%Secalonic acid D%3!CCMSLIB00004751432%Secalonic acid B%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000478098%2%Secalonic&acid&D&(SAD)_130002"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00006126873%Secalonic Acid D%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005719087%Secalonic acid A%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005720141%Secalonic acid A%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005720142%Secalonic acid A%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005720143%Secalonic acid A%3"},{"external_db_name":"npmrd","external_db_code":"NP0004879"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000123","name":"Benzopyrans","chemont_id":"CHEMONTID:0000123","description":"Organic compounds containing a benzene ring fused to a pyran ring. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds."},"smiles":"COC(=O)[C@@]12OC3=C(C(O)=C(C=C3)C3=C(O)C4=C(O[C@]5([C@@H](O)[C@@H](C)CC(=O)C5=C4O)C(=O)OC)C=C3)C(O)=C1C(=O)C[C@H](C)[C@@H]2O","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=NFZJAYYORNVZNI-HFEWAROQSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003410","name":"1-benzopyrans","chemont_id":"CHEMONTID:0003410","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 1-position."},"ancestors":["1-benzopyrans","1-hydroxy-4-unsubstituted benzenoids","Alcohols and polyols","Alkyl aryl ethers","Benzenoids","Benzopyrans","Beta hydroxy acids and derivatives","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Cyclic alcohols and derivatives","Dibenzopyrans","Dicarboxylic acids and derivatives","Enols","Ethers","Hydrocarbon derivatives","Hydroxy acids and derivatives","Ketones","Methyl esters","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Phenols","Polyols","Secondary alcohols","Vinylogous acids","Xanthenes"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000002","name":"Organoheterocyclic compounds","chemont_id":"CHEMONTID:0000002","description":"Compounds containing a ring with least one carbon atom and one non-carbon atom."},"description":"This compound belongs to the class of organic compounds known as xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran ring.","substituents":["Xanthene","1-hydroxy-4-unsubstituted benzenoid","Alkyl aryl ether","Beta-hydroxy acid","Dicarboxylic acid or derivatives","Benzenoid","Hydroxy acid","Cyclic alcohol","Vinylogous acid","Methyl ester","Carboxylic acid ester","Secondary alcohol","Ketone","Ether","Enol","Oxacycle","Carboxylic acid derivative","Polyol","Organic oxygen compound","Hydrocarbon derivative","Alcohol","Carbonyl group","Organic oxide","Organooxygen compound","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000200","name":"Xanthenes","chemont_id":"CHEMONTID:0000200","description":"Polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran ring."},"intermediate_nodes":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002817","name":"Dibenzopyrans","chemont_id":"CHEMONTID:0002817","description":"Organic heterocyclic compounds with a structure containing a dibenzopyran moiety, made up of two benzene rings fused to a central pyran ring."}],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001713","name":"Beta hydroxy acids and derivatives","chemont_id":"CHEMONTID:0001713","description":"Compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000128","name":"Alkyl aryl ethers","chemont_id":"CHEMONTID:0000128","description":"Organic compounds containing the alkyl aryl ether functional group with the generic formula R-O-R' , where R is an alkyl group and R' is an aryl group."},{"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/C0000346","name":"Dicarboxylic acids and derivatives","chemont_id":"CHEMONTID:0000346","description":"Organic compounds containing exactly two carboxylic acid groups."},{"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/C0003416","name":"Methyl esters","chemont_id":"CHEMONTID:0003416","description":"Organic compounds containing a carboxyl group that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=H or organyl group and R'=methyl 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/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/C0001292","name":"Cyclic alcohols and derivatives","chemont_id":"CHEMONTID:0001292","description":"Organic compounds containing an aliphatic ring substituted with at least one hydroxyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002286","name":"Polyols","chemont_id":"CHEMONTID:0002286","description":"Organic compounds containing more than one hydroxyl groups."},{"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/C0000132","name":"Enols","chemont_id":"CHEMONTID:0000132","description":"Compounds containing the enol functional group, with the structure HO(R)C=CR'. 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/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":["3-hydroxy carboxylic acid (CHEBI:61355)","aromatic ether (CHEBI:35618)","phenols (CHEBI:33853)","dicarboxylic acid (CHEBI:35692)","enone (CHEBI:51689)","enol (CHEBI:33823)","carboxylic ester (CHEBI:33308)","secondary alcohol (CHEBI:35681)","ketone (CHEBI:17087)","organic hydroxy compound (CHEBI:33822)","polyol (CHEBI:26191)","oxacycle (CHEBI:38104)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","xanthenes (CHEBI:38835)","chemical entity (CHEBI:24431)","organooxygen compound (CHEBI:36963)","hydroxy carboxylic acid (CHEBI:24669)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","ether (CHEBI:25698)","benzenoid aromatic compound (CHEBI:33836)","alcohol (CHEBI:30879)","carbonyl compound (CHEBI:36586)","organic heterocyclic compound (CHEBI:24532)","benzopyran (CHEBI:22727)","1-benzopyran (CHEBI:38443)","dibenzopyran (CHEBI:39203)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Dicarboxylic acids (FA0117)","Benzopyranoids (PK1311)"]},"npclassifier":{"isglycoside":false,"class_results":["Anthraquinones and anthrones","Methyl xanthones"],"pathway_results":["Polyketides"],"superclass_results":["Polycyclic aromatic polyketides","Xanthones"]}}