{"id":84,"npaid":"NPA000084","original_name":"Talaroketal A","mol_formula":"C35H30O11","mol_weight":"626.6140","exact_mass":"626.1788","inchikey":"DRXWKPQGLRATIJ-CNQDJGARSA-N","smiles":"C[C@H]1CO[C@@]2([C@@H]1C)C[C@H]3C4=C(O2)C5=C([C@@H]6[C@@H]([C@]57COC(=O)C8=C(C=C(C(=C78)C6=O)C)O)OC(=O)C)C9=C4C(=C(C=C9C)O)C(=O)O3","cluster_id":73,"node_id":68,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C35H30O11/c1-11-6-16(37)21-24-19(11)25-26-29(39)20-12(2)7-17(38)22-27(20)34(10-42-32(22)40,31(26)44-15(5)36)28(25)30-23(24)18(45-33(21)41)8-35(46-30)14(4)13(3)9-43-35/h6-7,13-14,18,26,31,37-38H,8-10H2,1-5H3/t13-,14+,18-,26-,31-,34-,35-/m0/s1","m_plus_h":"627.1861","m_plus_na":"649.1680","origin_reference":{"doi":"10.1039/c5ob02657a","pmid":26837531,"authors":"Zang, Yi; Genta-Jouve, Grégory; Retailleau, Pascal; Escargueil, Alexandre; Mann, Stéphane; Nay, Bastien; Prado, Soizic","title":"Talaroketals A and B, unusual bis(oxaphenalenone) spiro and fused ketals from the soil fungus Talaromyces stipitatus ATCC 10500","journal":"Organic & Biomolecular Chemistry","year":2016,"volume":"14","issue":"9","pages":"2691-2697"},"origin_organism":{"id":81,"type":"Fungus","genus":"Talaromyces","species":"stipitatus ATCC 10500","taxon":{"id":1250,"name":"Talaromyces","rank":"genus","taxon_db":"mycobank","external_id":"5347","ncbi_id":5094,"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":1212,"name":"Eurotiomycetes","rank":"class","taxon_db":"mycobank","external_id":"501483","ncbi_id":147545},{"id":1235,"name":"Eurotiales","rank":"order","taxon_db":"mycobank","external_id":"90472","ncbi_id":5042},{"id":1240,"name":"Trichocomaceae","rank":"family","taxon_db":"mycobank","external_id":"81485","ncbi_id":28568}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1039/c5ob02657a","structure_smiles":"C[C@H]1CO[C@@]2([C@@H]1C)C[C@H]3C4=C(O2)C5=C([C@@H]6[C@@H]([C@]57COC(=O)C8=C(C=C(C(=C78)C6=O)C)O)OC(=O)C)C9=C4C(=C(C=C9C)O)C(=O)O3","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0015181"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000019","name":"Dibenzocycloheptenes","chemont_id":"CHEMONTID:0000019","description":"Compounds containing a dibenzocycloheptene moiety, which consists of two benzene rings connected by a cycloheptene ring."},"smiles":"[H][C@]1(C)CO[C@]2(C[C@]3([H])OC(=O)C4=C(O)C=C(C)C5=C4C3=C(O2)C2=C5[C@@]3([H])C(=O)C4=C5C(=C(O)C=C4C)C(=O)OC[C@@]25[C@@]3([H])OC(C)=O)[C@]1([H])C","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=DRXWKPQGLRATIJ-CNQDJGARSA-N","subclass":null,"ancestors":["1-benzopyrans","1-hydroxy-2-unsubstituted benzenoids","2-benzopyrans","Acetals","Aryl alkyl ketones","Aryl ketones","Benzenoids","Benzopyrans","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Dibenzocycloheptenes","Ethers","Hydrocarbon derivatives","Indanes","Ketals","Ketones","Lactones","Naphthalenes","Naphthols and derivatives","Naphthopyrans","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Phenols","Pyrans","Tetrahydrofurans","Tetralins","Tricarboxylic acids 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 dibenzocycloheptenes. These are compounds containing a dibenzocycloheptene moiety, which consists of two benzene rings connected by a cycloheptene ring.","substituents":["Dibenzocycloheptene","Naphthopyran","2-naphthol","2-benzopyran","1-benzopyran","Tetralin","Naphthalene","Isochromane","Benzopyran","Chromane","Tricarboxylic acid or derivatives","Indane","Aryl alkyl ketone","Aryl ketone","1-hydroxy-2-unsubstituted benzenoid","Ketal","Pyran","Vinylogous acid","Tetrahydrofuran","Lactone","Ketone","Carboxylic acid ester","Oxacycle","Organoheterocyclic compound","Carboxylic acid derivative","Acetal","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Carbonyl group","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000019","name":"Dibenzocycloheptenes","chemont_id":"CHEMONTID:0000019","description":"Compounds containing a dibenzocycloheptene moiety, which consists of two benzene rings connected by a cycloheptene ring."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001640","name":"Naphthopyrans","chemont_id":"CHEMONTID:0001640","description":"Compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon  made up of two fused benzene rings."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002441","name":"Naphthols and derivatives","chemont_id":"CHEMONTID:0002441","description":"Naphthalene derivatives carrying one or more hydroxyl (-OH) groups at any ring position."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000048","name":"Tetralins","chemont_id":"CHEMONTID:0000048","description":"Polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane."},{"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/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."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001986","name":"Tricarboxylic acids and derivatives","chemont_id":"CHEMONTID:0001986","description":"Carboxylic acids containing exactly three carboxyl groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000027","name":"Indanes","chemont_id":"CHEMONTID:0000027","description":"Compounds containing an indane moiety, which consists of a cyclopentane fused to a benzene ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003671","name":"Aryl alkyl ketones","chemont_id":"CHEMONTID:0003671","description":"Ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004472","name":"Ketals","chemont_id":"CHEMONTID:0004472","description":"Acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals."},{"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/C0000086","name":"Pyrans","chemont_id":"CHEMONTID:0000086","description":"Compounds containing a pyran ring, which is a six-member heterocyclic, non-aromatic ring with five carbon atoms, one oxygen atom and  two ring double bonds."},{"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/C0002648","name":"Tetrahydrofurans","chemont_id":"CHEMONTID:0002648","description":"Heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000050","name":"Lactones","chemont_id":"CHEMONTID:0000050","description":"Cyclic esters of hydroxy carboxylic acids, containing a 1-oxacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001238","name":"Carboxylic acid esters","chemont_id":"CHEMONTID:0001238","description":"Carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group)."},{"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/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":["organic heterotricyclic compound (CHEBI:26979)","organooxygen compound (CHEBI:36963)","naphthols (CHEBI:25392)","tetralins (CHEBI:36786)","2-benzopyran (CHEBI:38444)","1-benzopyran (CHEBI:38443)","carbonyl compound (CHEBI:36586)","indanes (CHEBI:46940)","aromatic ketone (CHEBI:76224)","ketal (CHEBI:59777)","phenols (CHEBI:33853)","pyrans (CHEBI:26407)","enone (CHEBI:51689)","enol (CHEBI:33823)","oxolanes (CHEBI:26912)","lactone (CHEBI:25000)","carboxylic ester (CHEBI:33308)","oxacycle (CHEBI:38104)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","dibenzannulene (CHEBI:35641)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","benzenoid aromatic compound (CHEBI:33836)","naphthalenes (CHEBI:25477)","benzopyran (CHEBI:22727)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","ketone (CHEBI:17087)","ether (CHEBI:25698)","acetal (CHEBI:59769)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Benzopyranoids (PK1311)"]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":["Polyketides"],"superclass_results":[]}}