{"id":2692,"npaid":"NPA002692","original_name":"Heptemerone C","mol_formula":"C23H32O6","mol_weight":"404.5030","exact_mass":"404.2199","inchikey":"SVOIENAOCYMFDG-UFFKPRAZSA-N","smiles":"CC(C)[C@H]1[C@H](C(=O)[C@@]2([C@@]1(CC[C@@]3(CC[C@@H](C4=COC2=C43)OC(=O)C)C)C)O)OC","cluster_id":467,"node_id":191,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C23H32O6/c1-12(2)16-18(27-6)19(25)23(26)20-17-14(11-28-20)15(29-13(3)24)7-8-21(17,4)9-10-22(16,23)5/h11-12,15-16,18,26H,7-10H2,1-6H3/t15-,16-,18+,21-,22+,23+/m0/s1","m_plus_h":"405.2272","m_plus_na":"427.2091","origin_reference":{"doi":"10.1038/ja.2005.49","pmid":16156515,"authors":"Kettering, Melanie; Valdivia, Carola; Sterner, Olov; Anke, Heidrun; Thines, Eckhard","title":"Heptemerones A-G, seven novel diterpenoids from coprinus heptemerus: Producing organism, fermentation, isolation and biological activities","journal":"Journal of Antibiotics","year":2005,"volume":"58","issue":"6","pages":"390-396"},"origin_organism":{"id":524,"type":"Fungus","genus":"Coprinus","species":"heptemerus","taxon":{"id":1454,"name":"Coprinus","rank":"genus","taxon_db":"mycobank","external_id":"17367","ncbi_id":5345,"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":1365,"name":"Basidiomycota","rank":"phylum","taxon_db":"mycobank","external_id":"90050","ncbi_id":5204},{"id":1366,"name":"Agaricomycetes","rank":"class","taxon_db":"mycobank","external_id":"501297","ncbi_id":155619},{"id":1367,"name":"Agaricales","rank":"order","taxon_db":"mycobank","external_id":"90508","ncbi_id":5338},{"id":1453,"name":"Coprinaceae","rank":"family","taxon_db":"mycobank","external_id":"81978","ncbi_id":5339}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1038/ja.2005.49","structure_smiles":"CC(C)[C@H]1[C@H](C(=O)[C@@]2([C@@]1(CC[C@@]3(CC[C@@H](C4=COC2=C43)OC(=O)C)C)C)O)OC","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0006013"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004144","name":"Heteroaromatic compounds","chemont_id":"CHEMONTID:0004144","description":"Compounds containing an aromatic ring where a carbon atom is linked to an hetero atom."},"smiles":"CO[C@@H]1[C@H](C(C)C)[C@@]2(C)CC[C@]3(C)CC[C@H](OC(C)=O)C4=COC(=C34)[C@]2(O)C1=O","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=SVOIENAOCYMFDG-UFFKPRAZSA-N","subclass":null,"ancestors":["Alcohols and polyols","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Cyclic alcohols and derivatives","Dialkyl ethers","Ethers","Furans","Heteroaromatic compounds","Hydrocarbon derivatives","Ketones","Monocarboxylic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Tertiary alcohols"],"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 heteroaromatic compounds. These are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom.","substituents":["Cyclic alcohol","Furan","Tertiary alcohol","Heteroaromatic compound","Carboxylic acid ester","Ketone","Monocarboxylic acid or derivatives","Ether","Dialkyl ether","Carboxylic acid derivative","Oxacycle","Organooxygen compound","Organic oxide","Organic oxygen compound","Alcohol","Carbonyl group","Hydrocarbon derivative","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004144","name":"Heteroaromatic compounds","chemont_id":"CHEMONTID:0004144","description":"Compounds containing an aromatic ring where a carbon atom is linked to an hetero atom."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001670","name":"Tertiary alcohols","chemont_id":"CHEMONTID:0001670","description":"Compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H )."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000076","name":"Furans","chemont_id":"CHEMONTID:0000076","description":"Compounds containing a furan ring, which is a five-member aromatic ring with one oxygen atom, four carbon atoms."},{"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). 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They contain at least one carbon atom and heteroatom."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["tertiary alcohol (CHEBI:26878)","furans (CHEBI:24129)","ketone (CHEBI:17087)","organic hydroxy compound (CHEBI:33822)","carboxylic ester (CHEBI:33308)","oxacycle (CHEBI:38104)","carbonyl compound (CHEBI:36586)","ether (CHEBI:25698)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","organic aromatic compound (CHEBI:33659)","chemical entity (CHEBI:24431)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","polyol (CHEBI:26191)","alcohol (CHEBI:30879)","organic heterocyclic compound (CHEBI:24532)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Guanacastane diterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Diterpenoids"]}}