{"id":25977,"npaid":"NPA025977","original_name":"Stagonosporyne G","mol_formula":"C11H14O3","mol_weight":"194.2300","exact_mass":"194.0943","inchikey":"ZPYFIPQZEARZFJ-RCWTZXSCSA-N","smiles":"C=C(C)C#C[C@@H]1[C@@H](O)C=C[C@H](O)[C@H]1O","cluster_id":7855,"node_id":690,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C11H14O3/c1-7(2)3-4-8-9(12)5-6-10(13)11(8)14/h5-6,8-14H,1H2,2H3/t8-,9+,10+,11+/m1/s1","m_plus_h":"195.1016","m_plus_na":"217.0835","origin_reference":{"doi":"10.1016/j.phytochem.2019.112056","pmid":31302342,"authors":"El-Demerdash, Amr; Genta-Jouve, Grégory; Bärenstrauch, Margot; Kunz, Caroline; Baudouin, Emmanuel; Prado, Soizic","title":"Highly oxygenated isoprenylated cyclohexanoids from the fungus Parastagonospora nodorum SN15","journal":"Phytochemistry","year":2019,"volume":"166","issue":null,"pages":null},"origin_organism":{"id":9426,"type":"Fungus","genus":"Parastagonospora","species":"nodorum SN15","taxon":{"id":667,"name":"Parastagonospora","rank":"genus","taxon_db":"mycobank","external_id":"804435","ncbi_id":1351751,"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":645,"name":"Pleosporales","rank":"order","taxon_db":"mycobank","external_id":"90563","ncbi_id":92860},{"id":663,"name":"Phaeosphaeriaceae","rank":"family","taxon_db":"mycobank","external_id":"81637","ncbi_id":5020}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1016/j.phytochem.2019.112056","structure_smiles":"C=C(C)C#C[C@@H]1[C@@H](O)C=C[C@H](O)[C@H]1O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0020074"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000323","name":"Organooxygen compounds","chemont_id":"CHEMONTID:0000323","description":"Organic compounds containing a bond between a carbon atom and an oxygen atom."},"smiles":"CC(=C)C#C[C@@H]1[C@@H](O)C=C[C@H](O)[C@H]1O","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=ZPYFIPQZEARZFJ-RCWTZXSCSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000129","name":"Alcohols and polyols","chemont_id":"CHEMONTID:0000129","description":"Organic compounds in which at least one hydroxyl functional group (-OH) is bound to a carbon atom, usually connected to other carbon or hydrogen atoms."},"ancestors":["Alcohols and polyols","Chemical entities","Cyclic alcohols and derivatives","Cyclitols and derivatives","Hydrocarbon derivatives","Organic compounds","Organic oxygen compounds","Organooxygen compounds","Polyols","Secondary alcohols"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004603","name":"Organic oxygen compounds","chemont_id":"CHEMONTID:0004603","description":"Organic compounds that contain one or more oxygen atoms."},"description":"This compound belongs to the class of organic compounds known as cyclitols and derivatives. 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These of also include derivatives where the hydrogen atom of one or more of the hydroxyl groups is replaced with another atom."},"intermediate_nodes":[{"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."}],"alternative_parents":[{"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/C0002286","name":"Polyols","chemont_id":"CHEMONTID:0002286","description":"Organic compounds containing more than one hydroxyl 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":"Aliphatic homomonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["secondary alcohol (CHEBI:35681)","polyol (CHEBI:26191)","organic molecule (CHEBI:72695)","organooxygen compound (CHEBI:36963)","chemical entity (CHEBI:24431)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Irregular monoterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Monoterpenoids"]}}