{"id":2231,"npaid":"NPA002231","original_name":"7-hydroxydeacetylbotryenalol","mol_formula":"C15H24O4","mol_weight":"268.3530","exact_mass":"268.1675","inchikey":"HFLYKFYHNXRCFY-ZAFNGOSVSA-N","smiles":"C[C@@H]1C[C@@H]([C@@H]2C(=C1C=O)[C@@]([C@@H](C2(C)C)O)(C)CO)O","cluster_id":1345,"node_id":52,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C15H24O4/c1-8-5-10(18)12-11(9(8)6-16)15(4,7-17)13(19)14(12,2)3/h6,8,10,12-13,17-19H,5,7H2,1-4H3/t8-,10+,12-,13-,15-/m1/s1","m_plus_h":"269.1748","m_plus_na":"291.1567","origin_reference":{"doi":"10.1021/np0498206","pmid":15787444,"authors":"Krohn, Karsten; Dai, Jingqiu; Floerke, Ulrich; Aust, Hans-Juergen; Draeger, Siegfried; Schulz, Barbara","title":"Botryane metabolites from the fungus Geniculosporium sp. isolated from the marine red alga Polysiphonia","journal":"Journal of Natural Products","year":2005,"volume":"68","issue":"3","pages":"400-405"},"origin_organism":{"id":1512,"type":"Fungus","genus":"Geniculosporium","species":"sp.","taxon":{"id":1008,"name":"Geniculosporium","rank":"genus","taxon_db":"mycobank","external_id":"8322","ncbi_id":1479502,"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":879,"name":"Sordariomycetes","rank":"class","taxon_db":"mycobank","external_id":"90350","ncbi_id":147550},{"id":993,"name":"Xylariales","rank":"order","taxon_db":"mycobank","external_id":"90505","ncbi_id":37989},{"id":1005,"name":"Xylariaceae","rank":"family","taxon_db":"mycobank","external_id":"81528","ncbi_id":37990}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/np0498206","structure_smiles":"C[C@@H]1C[C@@H]([C@@H]2C(=C1C=O)[C@@]([C@@H](C2(C)C)O)(C)CO)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0005783"}],"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":"C[C@@H]1C[C@H](O)[C@@H]2C(=C1C=O)[C@@](C)(CO)[C@H](O)C2(C)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=HFLYKFYHNXRCFY-ZAFNGOSVSA-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","Aldehydes","Carbonyl compounds","Chemical entities","Cyclic alcohols and derivatives","Hydrocarbon derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","Primary alcohols","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 cyclic alcohols and derivatives. These are organic compounds containing an aliphatic ring substituted with at least one hydroxyl group.","substituents":["Cyclic alcohol","Secondary alcohol","Organic oxide","Hydrocarbon derivative","Primary alcohol","Carbonyl group","Aldehyde","Aliphatic homopolycyclic compound"],"direct_parent":{"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."},"intermediate_nodes":[],"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/C0000286","name":"Primary alcohols","chemont_id":"CHEMONTID:0000286","description":"Compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl)."},{"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."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000124","name":"Aldehydes","chemont_id":"CHEMONTID:0000124","description":"Organic compounds containing the aldehyde functional group."}],"molecular_framework":"Aliphatic homopolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["secondary alcohol (CHEBI:35681)","primary alcohol (CHEBI:15734)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","aldehyde (CHEBI:17478)","organic hydroxy compound (CHEBI:33822)","chemical entity (CHEBI:24431)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","polyol (CHEBI:26191)","alcohol (CHEBI:30879)","carbonyl compound (CHEBI:36586)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Botryane sesquiterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Sesquiterpenoids"]}}