{"id":6222,"npaid":"NPA006222","original_name":"Dehydrobotrydienol","mol_formula":"C15H22O2","mol_weight":"234.3390","exact_mass":"234.1620","inchikey":"UQQKKLVKVVJDEX-OAHLLOKOSA-N","smiles":"CC1=C(C2=C(C=C1)C(C[C@]2(C)CO)(C)C)CO","cluster_id":2481,"node_id":1948,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C15H22O2/c1-10-5-6-12-13(11(10)7-16)15(4,9-17)8-14(12,2)3/h5-6,16-17H,7-9H2,1-4H3/t15-/m1/s1","m_plus_h":"235.1693","m_plus_na":"257.1512","origin_reference":{"doi":"10.1021/np990252h","pmid":10691704,"authors":"Duran-Patron, Rosa; Hernandez-Galan, Rosario; Collado, Isidro G.","title":"Secobotrytriendiol and related sesquiterpenoids: New phytotoxic metabolites from Botrytis cinerea","journal":"Journal of Natural Products","year":2000,"volume":"63","issue":"2","pages":"182-184"},"origin_organism":{"id":271,"type":"Fungus","genus":"Botrytis","species":"cinerea","taxon":{"id":1164,"name":"Botrytis","rank":"genus","taxon_db":"mycobank","external_id":"7435","ncbi_id":33196,"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":1150,"name":"Leotiomycetes","rank":"class","taxon_db":"mycobank","external_id":"501487","ncbi_id":147548},{"id":1154,"name":"Helotiales","rank":"order","taxon_db":"mycobank","external_id":"90751","ncbi_id":5178},{"id":1162,"name":"Sclerotiniaceae","rank":"family","taxon_db":"mycobank","external_id":"81363","ncbi_id":28983}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/np990252h","structure_smiles":"CC1=C(C2=C(C=C1)C(C[C@]2(C)CO)(C)C)CO","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0003164"}],"classyfire":{"class":{"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."},"smiles":"CC1=C(CO)C2=C(C=C1)C(C)(C)C[C@]2(C)CO","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=UQQKKLVKVVJDEX-OAHLLOKOSA-N","subclass":null,"ancestors":["Alcohols and polyols","Aromatic alcohols","Benzenoids","Chemical entities","Hydrocarbon derivatives","Indanes","Organic compounds","Organic oxygen compounds","Organooxygen compounds","Primary alcohols"],"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 indanes. These are compounds containing an indane moiety, which consists of a cyclopentane fused to a benzene ring.","substituents":["Indane","Organic oxygen compound","Hydrocarbon derivative","Aromatic alcohol","Primary alcohol","Organooxygen compound","Alcohol","Aromatic homopolycyclic compound"],"direct_parent":{"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."},"intermediate_nodes":[],"alternative_parents":[{"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/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/C0003073","name":"Aromatic alcohols","chemont_id":"CHEMONTID:0003073","description":"Compounds containing an alcohol group attached to an aromatic carbon."}],"molecular_framework":"Aromatic homopolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["primary alcohol (CHEBI:15734)","organic molecule (CHEBI:72695)","aromatic alcohol (CHEBI:33854)","indanes (CHEBI:46940)","chemical entity (CHEBI:24431)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","benzenoid aromatic compound (CHEBI:33836)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Botryane sesquiterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Sesquiterpenoids"]}}