{"id":12392,"npaid":"NPA012392","original_name":"16-O-sulfo-18-norisopimar-7-en-4α,16-diol","mol_formula":"C19H32O5S","mol_weight":"372.5270","exact_mass":"372.1970","inchikey":"MGAAHPXIGWJLPX-UURKPOQGSA-N","smiles":"C[C@@]1(CC[C@H]2C(=CC[C@@H]3[C@@]2(CCC[C@@]3(C)O)C)C1)CCOS(=O)(=O)O","cluster_id":4663,"node_id":3376,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C19H32O5S/c1-17(11-12-24-25(21,22)23)10-7-15-14(13-17)5-6-16-18(15,2)8-4-9-19(16,3)20/h5,15-16,20H,4,6-13H2,1-3H3,(H,21,22,23)/t15-,16+,17+,18+,19+/m0/s1","m_plus_h":"373.2043","m_plus_na":"395.1862","origin_reference":{"doi":"10.1016/j.phytochem.2014.04.016","pmid":24890390,"authors":"Wu, Shao-Hua; He, Jian; Li, Xiao-Nian; Huang, Rong; Song, Fei; Chen, You-Wei; Miao, Cui-Ping","title":"Guaiane sesquiterpenes and isopimarane diterpenes from an endophytic fungus Xylaria sp","journal":"Phytochemistry","year":2014,"volume":"105","issue":null,"pages":"197-204"},"origin_organism":{"id":1704,"type":"Fungus","genus":"Xylaria","species":"sp. YM 311647","taxon":{"id":1016,"name":"Xylaria","rank":"genus","taxon_db":"mycobank","external_id":"5832","ncbi_id":37991,"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":"10.1016/j.phytochem.2014.04.016","structure_smiles":"C[C@@]1(CC[C@H]2C(=CC[C@@H]3[C@@]2(CCC[C@@]3(C)O)C)C1)CCOS(=O)(=O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0012905"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000025","name":"Phenanthrenes and derivatives","chemont_id":"CHEMONTID:0000025","description":"Polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene."},"smiles":"[H][C@]12CC[C@](C)(CCOS(O)(=O)=O)CC1=CC[C@@]1([H])[C@](C)(O)CCC[C@]21C","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=MGAAHPXIGWJLPX-UURKPOQGSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000223","name":"Hydrophenanthrenes","chemont_id":"CHEMONTID:0000223","description":"A phenanthrene derivative where at least one ring CC bond is substituted by hydrogenation."},"ancestors":["Alcohols and polyols","Alkyl sulfates","Benzenoids","Chemical entities","Cyclic alcohols and derivatives","Hydrocarbon derivatives","Hydrophenanthrenes","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organic sulfuric acids and derivatives","Organooxygen compounds","Phenanthrenes and derivatives","Sulfuric acid esters","Sulfuric acid monoesters","Tertiary 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 hydrophenanthrenes. These are a phenanthrene derivative where at least one ring CC bond is substituted by hydrogenation.","substituents":["Hydrophenanthrene","Sulfuric acid ester","Alkyl sulfate","Sulfate-ester","Sulfuric acid monoester","Tertiary alcohol","Organic sulfuric acid or derivatives","Cyclic alcohol","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Alcohol","Aliphatic homopolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000223","name":"Hydrophenanthrenes","chemont_id":"CHEMONTID:0000223","description":"A phenanthrene derivative where at least one ring CC bond is substituted by hydrogenation."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001185","name":"Sulfuric acid monoesters","chemont_id":"CHEMONTID:0001185","description":"Organic compounds containing the sulfuric acid monoester functional group, with the generic structure ROS(O)(=O)=O, (R=organyl group)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003456","name":"Alkyl sulfates","chemont_id":"CHEMONTID:0003456","description":"Organic compounds containing a sulfate group that carries an alkyl group through an ether group."},{"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/C0001292","name":"Cyclic alcohols and derivatives","chemont_id":"CHEMONTID:0001292","description":"Organic compounds containing an aliphatic ring substituted with at least one hydroxyl group."},{"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":"Aliphatic homopolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["sulfuric ester (CHEBI:26819)","alkyl sulfate (CHEBI:29281)","tertiary alcohol (CHEBI:26878)","organic hydroxy compound (CHEBI:33822)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","phenanthrenes (CHEBI:25961)","chemical entity (CHEBI:24431)","organooxygen compound (CHEBI:36963)","sulfuric acid derivative (CHEBI:37826)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","polyol (CHEBI:26191)","alcohol (CHEBI:30879)","benzenoid aromatic compound (CHEBI:33836)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Pimarane and Isopimarane diterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Diterpenoids"]}}