{"id":19870,"npaid":"NPA019870","original_name":"Hirsutenol F","mol_formula":"C15H18O4S","mol_weight":"294.3720","exact_mass":"294.0926","inchikey":"GSBPJFCNHGZLDL-ICSNXEHTSA-N","smiles":"C[C@]12[C@H]3CS[C@H]([C@@]1(CC3=O)O)C4=C2[C@@H](C(C4=O)(C)C)O","cluster_id":6341,"node_id":416,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C15H18O4S/c1-13(2)10(17)8-9(11(13)18)14(3)6-5-20-12(8)15(14,19)4-7(6)16/h6,11-12,18-19H,4-5H2,1-3H3/t6-,11-,12-,14+,15+/m0/s1","m_plus_h":"295.0999","m_plus_na":"317.0818","origin_reference":{"doi":"10.1038/ja.2006.16","pmid":16629412,"authors":"Yoo, Nam-Hee; Kim, Jong-Pyung; Yun, Bong-Sik; Ryoo, In-Ja; Lee, In-Kyoung; Yoon, Eui-Soo; Koshino, Hiroyuki; Yoo, Ick-Dong","title":"Hirsutenols D, E and F, new sesquiterpenes from the culture broth of Stereum hirsutum","journal":"Journal of Antibiotics","year":2006,"volume":"59","issue":"2","pages":"110-113"},"origin_organism":{"id":138,"type":"Fungus","genus":"Stereum","species":"hirsutum","taxon":{"id":1494,"name":"Stereum","rank":"genus","taxon_db":"mycobank","external_id":"18596","ncbi_id":5644,"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":1488,"name":"Russulales","rank":"order","taxon_db":"mycobank","external_id":"90569","ncbi_id":452342},{"id":1492,"name":"Stereaceae","rank":"family","taxon_db":"mycobank","external_id":"81424","ncbi_id":103376}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1038/ja.2006.16","structure_smiles":"C[C@]12[C@H]3CS[C@H]([C@@]1(CC3=O)O)C4=C2[C@@H](C(C4=O)(C)C)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0006297"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000003","name":"Thiepanes","chemont_id":"CHEMONTID:0000003","description":"Organic compounds containing a heptane ring in which one carbon atom is replaced by a sulfur atom."},"smiles":"CC1(C)[C@@H](O)C2=C([C@@H]3SC[C@H]4C(=O)C[C@]3(O)[C@@]24C)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=GSBPJFCNHGZLDL-ICSNXEHTSA-N","subclass":null,"ancestors":["Alcohols and polyols","Carbonyl compounds","Chemical entities","Cyclic alcohols and derivatives","Dialkylthioethers","Hydrocarbon derivatives","Ketones","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Organosulfur compounds","Secondary alcohols","Tertiary alcohols","Thianes","Thiepanes","Thioethers"],"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 thiepanes. These are organic compounds containing a heptane ring in which one carbon atom is replaced by a sulfur atom.","substituents":["Thiepane","Thiane","Tertiary alcohol","Cyclic alcohol","Secondary alcohol","Ketone","Dialkylthioether","Thioether","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Carbonyl group","Alcohol","Aliphatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000003","name":"Thiepanes","chemont_id":"CHEMONTID:0000003","description":"Organic compounds containing a heptane ring in which one carbon atom is replaced by a sulfur atom."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001894","name":"Thianes","chemont_id":"CHEMONTID:0001894","description":"Heterocyclic compounds containing a saturated six-member ring with five carbon atoms and one sulfur atom."},{"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/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/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). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol."},{"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/C0003862","name":"Dialkylthioethers","chemont_id":"CHEMONTID:0003862","description":"Organosulfur compounds containing a thioether group that is substituted by two alkyl groups."},{"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 heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["organic heteromonocyclic ring (CHEBI:52849)","organosulfur heterocyclic compound (CHEBI:38106)","tertiary alcohol (CHEBI:26878)","secondary alcohol (CHEBI:35681)","ketone (CHEBI:17087)","organic hydroxy compound (CHEBI:33822)","aliphatic sulfide (CHEBI:22327)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","polyol (CHEBI:26191)","alcohol (CHEBI:30879)","carbonyl compound (CHEBI:36586)","organosulfur compound (CHEBI:33261)","organic sulfide (CHEBI:16385)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Hirsutane sesquiterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Sesquiterpenoids"]}}