{"id":8322,"npaid":"NPA008322","original_name":"Neoverrucosan-5β,9β-diol","mol_formula":"C20H34O2","mol_weight":"306.4900","exact_mass":"306.2559","inchikey":"AETSXIGZEHSKGX-OUBCPKIQSA-N","smiles":"CC(C)[C@@H]1CC[C@]2([C@H]1[C@H]3[C@@H]4C[C@@]4([C@@H](C[C@@]3(C[C@@H]2O)C)O)C)C","cluster_id":1149,"node_id":982,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C20H34O2/c1-11(2)12-6-7-19(4)14(21)9-18(3)10-15(22)20(5)8-13(20)17(18)16(12)19/h11-17,21-22H,6-10H2,1-5H3/t12-,13-,14-,15+,16+,17+,18-,19+,20-/m0/s1","m_plus_h":"307.2632","m_plus_na":"329.2451","origin_reference":{"doi":"10.1021/np0205351","pmid":12828468,"authors":"Spyere, Allan; Rowley, David C.; Jensen, Paul R.; Fenical, William","title":"New neoverrucosane diterpenoids produced by the marine gliding bacterium Saprospira grandis","journal":"Journal of Natural Products","year":2003,"volume":"66","issue":"6","pages":"818-822"},"origin_organism":{"id":1294,"type":"Bacterium","genus":"Saprospira","species":"grandis (ATCC 23116)","taxon":{"id":371,"name":"Saprospira","rank":"genus","taxon_db":"lpsn","external_id":"516553","ncbi_id":1007,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":334,"name":"Bacteroidetes","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":976},{"id":368,"name":"Saprospiria","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":1937959},{"id":369,"name":"Saprospirales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":1936988},{"id":370,"name":"Saprospiraceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":89374}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/np0205351","structure_smiles":"CC(C)[C@@H]1CC[C@]2([C@H]1[C@H]3[C@@H]4C[C@@]4([C@@H](C[C@@]3(C[C@@H]2O)C)O)C)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0004654"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000259","name":"Prenol lipids","chemont_id":"CHEMONTID:0000259","description":"Lipids synthesized from the five-carbon-unit precursors isopentenyl diphosphate and dimethylallyl diphosphate."},"smiles":"CC(C)[C@@H]1CC[C@@]2(C)[C@H]1[C@H]1[C@@H]3C[C@]3(C)[C@H](O)C[C@]1(C)C[C@@H]2O","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=AETSXIGZEHSKGX-OUBCPKIQSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001551","name":"Diterpenoids","chemont_id":"CHEMONTID:0001551","description":"Terpene compounds formed by four isoprene units."},"ancestors":["Alcohols and polyols","Chemical entities","Cyclic alcohols and derivatives","Diterpenoids","Hydrocarbon derivatives","Lipids and lipid-like molecules","Organic compounds","Organic oxygen compounds","Organooxygen compounds","Prenol lipids","Secondary alcohols"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000012","name":"Lipids and lipid-like molecules","chemont_id":"CHEMONTID:0000012","description":"Fatty acids and their derivatives, and substances related biosynthetically or functionally to these compounds."},"description":"This compound belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.","substituents":["Verrucosane, neoverrucosane, homoverrucosane, or homoneoverrucosane diterpenoid","Diterpenoid","Cyclic alcohol","Secondary alcohol","Organic oxygen compound","Hydrocarbon derivative","Organooxygen compound","Alcohol","Aliphatic homopolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001551","name":"Diterpenoids","chemont_id":"CHEMONTID:0001551","description":"Terpene compounds formed by four isoprene units."},"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/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/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":["secondary alcohol (CHEBI:35681)","organic hydroxy compound (CHEBI:33822)","organic molecule (CHEBI:72695)","diterpenoid (CHEBI:23849)","chemical entity (CHEBI:24431)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","polyol (CHEBI:26191)","alcohol (CHEBI:30879)","lipid (CHEBI:18059)","ether lipid (CHEBI:64611)"],"classification_version":"2.1","predicted_lipidmaps_terms":["C20 isoprenoids (diterpenes) (PR0104)","Prenol Lipids (PR)"]},"npclassifier":{"isglycoside":false,"class_results":["Verrucosane diterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Diterpenoids"]}}