{"id":6558,"npaid":"NPA006558","original_name":"(-)-Verrucosan-2beta-ol","mol_formula":"C20H34O","mol_weight":"290.4910","exact_mass":"290.2610","inchikey":"QQHDEGUZXBOWLH-HXCJBJRFSA-N","smiles":"CC(C)[C@@H]1CC[C@]2([C@H]1[C@H]3[C@@H]([C@@]4(C[C@@H]4C[C@@]3(CC2)C)C)O)C","cluster_id":1149,"node_id":982,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C20H34O/c1-12(2)14-6-7-18(3)8-9-19(4)10-13-11-20(13,5)17(21)16(19)15(14)18/h12-17,21H,6-11H2,1-5H3/t13-,14-,15+,16-,17-,18+,19-,20+/m0/s1","m_plus_h":"291.2683","m_plus_na":"313.2502","origin_reference":{"doi":"10.1099/00221287-139-11-2757","pmid":null,"authors":"Hefter, J.; Richnow, H. H.; Fischer, U.; Trendel, J. M.; Michaelis, W.","title":"(-)-Verrucosan-2 -ol from the phototrophic bacterium Chloroflexus aurantiacus: first report of a verrucosane-type diterpenoid from a prokaryote","journal":"Journal of General Microbiology","year":1993,"volume":"139","issue":"11","pages":"2757-2761"},"origin_organism":{"id":2129,"type":"Bacterium","genus":"Chloroflexus","species":"aurantiacus","taxon":{"id":518,"name":"Chloroflexus","rank":"genus","taxon_db":"lpsn","external_id":"516996","ncbi_id":1107,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":514,"name":"Chloroflexi","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":200795},{"id":515,"name":"Chloroflexia","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":32061},{"id":516,"name":"Chloroflexales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":32064},{"id":517,"name":"Chloroflexaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":1106}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1099/00221287-139-11-2757","structure_smiles":"CC(C)[C@@H]1CC[C@]2([C@H]1[C@H]3[C@@H]([C@@]4(C[C@@H]4C[C@@]3(CC2)C)C)O)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0223312"}],"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)CC[C@@]3(C)C[C@H]4C[C@@]4(C)[C@@H](O)[C@@H]3[C@@H]12","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=QQHDEGUZXBOWLH-HXCJBJRFSA-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"]}}