{"id":1405,"npaid":"NPA001405","original_name":"Neosarcodonin C","mol_formula":"C22H36O5","mol_weight":"380.5250","exact_mass":"380.2563","inchikey":"BRTUEJWZRSMTSY-LBNQWDEXSA-N","smiles":"CC(CO)C1=C2[C@H]3C[C@H]([C@H]4[C@@H]([C@@H]([C@@]3(CC[C@]2(CC1)C)C)OC4O)OC)OC","cluster_id":921,"node_id":727,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C22H36O5/c1-12(11-23)13-6-7-21(2)8-9-22(3)14(17(13)21)10-15(25-4)16-18(26-5)19(22)27-20(16)24/h12,14-16,18-20,23-24H,6-11H2,1-5H3/t12?,14-,15-,16+,18+,19+,20?,21-,22-/m1/s1","m_plus_h":"381.2636","m_plus_na":"403.2455","origin_reference":{"doi":"10.1271/bbb.66.179","pmid":11866103,"authors":"Hirota, Mitsuru; Morimura, Keiji; Shibata, Hisao","title":"Anti-inflammatory compounds from the bitter mushroom, Sarcodon scabrosus","journal":"Bioscience Biotechnology and Biochemistry","year":2002,"volume":"66","issue":"1","pages":"179-184"},"origin_organism":{"id":669,"type":"Fungus","genus":"Sarcodon","species":"scabrosus","taxon":{"id":1608,"name":"Sarcodon","rank":"genus","taxon_db":"mycobank","external_id":"18501","ncbi_id":57135,"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":1603,"name":"Thelephorales","rank":"order","taxon_db":"mycobank","external_id":"90575","ncbi_id":56487},{"id":1604,"name":"Bankeraceae","rank":"family","taxon_db":"mycobank","external_id":"80513","ncbi_id":137746}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1271/bbb.66.179","structure_smiles":"CC(CO)C1=C2[C@H]3C[C@H]([C@H]4[C@@H]([C@@H]([C@@]3(CC[C@]2(CC1)C)C)OC4O)OC)OC","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0004060"}],"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":"CO[C@@H]1[C@@H]2OC(O)[C@H]1[C@@H](C[C@@H]1C3=C(CC[C@]3(C)CC[C@@]21C)C(C)CO)OC","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=BRTUEJWZRSMTSY-LBNQWDEXSA-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","Carbohydrates and carbohydrate conjugates","Chemical entities","Dialkyl ethers","Diterpenoids","Ethers","Hemiacetals","Hydrocarbon derivatives","Lipids and lipid-like molecules","Monosaccharides","Organic compounds","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Oxolanes","Prenol lipids","Primary 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":["Diterpenoid","Monosaccharide","Oxolane","Hemiacetal","Oxacycle","Organoheterocyclic compound","Ether","Dialkyl ether","Organic oxygen compound","Hydrocarbon derivative","Primary alcohol","Organooxygen compound","Alcohol","Aliphatic heteropolycyclic 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/C0001540","name":"Monosaccharides","chemont_id":"CHEMONTID:0001540","description":"Compounds containing one carbohydrate unit not glycosidically linked to another such unit, and no set of two or more glycosidically linked carbohydrate units. Monosaccharides have the general formula CnH2nOn."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001967","name":"Oxolanes","chemont_id":"CHEMONTID:0001967","description":"Organic compounds containing an oxolane (tetrahydrofuran) ring, which is a saturated aliphatic five-member ring containing one oxygen and five carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001092","name":"Hemiacetals","chemont_id":"CHEMONTID:0001092","description":"Compounds comprising the hemiacetal functional group, with the general formula R2C(OH)OR' ( R' not Hydrogen )."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004140","name":"Oxacyclic compounds","chemont_id":"CHEMONTID:0004140","description":"Organic compounds containing an heterocycle with at least one oxygen atom linked to a ring carbon."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001167","name":"Dialkyl ethers","chemont_id":"CHEMONTID:0001167","description":"Organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups."},{"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."}],"molecular_framework":"Aliphatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["monosaccharide (CHEBI:35381)","oxolanes (CHEBI:26912)","hemiacetal (CHEBI:5653)","oxacycle (CHEBI:38104)","ether (CHEBI:25698)","primary alcohol (CHEBI:15734)","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)","carbohydrates and carbohydrate derivatives (CHEBI:78616)","organic heterocyclic compound (CHEBI:24532)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","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":true,"class_results":["Cyathane diterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Diterpenoids"]}}