{"id":9369,"npaid":"NPA009369","original_name":"Arthrobotrisin C","mol_formula":"C22H34O6","mol_weight":"394.5080","exact_mass":"394.2355","inchikey":"VTOBGWHJIIZDHV-SDBCYGQVSA-N","smiles":"CC(=CCC/C(=C/C[C@@H](/C(=C/[C@@H]([C@@]12[C@H](C=C([C@@H]([C@@H]1O2)O)CO)O)O)/C)O)/C)C","cluster_id":2016,"node_id":1617,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C22H34O6/c1-13(2)6-5-7-14(3)8-9-17(24)15(4)10-18(25)22-19(26)11-16(12-23)20(27)21(22)28-22/h6,8,10-11,17-21,23-27H,5,7,9,12H2,1-4H3/b14-8+,15-10+/t17-,18-,19-,20-,21-,22+/m0/s1","m_plus_h":"395.2428","m_plus_na":"417.2247","origin_reference":{"doi":"10.1021/np200187z","pmid":21568306,"authors":"Wei, Lu-Xia; Zhang, Hui-Xiang; Tan, Jian-Lin; Chu, Yan-Sheng; Li, Nan; Xue, Hua-Xi; Wang, Yan-Li; Niu, Xue-Mei; Zhang, Ying; Zhang, Ke-Qin","title":"Arthrobotrisins A-C, Oligosporons from the Nematode-Trapping Fungus Arthrobotrys oligospora","journal":"Journal of Natural Products","year":2011,"volume":"74","issue":"6","pages":"1526-1530"},"origin_organism":{"id":2220,"type":"Bacterium","genus":"Amycolatopsis","species":"oligospora YMF 1.03170","taxon":{"id":232,"name":"Amycolatopsis","rank":"genus","taxon_db":"lpsn","external_id":"515111","ncbi_id":1813,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":203,"name":"Actinobacteria","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":201174},{"id":204,"name":"Actinobacteria","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":null},{"id":224,"name":"Pseudonocardiales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":85010},{"id":225,"name":"Pseudonocardiaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":2070}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/np200187z","structure_smiles":"CC(=CCC/C(=C/C[C@@H](/C(=C/[C@@H]([C@@]12[C@H](C=C([C@@H]([C@@H]1O2)O)CO)O)O)/C)O)/C)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0010034"}],"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)=CCC\\C(C)=C\\C[C@H](O)C(\\C)=C\\[C@H](O)[C@]12O[C@H]1[C@@H](O)C(CO)=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=VTOBGWHJIIZDHV-SDBCYGQVSA-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","Dialkyl ethers","Diterpenoids","Epoxides","Ethers","Fatty Acyls","Fatty alcohols","Hydrocarbon derivatives","Lipids and lipid-like molecules","Long-chain fatty alcohols","Organic compounds","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Prenol lipids","Primary alcohols","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":["Diterpenoid","Long chain fatty alcohol","Fatty alcohol","Fatty acyl","Secondary alcohol","Dialkyl ether","Oxirane","Ether","Oxacycle","Organoheterocyclic compound","Alcohol","Hydrocarbon derivative","Organic oxygen compound","Organooxygen compound","Primary 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/C0002951","name":"Long-chain fatty alcohols","chemont_id":"CHEMONTID:0002951","description":"Fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms."},{"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/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/C0000159","name":"Epoxides","chemont_id":"CHEMONTID:0000159","description":"Compounds containing a cyclic ether with three ring atoms(one oxygen and two carbon atoms)."},{"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":[{"source":"CHEBI","source_id":"CHEBI:68120","annotations":["diterpenoid"]}],"predicted_chebi_terms":["long-chain fatty alcohol (CHEBI:17135)","secondary alcohol (CHEBI:35681)","oxacycle (CHEBI:38104)","epoxide (CHEBI:32955)","ether (CHEBI:25698)","primary alcohol (CHEBI:15734)","organic molecule (CHEBI:72695)","diterpenoid (CHEBI:23849)","chemical entity (CHEBI:24431)","lipid (CHEBI:18059)","organooxygen compound (CHEBI:36963)","aliphatic alcohol (CHEBI:2571)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","organic heterocyclic compound (CHEBI:24532)","ether lipid (CHEBI:64611)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Fatty alcohols (FA05)","C20 isoprenoids (diterpenes) (PR0104)","Fatty Acyls (FA)","Prenol Lipids (PR)"]},"npclassifier":{"isglycoside":false,"class_results":["Farnesane sesquiterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Sesquiterpenoids"]}}