{"id":24068,"npaid":"NPA024068","original_name":"Betaestacin II","mol_formula":"C25H36O4","mol_weight":"400.5590","exact_mass":"400.2614","inchikey":"OVLRNGJHUUCIHT-LLBDNSMRSA-N","smiles":"C[C@H]\\1CC[C@@H]/2/C1=C/C/C(=C/C[C@@]3(CC[C@H]([C@H]3C/C=C2/C)C(C(=O)O)C(=O)O)C)/C","cluster_id":7363,"node_id":3619,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C25H36O4/c1-15-5-8-18-16(2)6-9-19(18)17(3)7-10-21-20(22(23(26)27)24(28)29)12-14-25(21,4)13-11-15/h7-8,11,16,19-22H,5-6,9-10,12-14H2,1-4H3,(H,26,27)(H,28,29)/b15-11+,17-7-,18-8+/t16-,19-,20+,21+,25+/m0/s1","m_plus_h":"401.2687","m_plus_na":"423.2506","origin_reference":{"doi":"10.1016/j.tetlet.2018.02.022","pmid":null,"authors":"Gao, Lei; Narita, Koji; Ozaki, Taro; Kumakura, Naoyoshi; Gan, Pamela; Minami, Atsushi; Liu, Chengwei; Lei, Xiaoguang; Shirasu, Ken; Oikawa, Hideaki","title":"Identification of novel sesterterpenes by genome mining of phytopathogenic fungi Phoma and Colletotrichum sp.","journal":"Tetrahedron Letters","year":2018,"volume":"59","issue":"12","pages":"1136-1139"},"origin_organism":{"id":39,"type":"Fungus","genus":"Unknown-fungus","species":"sp.","taxon":{"id":1724,"name":"Unknown-fungus","rank":"genus","taxon_db":"mycobank","external_id":null,"ncbi_id":null,"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}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1016/j.tetlet.2018.02.022","structure_smiles":"C[C@H]\\1CC[C@@H]/2/C1=C/C/C(=C/C[C@@]3(CC[C@H]([C@H]3C/C=C2/C)C(C(=O)O)C(=O)O)C)/C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[],"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":"[H]\\C1=C2\\[C@@]([H])(C)CC[C@@]2([H])\\C(C)=C([H])/C[C@]2([H])[C@@]([H])(CC[C@@]2(C)C\\C([H])=C(C)\\C1)C(C(O)=O)C(O)=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=OVLRNGJHUUCIHT-LLBDNSMRSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001552","name":"Sesterterpenoids","chemont_id":"CHEMONTID:0001552","description":"Terpenes composed of five consecutive isoprene units."},"ancestors":["1,3-dicarbonyl compounds","Carbonyl compounds","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Dicarboxylic acids and derivatives","Hydrocarbon derivatives","Lipids and lipid-like molecules","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","Prenol lipids","Sesterterpenoids"],"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 sesterterpenoids. These are terpenes composed of five consecutive isoprene units.","substituents":["Sesterterpenoid","1,3-dicarbonyl compound","Dicarboxylic acid or derivatives","Carboxylic acid","Carboxylic acid derivative","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Carbonyl group","Aliphatic homopolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001552","name":"Sesterterpenoids","chemont_id":"CHEMONTID:0001552","description":"Terpenes composed of five consecutive isoprene units."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000346","name":"Dicarboxylic acids and derivatives","chemont_id":"CHEMONTID:0000346","description":"Organic compounds containing exactly two carboxylic acid groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000133","name":"1,3-dicarbonyl compounds","chemont_id":"CHEMONTID:0000133","description":"Carbonyl compounds with the generic formula O=C(R)C(H)C(R')=O, where R and R' can be any group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001205","name":"Carboxylic acids","chemont_id":"CHEMONTID:0001205","description":"Compounds containing a carboxylic acid group with the formula -C(=O)OH."},{"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 homopolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["dicarboxylic acid (CHEBI:35692)","carbonyl compound (CHEBI:36586)","carboxylic acid (CHEBI:33575)","carboxylic acid anion (CHEBI:29067)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","sesterterpenoid (CHEBI:26660)","chemical entity (CHEBI:24431)","organooxygen compound (CHEBI:36963)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","lipid (CHEBI:18059)","ether lipid (CHEBI:64611)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Dicarboxylic acids (FA0117)","C25 isoprenoids (sesterterpenes) (PR0105)","Prenol Lipids (PR)"]},"npclassifier":{"isglycoside":false,"class_results":["Betaestacin-type sesterterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Sesterterpenoids"]}}