{"id":11625,"npaid":"NPA011625","original_name":"Fornicatin E","mol_formula":"C28H42O6","mol_weight":"474.6380","exact_mass":"474.2981","inchikey":"XXRAHMQIWCNBKA-XZFWSZNQSA-N","smiles":"C[C@H](CCC(=O)OC)[C@H]1CC[C@@]2([C@@]1(CC(=O)C3=C2[C@H](CC([C@]3(C)CCC(=O)O)C(=C)C)O)C)C","cluster_id":773,"node_id":671,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C28H42O6/c1-16(2)19-14-20(29)25-24(26(19,4)12-11-22(31)32)21(30)15-28(6)18(10-13-27(25,28)5)17(3)8-9-23(33)34-7/h17-20,29H,1,8-15H2,2-7H3,(H,31,32)/t17-,18-,19?,20+,26+,27+,28-/m1/s1","m_plus_h":"475.3054","m_plus_na":"497.2873","origin_reference":{"doi":"10.1021/np400323u","pmid":24559087,"authors":"Peng, Xing-Rong; Liu, Jie-Qing; Wang, Cui-Fang; Li, Xu-Yang; Shu, Yi; Zhou, Lin; Qiu, Ming-Hua","title":"Hepatoprotective effects of triterpenoids from Ganoderma cochlear","journal":"Journal of Natural Products","year":2014,"volume":"77","issue":"4","pages":"737-743"},"origin_organism":{"id":879,"type":"Fungus","genus":"Ganoderma","species":"cochlear","taxon":{"id":1515,"name":"Ganoderma","rank":"genus","taxon_db":"mycobank","external_id":"17639","ncbi_id":5314,"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":1511,"name":"Polyporales","rank":"order","taxon_db":"mycobank","external_id":"90565","ncbi_id":5303},{"id":1512,"name":"Ganodermataceae","rank":"family","taxon_db":"mycobank","external_id":"80782","ncbi_id":null}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/np400323u","structure_smiles":"C[C@H](CCC(=O)OC)[C@H]1CC[C@@]2([C@@]1(CC(=O)C3=C2[C@H](CC([C@]3(C)CCC(=O)O)C(=C)C)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":"COC(=O)CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@](C)(CCC(O)=O)C(C[C@@H]3O)C(C)=C","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=XXRAHMQIWCNBKA-XZFWSZNQSA-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","Carbocyclic fatty acids","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Cyclic ketones","Cyclohexenones","Dicarboxylic acids and derivatives","Diterpenoids","Fatty Acyls","Fatty acid esters","Fatty acid methyl esters","Fatty acids and conjugates","Hydrocarbon derivatives","Hydroxy fatty acids","Ketones","Lipids and lipid-like molecules","Methyl esters","Organic acids and derivatives","Organic compounds","Organic oxides","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":["Diterpenoid","Seco-podocarpan diterpenoid","Carbocyclic fatty acid","Cyclohexenone","Fatty acid ester","Hydroxy fatty acid","Fatty acid methyl ester","Dicarboxylic acid or derivatives","Fatty acyl","Methyl ester","Secondary alcohol","Ketone","Carboxylic acid ester","Carboxylic acid","Carboxylic acid derivative","Organooxygen compound","Organic oxygen compound","Alcohol","Organic oxide","Carbonyl group","Hydrocarbon derivative","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/C0000495","name":"Carbocyclic fatty acids","chemont_id":"CHEMONTID:0000495","description":"Fatty acids containing a carbocyclic ring ."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000341","name":"Hydroxy fatty acids","chemont_id":"CHEMONTID:0000341","description":"Fatty acids in which the chain bears a hydroxyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003417","name":"Fatty acid methyl esters","chemont_id":"CHEMONTID:0003417","description":"Compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004325","name":"Cyclohexenones","chemont_id":"CHEMONTID:0004325","description":"Compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond."},{"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/C0003416","name":"Methyl esters","chemont_id":"CHEMONTID:0003416","description":"Organic compounds containing a carboxyl group that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=H or organyl group and R'=methyl group."},{"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/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":["carbocyclic fatty acid (CHEBI:35744)","hydroxy fatty acid (CHEBI:24654)","fatty acid methyl ester (CHEBI:4986)","cyclohexenones (CHEBI:48953)","dicarboxylic acid (CHEBI:35692)","carboxylic ester (CHEBI:33308)","secondary alcohol (CHEBI:35681)","carboxylic acid (CHEBI:33575)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","diterpenoid (CHEBI:23849)","chemical entity (CHEBI:24431)","lipid (CHEBI:18059)","organooxygen compound (CHEBI:36963)","monocarboxylic acid (CHEBI:25384)","fatty acid ester (CHEBI:35748)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","carbonyl compound (CHEBI:36586)","ketone (CHEBI:17087)","cyclic ketone (CHEBI:3992)","organic acid (CHEBI:64709)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","ether lipid (CHEBI:64611)","carboxylic acid anion (CHEBI:29067)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Carbocyclic fatty acids (FA0114)","Hydroxy fatty acids (FA0105)","Fatty esters (FA07)","Dicarboxylic acids (FA0117)","C20 isoprenoids (diterpenes) (PR0104)","Fatty Acyls (FA)","Fatty Acids and Conjugates (FA01)","Prenol Lipids (PR)"]},"npclassifier":{"isglycoside":false,"class_results":["Lanostane, Tirucallane and Euphane triterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Triterpenoids"]}}