{"id":1132,"npaid":"NPA001132","original_name":"Cochlate A","mol_formula":"C28H40O6","mol_weight":"472.6220","exact_mass":"472.2825","inchikey":"OOXMSJIUFKXBFG-RYTWZWMPSA-N","smiles":"C[C@H](CCC(=O)OC)[C@H]1CC[C@@]2([C@@]1(CC(=O)C3=C2[C@@H]4C[C@H]([C@](C3)(O4)CCC(=O)O)C(=C)C)C)C","cluster_id":773,"node_id":671,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C28H40O6/c1-16(2)20-13-22-25-18(14-28(20,34-22)12-10-23(30)31)21(29)15-27(5)19(9-11-26(25,27)4)17(3)7-8-24(32)33-6/h17,19-20,22H,1,7-15H2,2-6H3,(H,30,31)/t17-,19-,20+,22+,26+,27-,28+/m1/s1","m_plus_h":"473.2898","m_plus_na":"495.2717","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]4C[C@H]([C@](C3)(O4)CCC(=O)O)C(=C)C)C)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0012547"}],"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[C@]4(CCC(O)=O)O[C@H]3C[C@H]4C(C)=C)C(=O)C[C@]12C","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=OOXMSJIUFKXBFG-RYTWZWMPSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001550","name":"Sesquiterpenoids","chemont_id":"CHEMONTID:0001550","description":"Terpenes with three consecutive isoprene units."},"ancestors":["Carbocyclic fatty acids","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Cyclic ketones","Cyclohexenones","Dialkyl ethers","Dicarboxylic acids and derivatives","Ethers","Fatty Acyls","Fatty acid esters","Fatty acid methyl esters","Fatty acids and conjugates","Hydrocarbon derivatives","Ketones","Lipids and lipid-like molecules","Methyl esters","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Oxolanes","Prenol lipids","Pyrans","Sesquiterpenoids"],"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 sesquiterpenoids. These are terpenes with three consecutive isoprene units.","substituents":["Sesquiterpenoid","Carbocyclic fatty acid","Cyclohexenone","Fatty acid ester","Fatty acid methyl ester","Dicarboxylic acid or derivatives","Pyran","Fatty acyl","Oxolane","Methyl ester","Ketone","Carboxylic acid ester","Oxacycle","Ether","Dialkyl ether","Carboxylic acid","Carboxylic acid derivative","Organoheterocyclic compound","Organooxygen compound","Hydrocarbon derivative","Organic oxide","Carbonyl group","Organic oxygen compound","Aliphatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001550","name":"Sesquiterpenoids","chemont_id":"CHEMONTID:0001550","description":"Terpenes with three consecutive 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/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/C0000086","name":"Pyrans","chemont_id":"CHEMONTID:0000086","description":"Compounds containing a pyran ring, which is a six-member heterocyclic, non-aromatic ring with five carbon atoms, one oxygen atom and  two ring double bonds."},{"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/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/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/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/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 heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["carbocyclic fatty acid (CHEBI:35744)","fatty acid methyl ester (CHEBI:4986)","cyclohexenones (CHEBI:48953)","pyrans (CHEBI:26407)","dicarboxylic acid (CHEBI:35692)","oxolanes (CHEBI:26912)","carboxylic ester (CHEBI:33308)","oxacycle (CHEBI:38104)","ether (CHEBI:25698)","carboxylic acid (CHEBI:33575)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","sesquiterpenoid (CHEBI:26658)","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 heterocyclic compound (CHEBI:24532)","organic acid (CHEBI:64709)","ether lipid (CHEBI:64611)","carboxylic acid anion (CHEBI:29067)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Carbocyclic fatty acids (FA0114)","Fatty esters (FA07)","Dicarboxylic acids (FA0117)","C15 isoprenoids (sesquiterpenes) (PR0103)","Fatty Acyls (FA)","Fatty Acids and Conjugates (FA01)","Prenol Lipids (PR)"]},"npclassifier":{"isglycoside":false,"class_results":["Cycloartane triterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Triterpenoids"]}}