{"id":8497,"npaid":"NPA008497","original_name":"Gephyronic acid (hemiketal)","mol_formula":"C26H46O7","mol_weight":"470.6470","exact_mass":"470.3244","inchikey":"ABLGLEMPOXGHOL-LSACBJEOSA-N","smiles":"C[C@@H]1[C@@H](O[C@](C([C@H]1OC)(C)C)([C@@H](C)C[C@H](C)[C@@H]([C@@]2([C@H](O2)[C@@H](C)C=C(C)C)C)O)O)CC(=O)O","cluster_id":3636,"node_id":946,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C26H46O7/c1-14(2)11-16(4)22-25(9,33-22)21(29)15(3)12-17(5)26(30)24(7,8)23(31-10)18(6)19(32-26)13-20(27)28/h11,15-19,21-23,29-30H,12-13H2,1-10H3,(H,27,28)/t15-,16-,17-,18+,19-,21-,22+,23-,25+,26-/m0/s1","m_plus_h":"471.3317","m_plus_na":"493.3136","origin_reference":{"doi":"10.1002/anie.201005530","pmid":21246696,"authors":"Nicolas, Lionel; Anderl, Timo; Sasse, Florenz; Steinmetz, Heinrich; Jansen, Rolf; Höfle, Gerhard; Laschat, Sabine; Taylor, Richard E","title":"Gephyronic acid, a missing link between polyketide inhibitors of eukaryotic protein synthesis (part I): Structural revision and stereochemical assignment of gephyronic acid","journal":"Angewandte Chemie International Edition","year":2011,"volume":"50","issue":"4","pages":"938-941"},"origin_organism":{"id":1975,"type":"Bacterium","genus":"Archangium","species":"gephyra","taxon":{"id":172,"name":"Archangium","rank":"genus","taxon_db":"lpsn","external_id":"515166","ncbi_id":47,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":2,"name":"Proteobacteria","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":1224},{"id":168,"name":"Deltaproteobacteria","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":28221},{"id":169,"name":"Myxococcales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":29},{"id":170,"name":"Archangiaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":39}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1002/anie.201005530","structure_smiles":"C[C@@H]1[C@@H](O[C@](C([C@H]1OC)(C)C)([C@@H](C)C[C@H](C)[C@@H]([C@@]2([C@H](O2)[C@@H](C)C=C(C)C)C)O)O)CC(=O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0009727"}],"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](C)[C@H](CC(O)=O)O[C@@](O)([C@@H](C)C[C@H](C)[C@H](O)[C@@]2(C)O[C@@H]2[C@@H](C)C=C(C)C)C1(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=ABLGLEMPOXGHOL-LSACBJEOSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002049","name":"Terpene glycosides","chemont_id":"CHEMONTID:0002049","description":"Prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone."},"ancestors":["Alcohols and polyols","Carbonyl compounds","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Dialkyl ethers","Diterpene glycosides","Diterpenoids","Epoxides","Ethers","Hemiacetals","Hydrocarbon derivatives","Lipids and lipid-like molecules","Monocarboxylic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Oxanes","Prenol lipids","Secondary alcohols","Terpene glycosides"],"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 diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated.","substituents":["Diterpene glycoside","Diterpenoid","Oxane","Hemiacetal","Secondary alcohol","Carboxylic acid derivative","Carboxylic acid","Dialkyl ether","Oxirane","Ether","Monocarboxylic acid or derivatives","Oxacycle","Organoheterocyclic compound","Alcohol","Hydrocarbon derivative","Carbonyl group","Organooxygen compound","Organic oxygen compound","Organic oxide","Aliphatic heteromonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001755","name":"Diterpene glycosides","chemont_id":"CHEMONTID:0001755","description":"Diterpenoids in which an isoprene unit is glycosylated."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001551","name":"Diterpenoids","chemont_id":"CHEMONTID:0001551","description":"Terpene compounds formed by four isoprene units."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002012","name":"Oxanes","chemont_id":"CHEMONTID:0002012","description":"Compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five 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/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/C0001137","name":"Monocarboxylic acids and derivatives","chemont_id":"CHEMONTID:0001137","description":"Carboxylic acids containing exactly one carboxyl groups."},{"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/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."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001831","name":"Carbonyl compounds","chemont_id":"CHEMONTID:0001831","description":"Organic compounds containing a carbonyl group, with the general structure RC(=O)R', where R=organyl, R'=H, N, O, organyl group or halide group."}],"molecular_framework":"Aliphatic heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["diterpenoid (CHEBI:23849)","oxanes (CHEBI:46942)","secondary alcohol (CHEBI:35681)","hemiacetal (CHEBI:5653)","oxacycle (CHEBI:38104)","monocarboxylic acid (CHEBI:25384)","epoxide (CHEBI:32955)","ether (CHEBI:25698)","carboxylic acid (CHEBI:33575)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","diterpene glycoside (CHEBI:71939)","chemical entity (CHEBI:24431)","lipid (CHEBI:18059)","ether lipid (CHEBI:64611)","organic heterocyclic compound (CHEBI:24532)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","organic acid (CHEBI:64709)","terpene glycoside (CHEBI:61777)","carboxylic acid anion (CHEBI:29067)"],"classification_version":"2.1","predicted_lipidmaps_terms":["C20 isoprenoids (diterpenes) (PR0104)","Prenol Lipids (PR)"]},"npclassifier":{"isglycoside":true,"class_results":["Open-chain polyketides"],"pathway_results":["Polyketides"],"superclass_results":["Linear polyketides"]}}