{"id":1724,"npaid":"NPA001724","original_name":"Gephyronic acid","mol_formula":"C26H46O7","mol_weight":"470.6470","exact_mass":"470.3244","inchikey":"QQRFTCUQLLWQEO-AVPWRDOMSA-N","smiles":"C[C@@H](C[C@H](C)C(=O)C(C)(C)[C@H]([C@H](C)[C@H](CC(=O)O)O)OC)[C@@H]([C@@]1([C@H](O1)[C@@H](C)C=C(C)C)C)O","cluster_id":1098,"node_id":946,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C26H46O7/c1-14(2)11-17(5)23-26(9,33-23)22(31)16(4)12-15(3)21(30)25(7,8)24(32-10)18(6)19(27)13-20(28)29/h11,15-19,22-24,27,31H,12-13H2,1-10H3,(H,28,29)/t15-,16-,17-,18+,19-,22-,23+,24-,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":1233,"type":"Bacterium","genus":"Archangium","species":"gephyrastrain Ar 3895","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":["10.1002/anie.201005605"],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1002/anie.201005530","structure_smiles":"C[C@@H](C[C@H](C)C(=O)C(C)(C)[C@H]([C@H](C)[C@H](CC(=O)O)O)OC)[C@@H]([C@@]1([C@H](O1)[C@@H](C)C=C(C)C)C)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0000069"},{"external_db_name":"npmrd","external_db_code":"NP0009725"}],"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]([C@H](C)[C@@H](O)CC(O)=O)C(C)(C)C(=O)[C@@H](C)C[C@H](C)[C@H](O)[C@@]1(C)O[C@@H]1[C@@H](C)C=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=QQRFTCUQLLWQEO-AVPWRDOMSA-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","Beta hydroxy acids and derivatives","Branched fatty acids","Carbonyl compounds","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Dialkyl ethers","Diterpenoids","Epoxides","Epoxy fatty acids","Ethers","Fatty Acyls","Fatty acids and conjugates","Fatty alcohols","Heterocyclic fatty acids","Hydrocarbon derivatives","Hydroxy acids and derivatives","Hydroxy fatty acids","Ketones","Lipids and lipid-like molecules","Long-chain fatty acids","Methyl-branched fatty acids","Monocarboxylic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic 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","Long-chain fatty acid","Fatty alcohol","Beta-hydroxy acid","Branched fatty acid","Epoxy fatty acid","Heterocyclic fatty acid","Methyl-branched fatty acid","Hydroxy fatty acid","Fatty acyl","Hydroxy acid","Ketone","Secondary alcohol","Monocarboxylic acid or derivatives","Organoheterocyclic compound","Carboxylic acid derivative","Ether","Oxacycle","Oxirane","Carboxylic acid","Dialkyl ether","Organooxygen compound","Hydrocarbon derivative","Alcohol","Carbonyl group","Organic oxide","Organic oxygen compound","Aliphatic heteromonocyclic 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/C0002949","name":"Long-chain fatty acids","chemont_id":"CHEMONTID:0002949","description":"Fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001334","name":"Fatty alcohols","chemont_id":"CHEMONTID:0001334","description":"Aliphatic alcohols consisting of a chain of a least six carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003544","name":"Methyl-branched fatty acids","chemont_id":"CHEMONTID:0003544","description":"Fatty acids with an acyl chain that has a methyl branch. Usually, they are saturated and contain only one or more methyl group. However, branches other than methyl may be present."},{"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/C0001537","name":"Epoxy fatty acids","chemont_id":"CHEMONTID:0001537","description":"Fatty acids containing an oxirane ring as part of the aliphatic chain."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001713","name":"Beta hydroxy acids and derivatives","chemont_id":"CHEMONTID:0001713","description":"Compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom."},{"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/C0000118","name":"Ketones","chemont_id":"CHEMONTID:0000118","description":"Organic compounds  in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol."},{"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."}],"molecular_framework":"Aliphatic heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["long-chain fatty acid (CHEBI:15904)","aliphatic alcohol (CHEBI:2571)","methyl-branched fatty acid (CHEBI:62499)","hydroxy fatty acid (CHEBI:24654)","epoxy fatty acid (CHEBI:61498)","3-hydroxy carboxylic acid (CHEBI:61355)","secondary alcohol (CHEBI:35681)","ketone (CHEBI:17087)","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)","diterpenoid (CHEBI:23849)","chemical entity (CHEBI:24431)","lipid (CHEBI:18059)","organooxygen compound (CHEBI:36963)","branched-chain fatty acid (CHEBI:35819)","heterocyclic fatty acid (CHEBI:48847)","organic acid (CHEBI:64709)","hydroxy carboxylic acid (CHEBI:24669)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","carbonyl compound (CHEBI:36586)","organic heterocyclic compound (CHEBI:24532)","ether lipid (CHEBI:64611)","carboxylic acid anion (CHEBI:29067)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Fatty Acids and Conjugates (FA01)","Fatty alcohols (FA05)","Branched fatty acids (FA0102)","Hydroxy fatty acids (FA0105)","Epoxy fatty acids (FA0107)","C20 isoprenoids (diterpenes) (PR0104)","Fatty Acyls (FA)","Heterocyclic fatty acids (FA0115)","Prenol Lipids (PR)"]},"npclassifier":{"isglycoside":false,"class_results":["Open-chain polyketides"],"pathway_results":["Polyketides"],"superclass_results":["Linear polyketides"]}}