{"id":19695,"npaid":"NPA019695","original_name":"Cystodienoic acid","mol_formula":"C20H32O5","mol_weight":"352.4710","exact_mass":"352.2250","inchikey":"KPQXJVQFJZUGRC-OYMROJHFSA-N","smiles":"C/C(=C\\C(=O)O)/CC[C@@H]1C(CC[C@@]1(C)C/C=C(\\C)/C(=O)O)C(C)(C)O","cluster_id":6309,"node_id":4378,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C20H32O5/c1-13(12-17(21)22)6-7-16-15(19(3,4)25)9-11-20(16,5)10-8-14(2)18(23)24/h8,12,15-16,25H,6-7,9-11H2,1-5H3,(H,21,22)(H,23,24)/b13-12+,14-8+/t15?,16-,20-/m1/s1","m_plus_h":"353.2323","m_plus_na":"375.2142","origin_reference":{"doi":"10.1038/ja.2015.8","pmid":25690355,"authors":"Raju, Ritesh; Mohr, Kathrin I; Bernecker, Steffen; Herrmann, Jennifer; Müller, Rolf","title":"Cystodienoic acid: A new diterpene isolated from the myxobacterium Cystobacter sp","journal":"Journal of Antibiotics","year":2015,"volume":"68","issue":"7","pages":"473-475"},"origin_organism":{"id":5567,"type":"Bacterium","genus":"Cystobacter","species":"ferrugineus Cbfe23","taxon":{"id":173,"name":"Cystobacter","rank":"genus","taxon_db":"lpsn","external_id":"515459","ncbi_id":42,"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":"10.1038/ja.2015.8","structure_smiles":"C/C(=C\\C(=O)O)/CC[C@@H]1C(CC[C@@]1(C)C/C=C(\\C)/C(=O)O)C(C)(C)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0013824"}],"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":"C\\C(CC[C@@H]1C(CC[C@@]1(C)C\\C=C(/C)C(O)=O)C(C)(C)O)=C/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=KPQXJVQFJZUGRC-OYMROJHFSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001550","name":"Sesquiterpenoids","chemont_id":"CHEMONTID:0001550","description":"Terpenes with three consecutive isoprene units."},"ancestors":["Alcohols and polyols","Branched fatty acids","Carbonyl compounds","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Dicarboxylic acids and derivatives","Fatty Acyls","Fatty acids and conjugates","Hydrocarbon derivatives","Hydroxy acids and derivatives","Hydroxy fatty acids","Lipids and lipid-like molecules","Medium-chain fatty acids","Medium-chain hydroxy acids and derivatives","Methyl-branched fatty acids","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","Prenol lipids","Sesquiterpenoids","Tertiary alcohols","Unsaturated fatty acids"],"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","Medium-chain hydroxy acid","Medium-chain fatty acid","Branched fatty acid","Hydroxy fatty acid","Methyl-branched fatty acid","Dicarboxylic acid or derivatives","Fatty acyl","Unsaturated fatty acid","Fatty acid","Tertiary alcohol","Carboxylic acid","Carboxylic acid derivative","Organooxygen compound","Hydrocarbon derivative","Organic oxide","Alcohol","Organic oxygen compound","Carbonyl group","Aliphatic homomonocyclic 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/C0000299","name":"Medium-chain hydroxy acids and derivatives","chemont_id":"CHEMONTID:0000299","description":"Hydroxy acids with a 6 to 12 carbon atoms long side chain."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003086","name":"Medium-chain fatty acids","chemont_id":"CHEMONTID:0003086","description":"Fatty acids with an aliphatic tail that contains between 4 and 12 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/C0000339","name":"Unsaturated fatty acids","chemont_id":"CHEMONTID:0000339","description":"Fatty acids with a chain that contains at least one CC 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/C0001670","name":"Tertiary alcohols","chemont_id":"CHEMONTID:0001670","description":"Compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H )."},{"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 homomonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["carbonyl compound (CHEBI:36586)","medium-chain fatty acid (CHEBI:59554)","methyl-branched fatty acid (CHEBI:62499)","hydroxy fatty acid (CHEBI:24654)","unsaturated fatty acid (CHEBI:27208)","dicarboxylic acid (CHEBI:35692)","tertiary alcohol (CHEBI:26878)","carboxylic acid (CHEBI:33575)","carboxylic acid anion (CHEBI:29067)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","sesquiterpenoid (CHEBI:26658)","chemical entity (CHEBI:24431)","organooxygen compound (CHEBI:36963)","hydroxy carboxylic acid (CHEBI:24669)","lipid (CHEBI:18059)","monocarboxylic acid (CHEBI:25384)","branched-chain fatty acid (CHEBI:35819)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","ether lipid (CHEBI:64611)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Fatty Acids and Conjugates (FA01)","Branched fatty acids (FA0102)","Hydroxy fatty acids (FA0105)","Unsaturated fatty acids (FA0103)","Dicarboxylic acids (FA0117)","C15 isoprenoids (sesquiterpenes) (PR0103)","Fatty Acyls (FA)","Prenol Lipids (PR)"]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":["Terpenoids"],"superclass_results":["Diterpenoids"]}}