{"id":20962,"npaid":"NPA020962","original_name":"Deoxypentalenylglucuron","mol_formula":"C21H30O8","mol_weight":"410.4630","exact_mass":"410.1941","inchikey":"BFYOGFPGIVIQCC-UPUKJNKPSA-N","smiles":"C[C@@H]1CC[C@@H]2[C@]13CC(C[C@H]3C=C2C(=O)O[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)(C)C","cluster_id":6578,"node_id":4558,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C21H30O8/c1-9-4-5-12-11(6-10-7-20(2,3)8-21(9,10)12)18(27)29-19-15(24)13(22)14(23)16(28-19)17(25)26/h6,9-10,12-16,19,22-24H,4-5,7-8H2,1-3H3,(H,25,26)/t9-,10-,12+,13+,14+,15+,16+,19+,21-/m1/s1","m_plus_h":"411.2014","m_plus_na":"433.1833","origin_reference":{"doi":"10.7164/antibiotics.36.226","pmid":6833143,"authors":"Takahashi S; Takeuchi M; Arai M; Seto H; Otake N","title":"Studies on biosynthesis of pentalenolactone. V isolation of deoxypentalenylglucuron.","journal":"Journal of Antibiotics","year":1983,"volume":"36","issue":"3","pages":"226-228"},"origin_organism":{"id":558,"type":"Bacterium","genus":"Streptomyces","species":"omiyaensis","taxon":{"id":283,"name":"Streptomyces","rank":"genus","taxon_db":"lpsn","external_id":"517119","ncbi_id":1883,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":203,"name":"Actinobacteria","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":201174},{"id":204,"name":"Actinobacteria","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":null},{"id":275,"name":"Streptomycetales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":85011},{"id":276,"name":"Streptomycetaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":2062}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.7164/antibiotics.36.226","structure_smiles":"C[C@@H]1CC[C@@H]2[C@]13CC(C[C@H]3C=C2C(=O)O[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)(C)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0021967"}],"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":"[H][C@@]1(C)CC[C@@]2([H])C(=C[C@]3([H])CC(C)(C)C[C@]123)C(=O)O[C@]1([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@]1([H])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=BFYOGFPGIVIQCC-UPUKJNKPSA-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":["Acetals","Alcohols and polyols","Alpha,beta-unsaturated carboxylic esters","Angular triquinanes","Beta hydroxy acids and derivatives","Carbohydrates and carbohydrate conjugates","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Dicarboxylic acids and derivatives","Enoate esters","Ethers","Glucuronic acid derivatives","Glucuronides","Hydrocarbon derivatives","Hydroxy acids and derivatives","Lipids and lipid-like molecules","Monosaccharides","O-glucuronides","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Oxanes","Polyols","Prenol lipids","Pyrans","Secondary alcohols","Sesquiterpenoids","Sugar acids and derivatives","Terpene glycosides","Triquinane 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 terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone.","substituents":["Terpene glycoside","Angular triquinane sesquiterpenoid","Sesquiterpenoid","O-glucuronide","1-o-glucuronide","Glucuronic acid or derivatives","Beta-hydroxy acid","Pyran","Oxane","Monosaccharide","Hydroxy acid","Dicarboxylic acid or derivatives","Alpha,beta-unsaturated carboxylic ester","Enoate ester","Secondary alcohol","Carboxylic acid ester","Oxacycle","Organoheterocyclic compound","Polyol","Carboxylic acid","Carboxylic acid derivative","Acetal","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Carbonyl group","Alcohol","Aliphatic heteropolycyclic compound"],"direct_parent":{"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."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003582","name":"Angular triquinanes","chemont_id":"CHEMONTID:0003582","description":"Triquinane with a structure based on a [6.3.0.0^1,5] undecane carbon skeleton."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002813","name":"O-glucuronides","chemont_id":"CHEMONTID:0002813","description":"Glucuronides in which the aglycone is linked to the carbohydrate unit through an O-glycosidic bond."},{"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/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/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/C0001540","name":"Monosaccharides","chemont_id":"CHEMONTID:0001540","description":"Compounds containing one carbohydrate unit not glycosidically linked to another such unit, and no set of two or more glycosidically linked carbohydrate units. Monosaccharides have the general formula CnH2nOn."},{"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/C0003626","name":"Enoate esters","chemont_id":"CHEMONTID:0003626","description":"An alpha,beta-unsaturated carboxylic ester of general formula R1C(R2)=C(R3)C(=O)OR4 (R4= organyl compound) in which the ester C=O function is conjugated to a C=C double bond at the alpha,beta position."},{"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/C0002286","name":"Polyols","chemont_id":"CHEMONTID:0002286","description":"Organic compounds containing more than one hydroxyl groups."},{"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/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/C0001656","name":"Acetals","chemont_id":"CHEMONTID:0001656","description":"Compounds having the structure R2C(OR')2 ( R' not Hydrogen) and thus diethers of geminal diols. Originally, the term was confined to derivatives of aldehydes (one R = H), but it now applies equally to derivatives of ketones (neither R = H ). Mixed acetals have different R' groups."},{"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 heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["sesquiterpenoid (CHEBI:26658)","glucosiduronic acid (CHEBI:24302)","3-hydroxy carboxylic acid (CHEBI:61355)","pyrans (CHEBI:26407)","oxanes (CHEBI:46942)","monosaccharide (CHEBI:35381)","dicarboxylic acid (CHEBI:35692)","enoate ester (CHEBI:51702)","secondary alcohol (CHEBI:35681)","polyol (CHEBI:26191)","oxacycle (CHEBI:38104)","carboxylic acid (CHEBI:33575)","carboxylic acid anion (CHEBI:29067)","acetal (CHEBI:59769)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","terpene glycoside (CHEBI:61777)","chemical entity (CHEBI:24431)","lipid (CHEBI:18059)","ether lipid (CHEBI:64611)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","carbohydrates and carbohydrate derivatives (CHEBI:78616)","carbohydrate acid derivative (CHEBI:63436)","hydroxy carboxylic acid (CHEBI:24669)","organic heterocyclic compound (CHEBI:24532)","carboxylic ester (CHEBI:33308)","alpha,beta-unsaturated carboxylic ester (CHEBI:51737)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","ether (CHEBI:25698)"],"classification_version":"2.1","predicted_lipidmaps_terms":["C15 isoprenoids (sesquiterpenes) (PR0103)","Dicarboxylic acids (FA0117)","Prenol Lipids (PR)"]},"npclassifier":{"isglycoside":true,"class_results":["Pentalenane sesquiterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Sesquiterpenoids"]}}