{"id":19289,"npaid":"NPA019289","original_name":"Reveromycin A 4' methyl ester","mol_formula":"C37H52O11","mol_weight":"672.8120","exact_mass":"672.3510","inchikey":"MXBUPKVCYGAZLR-HHFXENKDSA-N","smiles":"CCCC[C@]1(CC[C@]2(CC[C@@H]([C@H](O2)C/C=C(\\C)/C=C/[C@@H]([C@@H](C)/C=C/C(=O)O)O)C)O[C@H]1/C=C/C(=C/C(=O)O)/C)OC(=O)/C=C/C(=O)OC","cluster_id":1793,"node_id":1452,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C37H52O11/c1-7-8-20-36(48-35(44)18-17-34(43)45-6)22-23-37(47-31(36)15-11-26(3)24-33(41)42)21-19-28(5)30(46-37)14-10-25(2)9-13-29(38)27(4)12-16-32(39)40/h9-13,15-18,24,27-31,38H,7-8,14,19-23H2,1-6H3,(H,39,40)(H,41,42)/b13-9+,15-11+,16-12+,18-17+,25-10+,26-24+/t27-,28-,29-,30+,31-,36+,37-/m0/s1","m_plus_h":"673.3583","m_plus_na":"695.3402","origin_reference":{"doi":"10.1039/c0ob00654h","pmid":21152660,"authors":"Fremlin, Leith; Farrugia, Michelle; Piggott, Andrew M; Khalil, Zeinab; Lacey, Ernest; Capon, Robert J","title":"Reveromycins revealed: new polyketide spiroketals from Australian marine-derived and terrestrial Streptomyces spp. A case of natural products vs. artifacts","journal":"Organic & Biomolecular Chemistry","year":2011,"volume":"9","issue":"4","pages":"1201-1211"},"origin_organism":{"id":3898,"type":"Bacterium","genus":"Streptomyces","species":"sp.","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":"10.1039/c0ob00654h","structure_smiles":"CCCC[C@]1(CC[C@]2(CC[C@@H]([C@H](O2)C/C=C(\\C)/C=C/[C@@H]([C@@H](C)/C=C/C(=O)O)O)C)O[C@H]1/C=C/C(=C/C(=O)O)/C)OC(=O)/C=C/C(=O)OC","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0009631"}],"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":"CCCC[C@]1(CC[C@]2(CC[C@H](C)[C@@H](C\\C=C(/C)\\C=C\\[C@H](O)[C@@H](C)\\C=C\\C(O)=O)O2)O[C@H]1\\C=C\\C(\\C)=C\\C(O)=O)OC(=O)\\C=C\\C(=O)OC","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=MXBUPKVCYGAZLR-HHFXENKDSA-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","C-glycosyl compounds","Carbohydrates and carbohydrate conjugates","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Diterpene glycosides","Diterpenoids","Enoate esters","Ethers","Fatty Acyls","Fatty acid esters","Fatty alcohols","Glycosyl compounds","Hydrocarbon derivatives","Ketals","Lipids and lipid-like molecules","Methyl esters","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Oxanes","Prenol lipids","Secondary alcohols","Terpene glycosides","Tetracarboxylic acids and derivatives"],"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","Tetracarboxylic acid or derivatives","C-glycosyl compound","Glycosyl compound","Fatty alcohol","Ketal","Fatty acid ester","Fatty acyl","Oxane","Alpha,beta-unsaturated carboxylic ester","Enoate ester","Methyl ester","Carboxylic acid ester","Secondary alcohol","Organoheterocyclic compound","Oxacycle","Carboxylic acid","Acetal","Carboxylic acid derivative","Hydrocarbon derivative","Organic oxide","Carbonyl group","Organic oxygen compound","Alcohol","Organooxygen compound","Aliphatic heteropolycyclic 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/C0002966","name":"Tetracarboxylic acids and derivatives","chemont_id":"CHEMONTID:0002966","description":"Carboxylic acids containing exactly four carboxyl groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002204","name":"C-glycosyl compounds","chemont_id":"CHEMONTID:0002204","description":"Glycoside in which a sugar group is bonded through one carbon to another group via a C-glycosidic bond."},{"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/C0004472","name":"Ketals","chemont_id":"CHEMONTID:0004472","description":"Acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000324","name":"Fatty acid esters","chemont_id":"CHEMONTID:0000324","description":"Carboxylic ester derivatives of a fatty acid."},{"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/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/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/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/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":["diterpenoid (CHEBI:23849)","organooxygen compound (CHEBI:36963)","C-glycosyl compound (CHEBI:20857)","aliphatic alcohol (CHEBI:2571)","ketal (CHEBI:59777)","fatty acid ester (CHEBI:35748)","oxanes (CHEBI:46942)","carboxylic ester (CHEBI:33308)","enoate ester (CHEBI:51702)","secondary alcohol (CHEBI:35681)","oxacycle (CHEBI:38104)","carboxylic acid (CHEBI:33575)","carboxylic acid anion (CHEBI:29067)","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)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","carbohydrates and carbohydrate derivatives (CHEBI:78616)","glycoside (CHEBI:24400)","ether (CHEBI:25698)","acetal (CHEBI:59769)","organic heterocyclic compound (CHEBI:24532)","alpha,beta-unsaturated carboxylic ester (CHEBI:51737)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","terpene glycoside (CHEBI:61777)"],"classification_version":"2.1","predicted_lipidmaps_terms":["C20 isoprenoids (diterpenes) (PR0104)","Fatty alcohols (FA05)","Fatty esters (FA07)","Prenol Lipids (PR)","Fatty Acyls (FA)"]},"npclassifier":{"isglycoside":false,"class_results":["Open-chain polyketides"],"pathway_results":["Polyketides"],"superclass_results":["Linear polyketides"]}}