{"id":15740,"npaid":"NPA015740","original_name":"Merochlorin B","mol_formula":"C25H29ClO4","mol_weight":"428.9560","exact_mass":"428.1754","inchikey":"WEFLJOVONZPAEL-PNTFMKQHSA-N","smiles":"CC(C)=CCC[C@]1(C)OC2=C(Cl)C(=O)C3=C(O)C=C(O)C=C3[C@@]23CC(=C(C)C)C[C@@H]13","cluster_id":3480,"node_id":2622,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C25H29ClO4/c1-13(2)7-6-8-24(5)19-9-15(14(3)4)12-25(19)17-10-16(27)11-18(28)20(17)22(29)21(26)23(25)30-24/h7,10-11,19,27-28H,6,8-9,12H2,1-5H3/t19-,24-,25+/m0/s1","m_plus_h":"429.1827","m_plus_na":"451.1646","origin_reference":{"doi":"10.1021/ja305665f","pmid":22784372,"authors":"Kaysser, Leonard; Bernhardt, Peter; Nam, Sang-Jip; Loesgen, Sandra; Ruby, J. Graham; Skewes-Cox, Peter; Jensen, Paul R.; Fenical, William; Moore, Bradley S.","title":"Merochlorins A-D, cyclic meroterpenoid antibiotics biosynthesized in divergent pathways with vanadium-dependent chloroperoxidases","journal":"Journal of the American Chemical Society","year":2012,"volume":"134","issue":"29","pages":"11988-11991"},"origin_organism":{"id":3546,"type":"Bacterium","genus":"Streptomyces","species":"sp. strain CNH-189","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":["10.1021/ol500800z"],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/ja305665f","structure_smiles":"CC(C)=CCC[C@]1(C)OC2=C(Cl)C(=O)C3=C(O)C=C(O)C=C3[C@@]23CC(=C(C)C)C[C@@H]13","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0001083"},{"external_db_name":"npmrd","external_db_code":"NP0010967"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001634","name":"Naphthofurans","chemont_id":"CHEMONTID:0001634","description":"Compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon  made up of two fused benzene rings."},"smiles":"CC(C)=CCCC1(C)OC2=C(Cl)C(=O)C3=C(O)C=C(O)C=C3C22CC(CC12)=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=WEFLJOVONZPAEL-UHFFFAOYSA-N","subclass":null,"ancestors":["1-hydroxy-2-unsubstituted benzenoids","1-hydroxy-4-unsubstituted benzenoids","Alpha-chloroketones","Alpha-haloketones","Aromatic monoterpenoids","Aryl ketones","Benzenoids","Carbonyl compounds","Chemical entities","Chloroalkenes","Haloalkenes","Hydrocarbon derivatives","Ketones","Lipids and lipid-like molecules","Monoterpenoids","Naphthalenes","Naphthofurans","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organochlorides","Organohalogen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Phenols","Prenol lipids","Tetrahydrofurans","Vinyl chlorides","Vinyl halides","Vinylogous acids","Vinylogous esters"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000002","name":"Organoheterocyclic compounds","chemont_id":"CHEMONTID:0000002","description":"Compounds containing a ring with least one carbon atom and one non-carbon atom."},"description":"This compound belongs to the class of organic compounds known as naphthofurans. These are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon  made up of two fused benzene rings.","substituents":["Naphthofuran","Aromatic monoterpenoid","Monoterpenoid","Naphthalene","Aryl ketone","1-hydroxy-4-unsubstituted benzenoid","1-hydroxy-2-unsubstituted benzenoid","Benzenoid","Alpha-haloketone","Alpha-chloroketone","Tetrahydrofuran","Vinylogous ester","Vinylogous acid","Ketone","Vinyl halide","Vinyl chloride","Haloalkene","Chloroalkene","Oxacycle","Organic oxygen compound","Organohalogen compound","Organochloride","Organooxygen compound","Hydrocarbon derivative","Organic oxide","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001634","name":"Naphthofurans","chemont_id":"CHEMONTID:0001634","description":"Compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon  made up of two fused benzene rings."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000023","name":"Naphthalenes","chemont_id":"CHEMONTID:0000023","description":"Compounds containing a naphthalene moiety, which consists of two fused benzene rings."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000051","name":"Aromatic monoterpenoids","chemont_id":"CHEMONTID:0000051","description":"Monoterpenoids containing at least one aromatic ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003670","name":"Aryl ketones","chemont_id":"CHEMONTID:0003670","description":"Organic aromatic compounds that contain a ketone group substituted at one C-atom with an aryl group. They have the generic structure RC(=O)R', where R = aryl group and R'=organyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004647","name":"1-hydroxy-4-unsubstituted benzenoids","chemont_id":"CHEMONTID:0004647","description":"Phenols that are unsubstituted at the 4-position."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004646","name":"1-hydroxy-2-unsubstituted benzenoids","chemont_id":"CHEMONTID:0004646","description":"Phenols that a unsubstituted at the 2-position."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003891","name":"Vinylogous esters","chemont_id":"CHEMONTID:0003891","description":"Organic compounds containing an ester group, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003889","name":"Vinylogous acids","chemont_id":"CHEMONTID:0003889","description":"Organic compounds containing a hydroxyl group, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002648","name":"Tetrahydrofurans","chemont_id":"CHEMONTID:0002648","description":"Heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004809","name":"Alpha-chloroketones","chemont_id":"CHEMONTID:0004809","description":"Organic compounds contaning a chlorine atom attached to the alpha carbon atom relative to C=O group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002863","name":"Vinyl chlorides","chemont_id":"CHEMONTID:0002863","description":"Vinyl halides in which a chlorine atom is bonded to an sp2-hybridised carbon atom."},{"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/C0003905","name":"Chloroalkenes","chemont_id":"CHEMONTID:0003905","description":"Compounds derived from an alkene by replacing a hydrogen atom with a chlorine atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001516","name":"Organochlorides","chemont_id":"CHEMONTID:0001516","description":"Compounds containing a chemical bond between a carbon atom and a chlorine atom."},{"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":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["naphthalenes (CHEBI:25477)","monoterpenoid (CHEBI:25409)","aromatic ketone (CHEBI:76224)","phenols (CHEBI:33853)","enone (CHEBI:51689)","enol ether (CHEBI:47985)","enol (CHEBI:33823)","oxolanes (CHEBI:26912)","ketone (CHEBI:17087)","organochlorine compound (CHEBI:36683)","oxacycle (CHEBI:38104)","chloroalkene (CHEBI:36387)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","naphthofuran (CHEBI:39270)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","lipid (CHEBI:18059)","ether lipid (CHEBI:64611)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","carbonyl compound (CHEBI:36586)","organic heterocyclic compound (CHEBI:24532)","organohalogen compound (CHEBI:36684)"],"classification_version":"2.1","predicted_lipidmaps_terms":["C10 isoprenoids (monoterpenes) (PR0102)","Prenol Lipids (PR)"]},"npclassifier":{"isglycoside":false,"class_results":["Miscellaneous meroterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Meroterpenoids"]}}