{"id":13382,"npaid":"NPA013382","original_name":"Pyralomicin 1a","mol_formula":"C20H19Cl2NO7","mol_weight":"456.2780","exact_mass":"455.0539","inchikey":"JPPZZIRKTBZEAJ-JLBIYAHBSA-N","smiles":"CC1=CC(=C(C2=C1OC3=C(C2=O)C=C(N3[C@@H]4C=C([C@H]([C@@H]([C@H]4O)O)OC)CO)Cl)O)Cl","cluster_id":3102,"node_id":2369,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C20H19Cl2NO7/c1-7-3-10(21)15(26)13-14(25)9-5-12(22)23(20(9)30-18(7)13)11-4-8(6-24)19(29-2)17(28)16(11)27/h3-5,11,16-17,19,24,26-28H,6H2,1-2H3/t11-,16+,17-,19-/m1/s1","m_plus_h":"456.0612","m_plus_na":"478.0431","origin_reference":{"doi":"10.7164/antibiotics.49.651","pmid":8784427,"authors":"Kawamura, Naoto; Sawa, Ryuichi; Takahashi, Yoshikazu; Isshiki, Kunio; Sawa, Tsutomu; Naganawa, Hiroshi; Takeuchi, Tomio","title":"Pyralomicins, novel antibiotics from Microtetraspora spiralis. II. Structure determination","journal":"Journal of Antibiotics","year":1996,"volume":"49","issue":"7","pages":"651-656"},"origin_organism":{"id":3234,"type":"Bacterium","genus":"Microtetraspora","species":"spiralis MI178-34","taxon":{"id":209,"name":"Microtetraspora","rank":"genus","taxon_db":"lpsn","external_id":"516101","ncbi_id":1995,"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":205,"name":"Streptosporangiales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":85012},{"id":206,"name":"Streptosporangiaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":2004}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.7164/antibiotics.49.651","structure_smiles":"CC1=CC(=C(C2=C1OC3=C(C2=O)C=C(N3[C@@H]4C=C([C@H]([C@@H]([C@H]4O)O)OC)CO)Cl)O)Cl","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0001038"},{"external_db_name":"npmrd","external_db_code":"NP0023226"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000123","name":"Benzopyrans","chemont_id":"CHEMONTID:0000123","description":"Organic compounds containing a benzene ring fused to a pyran ring. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds."},"smiles":"CO[C@H]1[C@H](O)[C@@H](O)[C@@H](C=C1CO)N1C(Cl)=CC2=C1OC1=C(C(O)=C(Cl)C=C1C)C2=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=JPPZZIRKTBZEAJ-JLBIYAHBSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003410","name":"1-benzopyrans","chemont_id":"CHEMONTID:0003410","description":"Organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position."},"ancestors":["1-benzopyrans","Alcohols and polyols","Aryl chlorides","Aryl halides","Azacyclic compounds","Benzenoids","Benzopyrans","Chemical entities","Chromones","Cyclic alcohols and derivatives","Cyclitols and derivatives","Dialkyl ethers","Ethers","Heteroaromatic compounds","Hydrocarbon derivatives","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organochlorides","Organohalogen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Oxacyclic compounds","Primary alcohols","Pyranones and derivatives","Pyrans","Pyrroles","Secondary alcohols","Substituted pyrroles","Vinylogous acids","Vinylogous amides"],"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 chromones. These are compounds containing a benzopyran-4-one moiety.","substituents":["Chromone","Pyranone","Cyclitol or derivatives","Aryl chloride","Aryl halide","Pyran","Benzenoid","Substituted pyrrole","Heteroaromatic compound","Pyrrole","Vinylogous amide","Vinylogous acid","Secondary alcohol","Dialkyl ether","Ether","Oxacycle","Azacycle","Organooxygen compound","Organonitrogen compound","Organochloride","Organohalogen compound","Organic nitrogen compound","Alcohol","Organic oxide","Organopnictogen compound","Primary alcohol","Hydrocarbon derivative","Organic oxygen compound","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000144","name":"Chromones","chemont_id":"CHEMONTID:0000144","description":"Compounds containing a benzopyran-4-one moiety."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000481","name":"Pyranones and derivatives","chemont_id":"CHEMONTID:0000481","description":"Compounds containing a pyran ring which bears a ketone."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002257","name":"Substituted pyrroles","chemont_id":"CHEMONTID:0002257","description":"Heterocyclic compounds containing a pyrrole ring substituted at one or more positions."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001030","name":"Aryl chlorides","chemont_id":"CHEMONTID:0001030","description":"Organic compounds containing the acyl chloride functional group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002448","name":"Benzenoids","chemont_id":"CHEMONTID:0002448","description":"Aromatic compounds containing one or more benzene rings."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002509","name":"Cyclitols and derivatives","chemont_id":"CHEMONTID:0002509","description":"Compounds containing a cycloalkane moiety with one hydroxyl group on each of three or more ring atoms. These of also include derivatives where the hydrogen atom of one or more of the hydroxyl groups is replaced with another atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003890","name":"Vinylogous amides","chemont_id":"CHEMONTID:0003890","description":"Organic compounds containing an amine 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/C0004144","name":"Heteroaromatic compounds","chemont_id":"CHEMONTID:0004144","description":"Compounds containing an aromatic ring where a carbon atom is linked to an hetero 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/C0004139","name":"Azacyclic compounds","chemont_id":"CHEMONTID:0004139","description":"Organic compounds containing an heterocycle with at least one nitrogen atom and one carbon atom linked to each other."},{"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/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/C0000278","name":"Organonitrogen compounds","chemont_id":"CHEMONTID:0000278","description":"Organic compounds containing a nitrogen atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000286","name":"Primary alcohols","chemont_id":"CHEMONTID:0000286","description":"Compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004557","name":"Organopnictogen compounds","chemont_id":"CHEMONTID:0004557","description":"Compounds containing a bond between carbon a pnictogen atom. Pnictogens are p-block element atoms that are in the group 15 of the periodic table."},{"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/C0003940","name":"Organic oxides","chemont_id":"CHEMONTID:0003940","description":"Organic compounds containing an oxide group."},{"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."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["pyranone (CHEBI:37963)","pyrroles (CHEBI:26455)","organochlorine compound (CHEBI:36683)","benzenoid aromatic compound (CHEBI:33836)","organooxygen compound (CHEBI:36963)","enone (CHEBI:51689)","enamine (CHEBI:47989)","enol (CHEBI:33823)","organic aromatic compound (CHEBI:33659)","secondary alcohol (CHEBI:35681)","organonitrogen heterocyclic compound (CHEBI:38101)","oxacycle (CHEBI:38104)","ether (CHEBI:25698)","organonitrogen compound (CHEBI:35352)","primary alcohol (CHEBI:15734)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organic molecule (CHEBI:72695)","organic oxide (CHEBI:25701)","chromones (CHEBI:23238)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","pyrans (CHEBI:26407)","organohalogen compound (CHEBI:36684)","haloarene (CHEBI:50887)","oxygen molecular entity (CHEBI:25806)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","nitrogen molecular entity (CHEBI:51143)","benzopyran (CHEBI:22727)","1-benzopyran (CHEBI:38443)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Benzopyranoids (PK1311)"]},"npclassifier":{"isglycoside":false,"class_results":["Amino cyclitols"],"pathway_results":["Carbohydrates"],"superclass_results":["Polyols"]}}