{"id":6413,"npaid":"NPA006413","original_name":"Cremeomycin","mol_formula":"C8H6N2O4","mol_weight":"194.1460","exact_mass":"194.0328","inchikey":"HTCPEWKHGGGJBI-UHFFFAOYSA-N","smiles":"COC1=CC=C(C(=O)C1=[N+]=[N-])C(=O)O","cluster_id":2981,"node_id":2282,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C8H6N2O4/c1-14-5-3-2-4(8(12)13)7(11)6(5)10-9/h2-3H,1H3,(H,12,13)","m_plus_h":"195.0401","m_plus_na":"217.0220","origin_reference":{"doi":"10.7164/antibiotics.48.516","pmid":7622439,"authors":"McGUIRE, JAMES N.; WILSON, SCOTT R.; RINEHART, KENNETH L.","title":"Cremeomycin, a Novel Cytotoxic Antibiotic from Streptomyces cremeus. Structure Elucidation and Biological Activity","journal":"Journal of Antibiotics","year":1995,"volume":"48","issue":"6","pages":"516-519"},"origin_organism":{"id":3132,"type":"Bacterium","genus":"Streptomyces","species":"cremeus","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.48.516","structure_smiles":"COC1=CC=C(C(=O)C1=[N+]=[N-])C(=O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0001295"},{"external_db_name":"npmrd","external_db_code":"NP0022342"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003633","name":"Propargyl-type 1,3-dipolar organic compounds","chemont_id":"CHEMONTID:0003633","description":"Organic 1,3-dipolar compounds with the general structure  X#N+-Z- <-> X-=N+=Z <-> X-=N-Z+ <-> X-N=Z (X = C or O, Z = C, N, or O)."},"smiles":"COC1=CC=C(C(O)=O)C(=O)C1=[N+]=[N-]","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=HTCPEWKHGGGJBI-UHFFFAOYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003688","name":"Diazo compounds","chemont_id":"CHEMONTID:0003688","description":"Organic compounds having the divalent diazo group, =N+=N-, attached to a carbon atom."},"ancestors":["Carbonyl compounds","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Cyclic ketones","Diazo compounds","Hydrocarbon derivatives","Ketones","Monocarboxylic acids and derivatives","Organic 1,3-dipolar compounds","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organic zwitterions","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Propargyl-type 1,3-dipolar organic compounds"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003630","name":"Organic 1,3-dipolar compounds","chemont_id":"CHEMONTID:0003630","description":"Electrically neutral organic molecules carrying a positive and a negative charge in one of their major canonical descriptions. In most dipolar compounds the charges are delocalized; however the term is also applied to species where this is not the case. The term 1,3-dipolar compounds is used for those in which a significant canonical resonance form can be represented by a separation of charge over three atoms (in connection with 1,3-dipolar cycloadditions)."},"description":"This compound belongs to the class of organic compounds known as diazo compounds. These are organic compounds having the divalent diazo group, =N+=N-, attached to a carbon atom.","substituents":["Ketone","Cyclic ketone","Diazo compound","Carboxylic acid derivative","Monocarboxylic acid or derivatives","Carboxylic acid","Organic oxide","Hydrocarbon derivative","Organic zwitterion","Carbonyl group","Organooxygen compound","Organonitrogen compound","Organopnictogen compound","Organic oxygen compound","Organic nitrogen compound","Aliphatic homomonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003688","name":"Diazo compounds","chemont_id":"CHEMONTID:0003688","description":"Organic compounds having the divalent diazo group, =N+=N-, attached to a carbon atom."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003487","name":"Cyclic ketones","chemont_id":"CHEMONTID:0003487","description":"Organic compounds containing a ketone that is conjugated to a cyclic moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001137","name":"Monocarboxylic acids and derivatives","chemont_id":"CHEMONTID:0001137","description":"Carboxylic acids containing exactly one carboxyl groups."},{"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/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/C0000278","name":"Organonitrogen compounds","chemont_id":"CHEMONTID:0000278","description":"Organic compounds containing a nitrogen atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003610","name":"Organic zwitterions","chemont_id":"CHEMONTID:0003610","description":"Organic neutral compounds having formal unit electrical charges of opposite sign."},{"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":"Aliphatic homomonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["cyclic ketone (CHEBI:3992)","carbonyl compound (CHEBI:36586)","carboxylic acid (CHEBI:33575)","carboxylic acid anion (CHEBI:29067)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organonitrogen compound (CHEBI:35352)","zwitterion (CHEBI:27369)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","diazo compound (CHEBI:39444)","chemical entity (CHEBI:24431)","oxygen molecular entity (CHEBI:25806)","organooxygen compound (CHEBI:36963)","ketone (CHEBI:17087)","nitrogen molecular entity (CHEBI:51143)","dipolar compound (CHEBI:51151)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":[],"superclass_results":[]}}