{"id":2298,"npaid":"NPA002298","original_name":"HMP-M3","mol_formula":"C22H18O9","mol_weight":"426.3770","exact_mass":"426.0951","inchikey":"UOWFIGRXUGGISU-UHFFFAOYSA-N","smiles":"CCCC1=CC(=O)C2=C(C=C(C(=C2O1)C(=O)C3=C(C=CC=C3O)O)C(=O)O)CC(=O)O","cluster_id":1381,"node_id":11,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C22H18O9/c1-2-4-11-9-15(25)17-10(8-16(26)27)7-12(22(29)30)18(21(17)31-11)20(28)19-13(23)5-3-6-14(19)24/h3,5-7,9,23-24H,2,4,8H2,1H3,(H,26,27)(H,29,30)","m_plus_h":"427.1024","m_plus_na":"449.0843","origin_reference":{"doi":"10.7164/antibiotics.55.61","pmid":11918068,"authors":"Igarashi, Yasuhiro; Kajiura, Takayuki; Furumai, Tamotsu; Hori, Hiroshi; Higashi, Kazuaki; Ishiyama, Tadayuki; Uramoto, Masakazu; Uehara, Yoshimasa; Oki, Toshikazu","title":"Biosynthesis of hibarimicins. III. Structures of new hibarimicin-related metabolites produced by blocked mutants","journal":"Journal of Antibiotics","year":2002,"volume":"55","issue":"1","pages":"61"},"origin_organism":{"id":1545,"type":"Bacterium","genus":"Microbispora","species":"rosea subsp. hibaria TP-A0121","taxon":{"id":208,"name":"Microbispora","rank":"genus","taxon_db":"lpsn","external_id":"516081","ncbi_id":2005,"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.55.61","structure_smiles":"CCCC1=CC(=O)C2=C(C=C(C(=C2O1)C(=O)C3=C(C=CC=C3O)O)C(=O)O)CC(=O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0004117"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002279","name":"Benzene and substituted derivatives","chemont_id":"CHEMONTID:0002279","description":"Aromatic compounds containing one monocyclic ring system consisting of benzene."},"smiles":"CCCC1=CC(=O)C2=C(CC(O)=O)C=C(C(O)=O)C(C(=O)C3=C(O)C=CC=C3O)=C2O1","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=UOWFIGRXUGGISU-UHFFFAOYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000120","name":"Benzophenones","chemont_id":"CHEMONTID:0000120","description":"Organic compounds containing a ketone attached to two phenyl groups."},"ancestors":["1-benzopyrans","1-hydroxy-2-unsubstituted benzenoids","1-hydroxy-4-unsubstituted benzenoids","Aryl ketones","Aryl-phenylketones","Benzene and substituted derivatives","Benzenediols","Benzenoids","Benzophenones","Benzopyrans","Benzoyl derivatives","Carbonyl compounds","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Chromones","Dicarboxylic acids and derivatives","Heteroaromatic compounds","Hydrocarbon derivatives","Ketones","Monocarboxylic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Phenols","Phenylketones","Pyranones and derivatives","Pyrans","Resorcinols","Vinylogous acids"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002448","name":"Benzenoids","chemont_id":"CHEMONTID:0002448","description":"Aromatic compounds containing one or more benzene rings."},"description":"This compound belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.","substituents":["Benzophenone","Aryl-phenylketone","Chromone","Benzopyran","1-benzopyran","Benzoyl","Aryl ketone","Resorcinol","1-hydroxy-4-unsubstituted benzenoid","1-hydroxy-2-unsubstituted benzenoid","Pyranone","Phenol","Pyran","Heteroaromatic compound","Vinylogous acid","Ketone","Carboxylic acid derivative","Carboxylic acid","Oxacycle","Organoheterocyclic compound","Monocarboxylic acid or derivatives","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Carbonyl group","Organooxygen compound","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000120","name":"Benzophenones","chemont_id":"CHEMONTID:0000120","description":"Organic compounds containing a ketone attached to two phenyl groups."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004297","name":"Aryl-phenylketones","chemont_id":"CHEMONTID:0004297","description":"Aromatic compounds containing a ketone substituted by one aryl group, and a phenyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000144","name":"Chromones","chemont_id":"CHEMONTID:0000144","description":"Compounds containing a benzopyran-4-one moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000137","name":"Resorcinols","chemont_id":"CHEMONTID:0000137","description":"Compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000321","name":"Benzoyl derivatives","chemont_id":"CHEMONTID:0000321","description":"Organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-)."},{"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/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/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/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/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/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":["aromatic ketone (CHEBI:76224)","chromones (CHEBI:23238)","resorcinols (CHEBI:33572)","carbonyl compound (CHEBI:36586)","pyranone (CHEBI:37963)","phenols (CHEBI:33853)","enone (CHEBI:51689)","enol (CHEBI:33823)","organic aromatic compound (CHEBI:33659)","oxacycle (CHEBI:38104)","monocarboxylic acid (CHEBI:25384)","carboxylic acid (CHEBI:33575)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","benzophenones (CHEBI:22726)","chemical entity (CHEBI:24431)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","ketone (CHEBI:17087)","organic heterocyclic compound (CHEBI:24532)","benzopyran (CHEBI:22727)","1-benzopyran (CHEBI:38443)","benzenoid aromatic compound (CHEBI:33836)","benzenediols (CHEBI:33570)","benzenes (CHEBI:22712)","pyrans (CHEBI:26407)","organic acid (CHEBI:64709)","carboxylic acid anion (CHEBI:29067)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Benzopyranoids (PK1311)"]},"npclassifier":{"isglycoside":false,"class_results":["Chromones"],"pathway_results":["Polyketides"],"superclass_results":["Chromanes"]}}