{"id":7728,"npaid":"NPA007728","original_name":"2.3-butanediol","mol_formula":"C4H10O2","mol_weight":"90.1220","exact_mass":"90.0681","inchikey":"OWBTYPJTUOEWEK-UHFFFAOYSA-N","smiles":"CC(C(C)O)O","cluster_id":3419,"node_id":2584,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3","m_plus_h":"91.0754","m_plus_na":"113.0573","origin_reference":{"doi":"10.1126/science.101.2619.245","pmid":17736334,"authors":"Neish, A C; Blackwood, A C; Ledingham, G A","title":"A 2,3-BUTANEDIOL-GLYCEROL FERMENTATION","journal":"Science","year":1945,"volume":"101","issue":"2619","pages":"245"},"origin_organism":{"id":3494,"type":"Bacterium","genus":"Bacillus","species":"subtillis ATCC 2586","taxon":{"id":379,"name":"Bacillus","rank":"genus","taxon_db":"lpsn","external_id":"515217","ncbi_id":1386,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":372,"name":"Firmicutes","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":1239},{"id":373,"name":"Bacilli","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":91061},{"id":374,"name":"Bacillales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":1385},{"id":377,"name":"Bacillaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":186817}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1126/science.101.2619.245","structure_smiles":"CC(C(C)O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"gnps","external_db_code":"CCMSLIB00000425555%3%HMDB:HMDB03156-2205&2,3-Butanediol"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000425747%3%HMDB:HMDB03156-2203&2,3-Butanediol"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000425929%3%HMDB:HMDB03156-2204&2,3-Butanediol"},{"external_db_name":"npmrd","external_db_code":"NP0000210"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000323","name":"Organooxygen compounds","chemont_id":"CHEMONTID:0000323","description":"Organic compounds containing a bond between a carbon atom and an oxygen atom."},"smiles":"CC(O)C(C)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=OWBTYPJTUOEWEK-UHFFFAOYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000129","name":"Alcohols and polyols","chemont_id":"CHEMONTID:0000129","description":"Organic compounds in which at least one hydroxyl functional group (-OH) is bound to a carbon atom, usually connected to other carbon or hydrogen atoms."},"ancestors":["1,2-diols","Alcohols and polyols","Chemical entities","Hydrocarbon derivatives","Organic compounds","Organic oxygen compounds","Organooxygen compounds","Polyols","Secondary alcohols"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004603","name":"Organic oxygen compounds","chemont_id":"CHEMONTID:0004603","description":"Organic compounds that contain one or more oxygen atoms."},"description":"This compound belongs to the class of organic compounds known as 1,2-diols. These are polyols containing an alcohol group at two adjacent positions.","substituents":["Secondary alcohol","1,2-diol","Hydrocarbon derivative","Aliphatic acyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002467","name":"1,2-diols","chemont_id":"CHEMONTID:0002467","description":"Polyols containing an alcohol group at two adjacent positions."},"intermediate_nodes":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002286","name":"Polyols","chemont_id":"CHEMONTID:0002286","description":"Organic compounds containing more than one hydroxyl groups."}],"alternative_parents":[{"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/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 acyclic compounds","external_descriptors":[{"source":"CHEBI","source_id":"CHEBI:62064","annotations":["secondary alcohol","glycol","butanediol"]},{"source":"META CYC","source_id":"CPD-346","annotations":["a 2,3-butanediol"]}],"predicted_chebi_terms":["secondary alcohol (CHEBI:35681)","organic molecule (CHEBI:72695)","polyol (CHEBI:26191)","chemical entity (CHEBI:24431)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Fatty alcohols"],"pathway_results":["Fatty acids"],"superclass_results":["Fatty acyls"]}}