{"id":11485,"npaid":"NPA011485","original_name":"3-hydroxyisobutyric acid","mol_formula":"C4H8O3","mol_weight":"104.1050","exact_mass":"104.0473","inchikey":"DBXBTMSZEOQQDU-UHFFFAOYSA-N","smiles":"CC(CO)C(=O)O","cluster_id":4434,"node_id":3254,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C4H8O3/c1-3(2-5)4(6)7/h3,5H,2H2,1H3,(H,6,7)","m_plus_h":"105.0546","m_plus_na":"127.0365","origin_reference":{"doi":"10.1002/anie.200603821","pmid":17183517,"authors":"Schroeder, Frank C.; Gibson, Donna M.; Churchill, Alice C. L.; Sojikul, Punchapat; Wursthorn, Eric J.; Krasnoff, Stuart B.; Clardy, Jon","title":"Differential Analysis of 2D NMR Spectra: New Natural Products from a Pilot-Scale Fungal Extract Library","journal":"Angewandte Chemie International Edition","year":2007,"volume":"46","issue":"6","pages":"901-904"},"origin_organism":{"id":2059,"type":"Fungus","genus":"Tolypocladium","species":"cylindrosporum strain TC705","taxon":{"id":970,"name":"Tolypocladium","rank":"genus","taxon_db":"mycobank","external_id":"10242","ncbi_id":29909,"ancestors":[{"id":599,"name":"Eukarya","rank":"domain","taxon_db":"mycobank","external_id":"0","ncbi_id":2759},{"id":600,"name":"Fungi","rank":"kingdom","taxon_db":"mycobank","external_id":"90157","ncbi_id":4751},{"id":617,"name":"Ascomycota","rank":"phylum","taxon_db":"mycobank","external_id":"90031","ncbi_id":4890},{"id":879,"name":"Sordariomycetes","rank":"class","taxon_db":"mycobank","external_id":"90350","ncbi_id":147550},{"id":899,"name":"Hypocreales","rank":"order","taxon_db":"mycobank","external_id":"90477","ncbi_id":5125},{"id":965,"name":"Ophiocordycipitaceae","rank":"family","taxon_db":"mycobank","external_id":"504190","ncbi_id":474942}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1002/anie.200603821","structure_smiles":"CC(CO)C(=O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"gnps","external_db_code":"CCMSLIB00000425337%3%HMDB:HMDB00023-44&(S)-3-Hydroxyisobutyric&acid"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000426950%3%HMDB:HMDB00023-42&(S)-3-Hydroxyisobutyric&acid"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000427058%3%HMDB:HMDB00023-43&(S)-3-Hydroxyisobutyric&acid"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00006678406%3-HYDROXYISOBUTYRIC ACID%3"},{"external_db_name":"npmrd","external_db_code":"NP0006691"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000472","name":"Hydroxy acids and derivatives","chemont_id":"CHEMONTID:0000472","description":"Compounds comprising one or more hydroxy acid groups."},"smiles":"CC(CO)C(O)=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=DBXBTMSZEOQQDU-UHFFFAOYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001713","name":"Beta hydroxy acids and derivatives","chemont_id":"CHEMONTID:0001713","description":"Compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom."},"ancestors":["Alcohols and polyols","Beta hydroxy acids and derivatives","Carbonyl compounds","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Hydrocarbon derivatives","Hydroxy acids and derivatives","Monocarboxylic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","Primary alcohols"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000264","name":"Organic acids and derivatives","chemont_id":"CHEMONTID:0000264","description":"Compounds an organic acid or a derivative thereof."},"description":"This compound belongs to the class of organic compounds known as beta hydroxy acids and derivatives. These are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom.","substituents":["Beta-hydroxy acid","Monocarboxylic acid or derivatives","Carboxylic acid","Carboxylic acid derivative","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Primary alcohol","Organooxygen compound","Carbonyl group","Alcohol","Aliphatic acyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001713","name":"Beta hydroxy acids and derivatives","chemont_id":"CHEMONTID:0001713","description":"Compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom."},"intermediate_nodes":[],"alternative_parents":[{"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/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/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."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001831","name":"Carbonyl compounds","chemont_id":"CHEMONTID:0001831","description":"Organic compounds containing a carbonyl group, with the general structure RC(=O)R', where R=organyl, R'=H, N, O, organyl group or halide group."}],"molecular_framework":"Aliphatic acyclic compounds","external_descriptors":[{"source":"CHEBI","source_id":"CHEBI:18064","annotations":["3-hydroxy monocarboxylic acid"]}],"predicted_chebi_terms":["carbonyl compound (CHEBI:36586)","carboxylic acid (CHEBI:33575)","carboxylic acid anion (CHEBI:29067)","primary alcohol (CHEBI:15734)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","3-hydroxy carboxylic acid (CHEBI:61355)","chemical entity (CHEBI:24431)","organooxygen compound (CHEBI:36963)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","hydroxy carboxylic acid (CHEBI:24669)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Hydroxy fatty acids"],"pathway_results":["Fatty acids"],"superclass_results":["Fatty Acids and Conjugates"]}}