{"id":14979,"npaid":"NPA014979","original_name":"3-hydroxypropionic acid","mol_formula":"C3H6O3","mol_weight":"90.0780","exact_mass":"90.0317","inchikey":"ALRHLSYJTWAHJZ-UHFFFAOYSA-N","smiles":"C(CO)C(=O)O","cluster_id":5276,"node_id":3766,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C3H6O3/c4-2-1-3(5)6/h4H,1-2H2,(H,5,6)","m_plus_h":"91.0390","m_plus_na":"113.0209","origin_reference":{"doi":"10.1016/j.phytochem.2004.06.035","pmid":null,"authors":"Schwarz, Michael; Koepcke, Baerbel; Weber, Roland W.S.; Sterner, Olov; Anke, Heidrun","title":"3-Hydroxypropionic acid as a nematicidal principle in endophytic fungi","journal":"Phytochemistry","year":2004,"volume":"65","issue":"15","pages":"2239-2245"},"origin_organism":{"id":4896,"type":"Fungus","genus":"Phomopsis","species":"phaseoli","taxon":{"id":1716,"name":"Phomopsis","rank":"genus","taxon_db":"mycobank","external_id":"34082","ncbi_id":34399,"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}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1016/j.phytochem.2004.06.035","structure_smiles":"C(CO)C(=O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"gnps","external_db_code":"CCMSLIB00000565572%3%MoNA:2273546&Ethylenelactic&acid"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000571958%3%MoNA:2298668&2-Deoxyglycerate"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000571989%3%MoNA:2299256&2-Deoxyglycerate"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000572159%3%MoNA:2298850&2-Deoxyglycerate"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000425037%3%HMDB:HMDB00700-976&Hydroxypropionic&acid"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000426455%3%HMDB:HMDB00700-977&Hydroxypropionic&acid"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000427221%3%HMDB:HMDB00700-975&Hydroxypropionic&acid"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005728293%Massbank:KO001148 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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:33404","annotations":["3-hydroxy monocarboxylic acid","omega-hydroxy fatty 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"]}}