{"id":32834,"npaid":"NPA032834","original_name":"Arsinothricin","mol_formula":"C5H12AsNO4","mol_weight":"225.0760","exact_mass":"224.9982","inchikey":"CXTQPLOKUBDLTK-UHFFFAOYSA-N","smiles":"C[As](=O)(O)CCC(N)C(=O)O","cluster_id":9487,"node_id":4559,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C5H12AsNO4/c1-6(10,11)3-2-4(7)5(8)9/h4H,2-3,7H2,1H3,(H,8,9)(H,10,11)","m_plus_h":"226.0055","m_plus_na":"247.9874","origin_reference":{"doi":"10.1071/EN14247","pmid":null,"authors":"Kuramata, Masato; Sakakibara, Futa; Kataoka, Ryota; Yamazaki, Kenichi; Baba, Koji; Ishizaka, Masumi; Hiradate, Syuntaro; Kamo, Tsunashi; Ishikawa, Satoru","title":"Arsinothricin, a novel organoarsenic species produced by a rice rhizosphere bacterium","journal":"Environmental Chemistry","year":2016,"volume":"13","issue":"4","pages":"723-731"},"origin_organism":{"id":10645,"type":"Bacterium","genus":"Burkholderia","species":"gladioli strain GSRB05","taxon":{"id":56,"name":"Burkholderia","rank":"genus","taxon_db":"lpsn","external_id":"515281","ncbi_id":32008,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":2,"name":"Proteobacteria","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":1224},{"id":50,"name":"Betaproteobacteria","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":28216},{"id":51,"name":"Burkholderiales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":80840},{"id":55,"name":"Burkholderiaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":119060}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1071/EN14247","structure_smiles":"C[As](=O)(O)CCC(N)C(=O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0002423"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000265","name":"Carboxylic acids and derivatives","chemont_id":"CHEMONTID:0000265","description":"Compounds containing a carboxylic acid group with the formula -C(=O)OH or a derivative thereof."},"smiles":"C[As](O)(=O)CCC(N)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=CXTQPLOKUBDLTK-UHFFFAOYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000013","name":"Amino acids, peptides, and analogues","chemont_id":"CHEMONTID:0000013","description":"Organic compounds containing an amino acid or a peptide backbone, or derivatives thereof."},"ancestors":["Alkylarsine oxides","Alpha amino acids","Alpha amino acids and derivatives","Amines","Amino acids","Amino acids and derivatives","Amino acids, peptides, and analogues","Arsine oxides","Carbonyl compounds","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Fatty Acyls","Fatty acids and conjugates","Hydrocarbon derivatives","Lipids and lipid-like molecules","Monoalkylamines","Monocarboxylic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic metal salts","Organic metalloid salts","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organic salts","Organoarsenic compounds","Organometallic compounds","Organometalloid compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Oxygen-containing organoarsenic compounds","Pentaorganoarsanes","Pentavalent organic arsenic compounds","Primary amines"],"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 alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).","substituents":["Alpha-amino acid","Pentaorganoarsane","Fatty acid","Amino acid","Alkylarsine oxide","Oxygen-containing organoarsenic compound","Organic metalloid salt","Monocarboxylic acid or derivatives","Carboxylic acid","Organic nitrogen compound","Organic oxygen compound","Organopnictogen compound","Organic oxide","Hydrocarbon derivative","Organic salt","Primary amine","Organooxygen compound","Organonitrogen compound","Organoarsenic compound","Primary aliphatic amine","Carbonyl group","Amine","Aliphatic acyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002404","name":"Alpha amino acids","chemont_id":"CHEMONTID:0002404","description":"Amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon)."},"intermediate_nodes":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000347","name":"Amino acids and derivatives","chemont_id":"CHEMONTID:0000347","description":"Organic compounds containing an amine group, a carboxylic acid group (or a derivative thereof), and a side-chain that is specific to each amino acid."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000060","name":"Alpha amino acids and derivatives","chemont_id":"CHEMONTID:0000060","description":"Amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof."}],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004239","name":"Pentaorganoarsanes","chemont_id":"CHEMONTID:0004239","description":"Organoarsenic compounds containing an arsenic compound that is pentasubstituted by only organic groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000262","name":"Fatty acids and conjugates","chemont_id":"CHEMONTID:0000262","description":"Aliphatic monocarboxylic acids with a saturated or unsaturated aliphatic tail (with at least 4 Carbon atoms)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004176","name":"Amino acids","chemont_id":"CHEMONTID:0004176","description":"Organic compounds that contain at least one carboxyl group and one amino group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003998","name":"Organic metalloid salts","chemont_id":"CHEMONTID:0003998","description":"Organic salt compounds containing a metalloid atom in its ionic form."},{"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/C0004641","name":"Alkylarsine oxides","chemont_id":"CHEMONTID:0004641","description":"Hydrocarbyl derivatives of H3As=O, where the Arsenic atom is linked to one or more alkyl groups."},{"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/C0003940","name":"Organic oxides","chemont_id":"CHEMONTID:0003940","description":"Organic compounds containing an oxide group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000469","name":"Monoalkylamines","chemont_id":"CHEMONTID:0000469","description":"Organic compounds containing an primary aliphatic amine 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":[],"predicted_chebi_terms":["organoarsenic compound (CHEBI:33406)","monocarboxylic acid (CHEBI:25384)","amino acid (CHEBI:33709)","organic molecular entity (CHEBI:50860)","carbonyl compound (CHEBI:36586)","carboxylic acid (CHEBI:33575)","carboxylic acid anion (CHEBI:29067)","arsine oxides (CHEBI:35843)","pnictogen molecular entity (CHEBI:33302)","organic oxide (CHEBI:25701)","alkylamine (CHEBI:13759)","organic molecule (CHEBI:72695)","alpha-amino acid (CHEBI:33704)","chemical entity (CHEBI:24431)","organometallic compound (CHEBI:25707)","arsenic molecular entity (CHEBI:22632)","lipid (CHEBI:18059)","organooxygen compound (CHEBI:36963)","peptide (CHEBI:16670)","organonitrogen compound (CHEBI:35352)","organic salt (CHEBI:24868)","oxygen molecular entity (CHEBI:25806)","nitrogen molecular entity (CHEBI:51143)","amine (CHEBI:32952)","primary amine (CHEBI:32877)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Fatty Acids and Conjugates (FA01)","Fatty Acyls (FA)"]}}