{"id":24201,"npaid":"NPA024201","original_name":"(3R)-4-chloro-3-hydroxy-4-pentenamide","mol_formula":"C5H8ClNO2","mol_weight":"149.5770","exact_mass":"149.0244","inchikey":"ZPKAOUXQZSVFCV-SCSAIBSYSA-N","smiles":"C=C([C@@H](CC(=O)N)O)Cl","cluster_id":7407,"node_id":5068,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C5H8ClNO2/c1-3(6)4(8)2-5(7)9/h4,8H,1-2H2,(H2,7,9)/t4-/m1/s1","m_plus_h":"150.0317","m_plus_na":"172.0136","origin_reference":{"doi":"10.1080/10286020.2017.1367771","pmid":28868926,"authors":"Liu, Liang-Yan; Liu, Ji-Kai; Su, Wen-Han; Peng, Tao","title":"A novel chloro-substituted pentenamide from the fruiting bodies of Amanita virgineoides","journal":"Journal of Asian Natural Products Research","year":2018,"volume":"20","issue":"1","pages":"86-91"},"origin_organism":{"id":8508,"type":"Fungus","genus":"Amanita","species":"virgineoides","taxon":{"id":1391,"name":"Amanita","rank":"genus","taxon_db":"mycobank","external_id":"17045","ncbi_id":41955,"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":1365,"name":"Basidiomycota","rank":"phylum","taxon_db":"mycobank","external_id":"90050","ncbi_id":5204},{"id":1366,"name":"Agaricomycetes","rank":"class","taxon_db":"mycobank","external_id":"501297","ncbi_id":155619},{"id":1367,"name":"Agaricales","rank":"order","taxon_db":"mycobank","external_id":"90508","ncbi_id":5338},{"id":1390,"name":"Amanitaceae","rank":"family","taxon_db":"mycobank","external_id":"817322","ncbi_id":41954}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1080/10286020.2017.1367771","structure_smiles":"C=C([C@@H](CC(=O)N)O)Cl","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0016948"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002528","name":"Halohydrins","chemont_id":"CHEMONTID:0002528","description":"Alcohols substituted by a halogen atom at a saturated carbon atom otherwise bearing only hydrogen or hydrocarbyl groups (usually used to mean beta-halo alcohols)."},"smiles":"O[C@H](CC(O)=N)C(Cl)=C","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=ZPKAOUXQZSVFCV-SCSAIBSYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002608","name":"Chlorohydrins","chemont_id":"CHEMONTID:0002608","description":"Alcohols substituted by a chlorine atom at a saturated carbon atom otherwise bearing only hydrogen or hydrocarbyl groups."},"ancestors":["Alcohols and polyols","Carboximidic acids","Carboximidic acids and derivatives","Chemical entities","Chloroalkenes","Chlorohydrins","Haloalkenes","Halohydrins","Hydrocarbon derivatives","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxygen compounds","Organochlorides","Organohalogen compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Secondary alcohols","Vinyl chlorides","Vinyl halides"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000267","name":"Organohalogen compounds","chemont_id":"CHEMONTID:0000267","description":"Organic compounds containing a bond between a carbon atom and a halogen atom (At, F, Cl, Br, I)."},"description":"This compound belongs to the class of organic compounds known as chlorohydrins. These are alcohols substituted by a chlorine atom at a saturated carbon atom otherwise bearing only hydrogen or hydrocarbyl groups.","substituents":["Secondary alcohol","Chlorohydrin","Chloroalkene","Haloalkene","Vinyl halide","Vinyl chloride","Carboximidic acid derivative","Carboximidic acid","Organic nitrogen compound","Organic oxygen compound","Organopnictogen compound","Hydrocarbon derivative","Organooxygen compound","Organonitrogen compound","Organochloride","Alcohol","Aliphatic acyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002608","name":"Chlorohydrins","chemont_id":"CHEMONTID:0002608","description":"Alcohols substituted by a chlorine atom at a saturated carbon atom otherwise bearing only hydrogen or hydrocarbyl groups."},"intermediate_nodes":[],"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/C0002863","name":"Vinyl chlorides","chemont_id":"CHEMONTID:0002863","description":"Vinyl halides in which a chlorine atom is bonded to an sp2-hybridised carbon atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003905","name":"Chloroalkenes","chemont_id":"CHEMONTID:0003905","description":"Compounds derived from an alkene by replacing a hydrogen atom with a chlorine atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002484","name":"Carboximidic acids","chemont_id":"CHEMONTID:0002484","description":"Organic acids with the general formula RC(=N)-OH (R=H, organic group)."},{"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/C0000278","name":"Organonitrogen compounds","chemont_id":"CHEMONTID:0000278","description":"Organic compounds containing a nitrogen atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001516","name":"Organochlorides","chemont_id":"CHEMONTID:0001516","description":"Compounds containing a chemical bond between a carbon atom and a chlorine atom."},{"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":[],"predicted_chebi_terms":["secondary alcohol (CHEBI:35681)","organochlorine compound (CHEBI:36683)","chloroalkene (CHEBI:36387)","carboximidic acid (CHEBI:48378)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organonitrogen compound (CHEBI:35352)","organic molecule (CHEBI:72695)","alcohol (CHEBI:30879)","chemical entity (CHEBI:24431)","oxygen molecular entity (CHEBI:25806)","organooxygen compound (CHEBI:36963)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","organohalogen compound (CHEBI:36684)","nitrogen molecular entity (CHEBI:51143)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":[],"superclass_results":[]}}