{"id":11013,"npaid":"NPA011013","original_name":"Salinosporamide A","mol_formula":"C15H20ClNO4","mol_weight":"313.7810","exact_mass":"313.1081","inchikey":"NGWSFRIPKNWYAO-SHTIJGAHSA-N","smiles":"C[C@]12[C@H](C(=O)N[C@]1(C(=O)O2)[C@H]([C@H]3CCCC=C3)O)CCCl","cluster_id":841,"node_id":730,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C15H20ClNO4/c1-14-10(7-8-16)12(19)17-15(14,13(20)21-14)11(18)9-5-3-2-4-6-9/h3,5,9-11,18H,2,4,6-8H2,1H3,(H,17,19)/t9-,10+,11+,14+,15+/m1/s1","m_plus_h":"314.1154","m_plus_na":"336.0973","origin_reference":{"doi":"10.1002/anie.200390115","pmid":12548698,"authors":"Feling, Robert H; Buchanan, Greg O; Mincer, Tracy J; Kauffman, Christopher A; Jensen, Paul R; Fenical, William","title":"Salinosporamide A: a highly cytotoxic proteasome inhibitor from a novel microbial source, a marine bacterium of the new genus Salinospora","journal":"Angewandte Chemie International Edition","year":2003,"volume":"42","issue":"3","pages":"355-357"},"origin_organism":{"id":4200,"type":"Bacterium","genus":"Salinispora","species":"sp. strain CNB-392","taxon":{"id":255,"name":"Salinispora","rank":"genus","taxon_db":"lpsn","external_id":"516542","ncbi_id":168694,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":203,"name":"Actinobacteria","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":201174},{"id":204,"name":"Actinobacteria","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":null},{"id":246,"name":"Micromonosporales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":85008},{"id":247,"name":"Micromonosporaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":28056}]}},"syntheses":["10.1021/ol070616u","10.1021/ja0522783","10.1021/ol0508734","10.1039/b607109k","10.1002/asia.200600310","10.1021/ol0706051","10.1039/b803818j","10.1021/ol8016066","10.1039/c0cc00607f","10.1002/asia.201000602","10.1021/ol200886j"],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1002/anie.200390115","structure_smiles":"C[C@]12[C@H](C(=O)N[C@]1(C(=O)O2)[C@H]([C@H]3CCCC=C3)O)CCCl","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0000145"},{"external_db_name":"mibig","external_db_code":"BGC0001041"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005721043%Salinosporamide A%3"},{"external_db_name":"npmrd","external_db_code":"NP0004529"}],"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[C@@]12OC(=O)[C@@]1(NC(=O)[C@@H]2CCCl)[C@@H](O)[C@H]1CCCC=C1","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=NGWSFRIPKNWYAO-SHTIJGAHSA-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":["1,4-oxazepines","Alcohols and polyols","Alkyl chlorides","Alkyl halides","Alpha amino acids and derivatives","Amino acids and derivatives","Amino acids, peptides, and analogues","Azacyclic compounds","Beta propiolactones","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Hydrocarbon derivatives","Lactams","Lactones","Monocarboxylic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organochlorides","Organohalogen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Oxacyclic compounds","Oxazepines","Oxetanes","Oxoprolines","Pyrrolidine-2-ones","Pyrrolidines","Pyrrolidones","Secondary alcohols","Secondary carboxylic acid amides"],"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 and derivatives. These are 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.","substituents":["Alpha-amino acid or derivatives","Oxoproline","Para-oxazepine","2-pyrrolidone","Pyrrolidone","Beta_propiolactone","Pyrrolidine","Carboxamide group","Carboxylic acid ester","Lactam","Lactone","Oxetane","Secondary carboxylic acid amide","Secondary alcohol","Oxacycle","Azacycle","Monocarboxylic acid or derivatives","Organoheterocyclic compound","Organohalogen compound","Alcohol","Organic nitrogen compound","Hydrocarbon derivative","Organic oxide","Carbonyl group","Organopnictogen compound","Organic oxygen compound","Alkyl halide","Organochloride","Organonitrogen compound","Organooxygen compound","Alkyl chloride","Aliphatic heteropolycyclic compound"],"direct_parent":{"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."},"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."}],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002089","name":"Oxoprolines","chemont_id":"CHEMONTID:0002089","description":"Compounds containing an oxoproline moiety, which consists of a pyrrolidine ring bearing a carboxylic acid group at the ring position 2, and a ketone group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001339","name":"1,4-oxazepines","chemont_id":"CHEMONTID:0001339","description":"Organic compounds containing an aromatic seven-membered wring containing a nitrogen and an oxygen atom, a positions 1 and 4, respectively."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003031","name":"Pyrrolidine-2-ones","chemont_id":"CHEMONTID:0003031","description":"Pyrrolidines which bear a C=O group at position 2 of the pyrrolidine ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001243","name":"Beta propiolactones","chemont_id":"CHEMONTID:0001243","description":"Organic compounds containing a four-member lactone (a cyclic ester)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001663","name":"Secondary carboxylic acid amides","chemont_id":"CHEMONTID:0001663","description":"Compounds containing a secondary carboxylic acid amide functional group, with the general structure RC(=O)N(R')H (R,R'=alkyl, aryl)."},{"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/C0000070","name":"Oxetanes","chemont_id":"CHEMONTID:0000070","description":"Compounds containing an oxetane ring, which is a four-member saturated aliphatic ring with an oxygen, and three carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001238","name":"Carboxylic acid esters","chemont_id":"CHEMONTID:0001238","description":"Carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000160","name":"Lactams","chemont_id":"CHEMONTID:0000160","description":"Compounds containing a lactam ring, which is a cyclic amide of amino carboxylic acids, having a 1-azacycloalkan-2-one structure (or an analogue having unsaturation or heteroatoms replacing one or more carbon atoms of the ring)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004140","name":"Oxacyclic compounds","chemont_id":"CHEMONTID:0004140","description":"Organic compounds containing an heterocycle with at least one oxygen atom linked to a ring carbon."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004139","name":"Azacyclic compounds","chemont_id":"CHEMONTID:0004139","description":"Organic compounds containing an heterocycle with at least one nitrogen atom and one carbon atom linked to each other."},{"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/C0004150","name":"Hydrocarbon derivatives","chemont_id":"CHEMONTID:0004150","description":"Derivatives of hydrocarbons obtained by substituting one or more carbon atoms by an heteroatom. 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Pnictogens are p-block element atoms that are in the group 15 of the periodic table."}],"molecular_framework":"Aliphatic heteropolycyclic compounds","external_descriptors":[{"source":"CHEBI","source_id":"CHEBI:48045","annotations":["organochlorine compound","organic heterobicyclic compound","beta-lactone","gamma-lactam","salinosporamide"]}],"predicted_chebi_terms":["oxoproline (CHEBI:25801)","oxacycle (CHEBI:38104)","organonitrogen heterocyclic compound (CHEBI:38101)","pyrrolidin-2-ones (CHEBI:74223)","beta-lactone (CHEBI:49043)","carboxamide (CHEBI:37622)","secondary alcohol (CHEBI:35681)","oxetanes (CHEBI:38784)","carboxylic ester (CHEBI:33308)","lactam (CHEBI:24995)","carbonyl compound (CHEBI:36586)","organic molecule (CHEBI:72695)","organic oxide (CHEBI:25701)","organochlorine compound (CHEBI:36683)","organonitrogen compound (CHEBI:35352)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","pyrrolidines (CHEBI:38260)","pyrrolidinone (CHEBI:38275)","lactone (CHEBI:25000)","amide (CHEBI:32988)","oxygen molecular entity (CHEBI:25806)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","organohalogen compound (CHEBI:36684)","nitrogen molecular entity (CHEBI:51143)","haloalkane (CHEBI:24469)","amino acid (CHEBI:33709)","peptide (CHEBI:16670)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Salinosporamides"],"pathway_results":["Amino acids and Peptides"],"superclass_results":["γ-lactam-β-lactones"]}}