{"id":9494,"npaid":"NPA009494","original_name":"Neomycin","mol_formula":"C23H46N6O13","mol_weight":"614.6500","exact_mass":"614.3123","inchikey":"PGBHMTALBVVCIT-VZXHOKRSSA-N","smiles":"C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)N)O[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CN)O)O)N)O)O)N","cluster_id":36,"node_id":35,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C23H46N6O13/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22/h5-23,30-36H,1-4,24-29H2/t5-,6+,7-,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1","m_plus_h":"615.3196","m_plus_na":"637.3015","origin_reference":{"doi":"10.1126/science.109.2833.386-a","pmid":17749604,"authors":"Waksman, Selman A.Lechevalier, Hubert A.","title":"Neomycin, a New Antibiotic Active against Streptomycin-Resistant Bacteria, including Tuberculosis Organisms","journal":"Science","year":1949,"volume":"109","issue":"2830","pages":"305-307"},"origin_organism":{"id":39,"type":"Fungus","genus":"Unknown-fungus","species":"sp.","taxon":{"id":1724,"name":"Unknown-fungus","rank":"genus","taxon_db":"mycobank","external_id":null,"ncbi_id":null,"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":"10.1126/science.109.2833.386-a","structure_smiles":"C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)N)O[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CN)O)O)N)O)O)N","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0000709"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000219746%3%Massbank:KO003608&Neomycin|Fradiomycin&B|Streptothricin&B|Neomycin&B"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000219748%3%Massbank:KO003609&Neomycin|Fradiomycin&B|Streptothricin&B|Neomycin&B"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000219751%3%Massbank:KO003610&Neomycin|Fradiomycin&B|Streptothricin&B|Neomycin&B"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000219753%3%Massbank:KO003611&Neomycin|Fradiomycin&B|Streptothricin&B|Neomycin&B"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00010125842%AC1L1X1Z CollisionEnergy:205060%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000219744%3%Massbank:KO003607&Neomycin|Fradiomycin&B|Streptothricin&B|Neomycin&B"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00010114511%AC1L1X1Z CollisionEnergy:102040%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00010114512%AC1L1X1Z CollisionEnergy:102040%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00010125841%AC1L1X1Z CollisionEnergy:205060%3"},{"external_db_name":"npmrd","external_db_code":"NP0007219"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000323","name":"Organooxygen compounds","chemont_id":"CHEMONTID:0000323","description":"Organic compounds containing a bond between a carbon atom and an oxygen atom."},"smiles":"NC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2O)[C@H](N)[C@@H](O)[C@@H]1O","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=PGBHMTALBVVCIT-VZXHOKRSSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000011","name":"Carbohydrates and carbohydrate conjugates","chemont_id":"CHEMONTID:0000011","description":"Monosaccharides, disaccharides, oligosaccharides, polysaccharides, and their derivatives."},"ancestors":["1,2-aminoalcohols","2-deoxystreptamine aminoglycosides","4,5-disubstituted 2-deoxystreptamines","Acetals","Alcohols and polyols","Alkanolamines","Amines","Aminocyclitol glycosides","Aminocyclitols and derivatives","Aminoglycosides","Aminosaccharides","Carbohydrates and carbohydrate conjugates","Chemical entities","Cyclic alcohols and derivatives","Cyclitols and derivatives","Cyclohexanols","Cyclohexylamines","Disaccharides","Ethers","Glycosyl compounds","Hydrocarbon derivatives","Monoalkylamines","O-glycosyl compounds","Organic compounds","Organic nitrogen compounds","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Oxacyclic compounds","Oxanes","Primary alcohols","Primary amines","Secondary alcohols","Tetrahydrofurans"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004603","name":"Organic oxygen compounds","chemont_id":"CHEMONTID:0004603","description":"Organic compounds that contain one or more oxygen atoms."},"description":"This compound belongs to the class of organic compounds known as 4,5-disubstituted 2-deoxystreptamines. These are 2-deoxystreptamine aminoglycosides that a glycosidically linked to a pyranose of furanose unit at the C4- and C5-positions.","substituents":["4,5-disubstituted 2-deoxystreptamine","Disaccharide","Glycosyl compound","O-glycosyl compound","Aminocyclitol or derivatives","Cyclohexanol","Cyclohexylamine","Cyclitol or derivatives","Oxane","Tetrahydrofuran","Cyclic alcohol","Secondary alcohol","1,2-aminoalcohol","Acetal","Organoheterocyclic compound","Oxacycle","Primary alcohol","Hydrocarbon derivative","Organopnictogen compound","Primary aliphatic amine","Organonitrogen compound","Organic nitrogen compound","Amine","Alcohol","Primary amine","Aliphatic heteromonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003573","name":"4,5-disubstituted 2-deoxystreptamines","chemont_id":"CHEMONTID:0003573","description":"2-deoxystreptamine aminoglycosides that a glycosidically linked to a pyranose of furanose unit at the C4- and C5-positions."},"intermediate_nodes":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003305","name":"Aminosaccharides","chemont_id":"CHEMONTID:0003305","description":"Saccharides containing a sugar unit that bears an amino group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000282","name":"Aminoglycosides","chemont_id":"CHEMONTID:0000282","description":"Molecules or a portion of a molecule composed of amino-modified sugars."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001675","name":"Aminocyclitol glycosides","chemont_id":"CHEMONTID:0001675","description":"Organic compounds containing an amicocyclitol moiety glycosidically linked to a carbohydrate moiety. There are two major classes of aminoglycosides containing a 2-streptamine core. They are called 4,5- and 4,6-disubstituted 2-deoxystreptamines."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003575","name":"2-deoxystreptamine aminoglycosides","chemont_id":"CHEMONTID:0003575","description":"Aminoglycosides containing the 2-deoxystreptamine (1,3-diaminocyclohexane-4,5,6-triol) core."}],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002207","name":"O-glycosyl compounds","chemont_id":"CHEMONTID:0002207","description":"Glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001542","name":"Disaccharides","chemont_id":"CHEMONTID:0001542","description":"Compounds containing two carbohydrate moieties linked to each to each other through a glycosidic bond, no set of three or more glycosidically linked carbohydrate units."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002510","name":"Aminocyclitols and derivatives","chemont_id":"CHEMONTID:0002510","description":"Cyclitols, or derivatives thereof with at least one hydroxyl group replace by an amino group. These of also include derivatives where the hydrogen atom of one or more of the hydroxyl groups is replaced with another atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002674","name":"Cyclohexylamines","chemont_id":"CHEMONTID:0002674","description":"Organic compounds containing a cyclohexylamine moiety, which consist of a cyclohexane ring attached to an amine group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002647","name":"Cyclohexanols","chemont_id":"CHEMONTID:0002647","description":"Compounds containing an alcohol group attached to a cyclohexane ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002012","name":"Oxanes","chemont_id":"CHEMONTID:0002012","description":"Compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002648","name":"Tetrahydrofurans","chemont_id":"CHEMONTID:0002648","description":"Heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001897","name":"1,2-aminoalcohols","chemont_id":"CHEMONTID:0001897","description":"Organic compounds containing an alkyl chain with an amine group bound to the C1 atom and an alcohol group bound to the C2 atom."},{"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/C0001656","name":"Acetals","chemont_id":"CHEMONTID:0001656","description":"Compounds having the structure R2C(OR')2 ( R' not Hydrogen) and thus diethers of geminal diols. Originally, the term was confined to derivatives of aldehydes (one R = H), but it now applies equally to derivatives of ketones (neither R = H ). Mixed acetals have different R' groups."},{"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/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/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."}],"molecular_framework":"Aliphatic heteromonocyclic compounds","external_descriptors":[{"source":"CHEBI","source_id":"CHEBI:53634","annotations":["aminoglycoside"]}],"predicted_chebi_terms":["glycoside (CHEBI:24400)","disaccharide (CHEBI:36233)","organonitrogen compound (CHEBI:35352)","organooxygen compound (CHEBI:36963)","primary aliphatic amine (CHEBI:17062)","cyclohexanols (CHEBI:23480)","oxanes (CHEBI:46942)","oxolanes (CHEBI:26912)","amino alcohol (CHEBI:22478)","oxacycle (CHEBI:38104)","acetal (CHEBI:59769)","primary alcohol (CHEBI:15734)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","alkylamine (CHEBI:13759)","organic molecule (CHEBI:72695)","2-deoxystreptamine derivative (CHEBI:61800)","chemical entity (CHEBI:24431)","oxygen molecular entity (CHEBI:25806)","carbohydrates and carbohydrate derivatives (CHEBI:78616)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","nitrogen molecular entity (CHEBI:51143)","secondary alcohol (CHEBI:35681)","organic heterocyclic compound (CHEBI:24532)","amine (CHEBI:32952)","ether (CHEBI:25698)","primary amine (CHEBI:32877)","amino sugar (CHEBI:28963)","aminoglycoside (CHEBI:47779)","amino cyclitol (CHEBI:61689)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":true,"class_results":["Amino cyclitols","Aminoglycosides"],"pathway_results":["Carbohydrates"],"superclass_results":["Polyols","Aminosugars and aminoglycosides"]}}