{"id":31323,"npaid":"NPA031323","original_name":"Benthocyanin C","mol_formula":"C31H29N3O3","mol_weight":"491.5910","exact_mass":"491.2209","inchikey":"ANKGDXCFUIDTSP-BUUFFXLRSA-N","smiles":"CC(C)=CCC/C(C)=C/CN1C2=CC=CC=C2N=C2C1=C/C(=C(/C#N)C1=CC=CC=C1)C(O)=C2C(=O)O","cluster_id":9119,"node_id":2203,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C31H29N3O3/c1-20(2)10-9-11-21(3)16-17-34-26-15-8-7-14-25(26)33-29-27(34)18-23(30(35)28(29)31(36)37)24(19-32)22-12-5-4-6-13-22/h4-8,10,12-16,18,35H,9,11,17H2,1-3H3,(H,36,37)/b21-16+,24-23+","m_plus_h":"492.2282","m_plus_na":"514.2101","origin_reference":{"doi":"10.1021/jo00067a069","pmid":null,"authors":"Kazuo Shinya, Kazuo Furihata, Yoshihiro Teshima, Yoichi Hayakawa, and Haruo Seto","title":"Benthocyanins B and C, new free radical scavengers from Streptomyces prunicolor.","journal":"Journal of Organic Chemistry","year":1993,"volume":"58","issue":"15","pages":"4170-4172"},"origin_organism":{"id":3016,"type":"Bacterium","genus":"Streptomyces","species":"prunicolor","taxon":{"id":283,"name":"Streptomyces","rank":"genus","taxon_db":"lpsn","external_id":"517119","ncbi_id":1883,"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":275,"name":"Streptomycetales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":85011},{"id":276,"name":"Streptomycetaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":2062}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/jo00067a069","structure_smiles":"CC(C)=CCC/C(C)=C/CN1C2=CC=CC=C2N=C2C1=C/C(=C(/C#N)C1=CC=CC=C1)C(O)=C2C(=O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0316826"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004788","name":"Diazanaphthalenes","chemont_id":"CHEMONTID:0004788","description":"Aromatic heterocyclic chemical compounds containing a naphthalene derivative, where two carbon atoms are replaced by nitrogen atoms. They are subdivided in benzodiazines and naphthyridines."},"smiles":"CC(C)=CCC\\C(C)=C\\CN1c2ccccc2N=c2c1c\\c(=C(\\C#N)c1ccccc1)c(O)c2C(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=ANKGDXCFUIDTSP-BUUFFXLRSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004789","name":"Benzodiazines","chemont_id":"CHEMONTID:0004789","description":"Aromatic heterocyclic compounds containing a benzene ring fused to a diazine ring. The diazine ring is an analogue of benzene, where two carbon atoms are replaced by nitrogen atoms."},"ancestors":["Alkyldiarylamines","Amines","Amino acids","Amino acids and derivatives","Amino acids, peptides, and analogues","Aromatic monoterpenoids","Azacyclic compounds","Benzene and substituted derivatives","Benzenoids","Benzodiazines","Benzoic acids and derivatives","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Diazanaphthalenes","Hydrocarbon derivatives","Hydroxybenzoic acid derivatives","Lipids and lipid-like molecules","Monocarboxylic acids and derivatives","Monoterpenoids","Nitriles","Organic acids and derivatives","Organic compounds","Organic cyanides","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Phenazines and derivatives","Prenol lipids","Quinoxalines","Salicylic acid and derivatives","Tertiary alkylarylamines","Tertiary amines","Vinylogous acids"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000002","name":"Organoheterocyclic compounds","chemont_id":"CHEMONTID:0000002","description":"Compounds containing a ring with least one carbon atom and one non-carbon atom."},"description":"This compound belongs to the class of organic compounds known as phenazines and derivatives. These are polycyclic aromatic compounds containing a phenazine moiety, which is a linear tricyclic system that consists of a two benzene rings joined by a pyrazine ring.","substituents":["Phenazine","Alkyldiarylamine","Salicylic acid or derivatives","Monoterpenoid","Hydroxybenzoic acid","Aromatic monoterpenoid","Tertiary aliphatic/aromatic amine","Benzenoid","Monocyclic benzene moiety","Vinylogous acid","Amino acid","Tertiary amine","Amino acid or derivatives","Azacycle","Nitrile","Carbonitrile","Monocarboxylic acid or derivatives","Carboxylic acid","Carboxylic acid derivative","Organic nitrogen compound","Organic oxygen compound","Organopnictogen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Organonitrogen compound","Amine","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000416","name":"Phenazines and derivatives","chemont_id":"CHEMONTID:0000416","description":"Polycyclic aromatic compounds containing a phenazine moiety, which is a linear tricyclic system that consists of a two benzene rings joined by a pyrazine ring."},"intermediate_nodes":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000486","name":"Quinoxalines","chemont_id":"CHEMONTID:0000486","description":"Compounds containing a quinoxaline moiety, a bicyclic heterocycle made up of a benzene ring fused to a pyrazine ring."}],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003902","name":"Alkyldiarylamines","chemont_id":"CHEMONTID:0003902","description":"Tertiary alkylarylamines having two aryl and one alkyl groups attached to the amino group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000487","name":"Salicylic acid and derivatives","chemont_id":"CHEMONTID:0000487","description":"Compounds containing a 2-hydroxybenzoic acid moiety or a derivative thereof."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000051","name":"Aromatic monoterpenoids","chemont_id":"CHEMONTID:0000051","description":"Monoterpenoids containing at least one aromatic ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003889","name":"Vinylogous acids","chemont_id":"CHEMONTID:0003889","description":"Organic compounds containing a hydroxyl group, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety."},{"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/C0000362","name":"Nitriles","chemont_id":"CHEMONTID:0000362","description":"Compounds having the structure RC#N; thus C-substituted derivatives of hydrocyanic acid, HC#N."},{"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/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/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/C0000323","name":"Organooxygen compounds","chemont_id":"CHEMONTID:0000323","description":"Organic compounds containing a bond between a carbon atom and an oxygen atom."},{"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."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["aromatic amine (CHEBI:33860)","tertiary amino compound (CHEBI:50996)","carbonyl compound (CHEBI:36586)","benzenes (CHEBI:22712)","monoterpenoid (CHEBI:25409)","enone (CHEBI:51689)","enol (CHEBI:33823)","amino acid (CHEBI:33709)","nitrile (CHEBI:18379)","carboxylic acid (CHEBI:33575)","carboxylic acid anion (CHEBI:29067)","organonitrogen heterocyclic compound (CHEBI:38101)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","phenazines (CHEBI:39201)","chemical entity (CHEBI:24431)","nitrogen molecular entity (CHEBI:51143)","organonitrogen compound (CHEBI:35352)","amine (CHEBI:32952)","tertiary amine (CHEBI:32876)","benzenoid aromatic compound (CHEBI:33836)","hydroxybenzoic acid (CHEBI:24676)","lipid (CHEBI:18059)","ether lipid (CHEBI:64611)","peptide (CHEBI:16670)","cyanides (CHEBI:23424)","organic heterocyclic compound (CHEBI:24532)","oxygen molecular entity (CHEBI:25806)","azaarene (CHEBI:50893)","quinoxaline derivative (CHEBI:38771)"],"classification_version":"2.1","predicted_lipidmaps_terms":["C10 isoprenoids (monoterpenes) (PR0102)","Prenol Lipids (PR)"]}}