{"id":7983,"npaid":"NPA007983","original_name":"Pelagiomicin A","mol_formula":"C20H21N3O6","mol_weight":"399.4030","exact_mass":"399.1430","inchikey":"SFUOAUKIPVZJLK-QGZVFWFLSA-N","smiles":"CC(C)([C@@H](C(=O)OCC1=CC=C(C2=NC3=C(C=CC=C3N=C12)C(=O)O)OC)N)O","cluster_id":1009,"node_id":11,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C20H21N3O6/c1-20(2,27)17(21)19(26)29-9-10-7-8-13(28-3)16-14(10)22-12-6-4-5-11(18(24)25)15(12)23-16/h4-8,17,27H,9,21H2,1-3H3,(H,24,25)/t17-/m1/s1","m_plus_h":"400.1503","m_plus_na":"422.1322","origin_reference":{"doi":"10.7164/antibiotics.50.8","pmid":9066759,"authors":"IMAMURA, NOBUTAKA; NISHIJIMA, MIYUKI; TAKADERA, TAKAHIDE; ADACHI, KYOKO; SAKAI, MIHO; SANO, HIROSHI","title":"New Anticancer Antibiotics Pelagiomicins, Produced by a New Marine Bacterium Pelagiobacter variabilis","journal":"Journal of Antibiotics","year":1997,"volume":"50","issue":"1","pages":"8-12"},"origin_organism":{"id":1133,"type":"Bacterium","genus":"Pelagiobacter","species":"variabilis","taxon":{"id":545,"name":"Pelagiobacter","rank":"genus","taxon_db":"lpsn","external_id":null,"ncbi_id":null,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":544,"name":"Abditibacteriota","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":2109258}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.7164/antibiotics.50.8","structure_smiles":"CC(C)([C@@H](C(=O)OCC1=CC=C(C2=NC3=C(C=CC=C3N=C12)C(=O)O)OC)N)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0023393"}],"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":"COC1=CC=C(COC(=O)[C@@H](N)C(C)(C)O)C2=NC3=CC=CC(C(O)=O)=C3N=C12","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=SFUOAUKIPVZJLK-QGZVFWFLSA-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":["Alcohols and polyols","Alkyl aryl ethers","Alpha amino acid esters","Alpha amino acids and derivatives","Amines","Amino acids","Amino acids and derivatives","Amino acids, peptides, and analogues","Anisoles","Azacyclic compounds","Benzenoids","Benzodiazines","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Diazanaphthalenes","Diazines","Dicarboxylic acids and derivatives","Ethers","Fatty Acyls","Fatty acid esters","Heteroaromatic compounds","Hydrocarbon derivatives","Lipids and lipid-like molecules","Monoalkylamines","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Phenazines and derivatives","Phenol ethers","Primary amines","Pyrazines","Quinoxalines","Tertiary alcohols","Valine and derivatives"],"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","Valine or derivatives","Alpha-amino acid ester","Alpha-amino acid or derivatives","Anisole","Fatty acid ester","Alkyl aryl ether","Dicarboxylic acid or derivatives","Pyrazine","Fatty acyl","Benzenoid","Heteroaromatic compound","Tertiary alcohol","Amino acid or derivatives","Carboxylic acid ester","Amino acid","Carboxylic acid derivative","Carboxylic acid","Azacycle","Ether","Alcohol","Primary aliphatic amine","Organonitrogen compound","Organooxygen compound","Primary amine","Carbonyl group","Hydrocarbon derivative","Organic oxide","Amine","Organopnictogen compound","Organic oxygen compound","Organic nitrogen compound","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/C0004310","name":"Valine and derivatives","chemont_id":"CHEMONTID:0004310","description":"Compounds containing valine or a derivative thereof resulting from reaction of valine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000394","name":"Alpha amino acid esters","chemont_id":"CHEMONTID:0000394","description":"Ester derivatives of alpha amino acids."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000138","name":"Anisoles","chemont_id":"CHEMONTID:0000138","description":"Organic compounds containing a methoxybenzene or a derivative thereof."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000128","name":"Alkyl aryl ethers","chemont_id":"CHEMONTID:0000128","description":"Organic compounds containing the alkyl aryl ether functional group with the generic formula R-O-R' , where R is an alkyl group and R' is an aryl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000324","name":"Fatty acid esters","chemont_id":"CHEMONTID:0000324","description":"Carboxylic ester derivatives of a fatty acid."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000067","name":"Pyrazines","chemont_id":"CHEMONTID:0000067","description":"Compounds containing a pyrazine ring, which is a six-member aromatic heterocycle, that consists of two nitrogen atoms (at positions 1 and 4) and four carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000346","name":"Dicarboxylic acids and derivatives","chemont_id":"CHEMONTID:0000346","description":"Organic compounds containing exactly two carboxylic acid groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001670","name":"Tertiary alcohols","chemont_id":"CHEMONTID:0001670","description":"Compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H )."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004144","name":"Heteroaromatic compounds","chemont_id":"CHEMONTID:0004144","description":"Compounds containing an aromatic ring where a carbon atom is linked to an hetero atom."},{"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/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/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/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/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/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/C0000469","name":"Monoalkylamines","chemont_id":"CHEMONTID:0000469","description":"Organic compounds containing an primary aliphatic amine group."},{"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."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003940","name":"Organic oxides","chemont_id":"CHEMONTID:0003940","description":"Organic compounds containing an oxide group."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[{"source":"CHEBI","source_id":"CHEBI:66728","annotations":["phenazines"]}],"predicted_chebi_terms":["valine derivative (CHEBI:27267)","alpha-amino acid ester (CHEBI:46874)","methoxybenzene (CHEBI:51683)","aromatic ether (CHEBI:35618)","fatty acid ester (CHEBI:35748)","pyrazines (CHEBI:38314)","dicarboxylic acid (CHEBI:35692)","tertiary alcohol (CHEBI:26878)","organic aromatic compound (CHEBI:33659)","amino acid (CHEBI:33709)","carboxylic ester (CHEBI:33308)","organonitrogen heterocyclic compound (CHEBI:38101)","carboxylic acid (CHEBI:33575)","carboxylic acid anion (CHEBI:29067)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organic molecule (CHEBI:72695)","alkylamine (CHEBI:13759)","carbonyl compound (CHEBI:36586)","organic oxide (CHEBI:25701)","phenazines (CHEBI:39201)","chemical entity (CHEBI:24431)","organooxygen compound (CHEBI:36963)","peptide (CHEBI:16670)","organonitrogen compound (CHEBI:35352)","benzenoid aromatic compound (CHEBI:33836)","oxygen molecular entity (CHEBI:25806)","ether (CHEBI:25698)","lipid (CHEBI:18059)","organic heterocyclic compound (CHEBI:24532)","diazines (CHEBI:38313)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","nitrogen molecular entity (CHEBI:51143)","amine (CHEBI:32952)","primary amine (CHEBI:32877)","azaarene (CHEBI:50893)","quinoxaline derivative (CHEBI:38771)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Fatty esters (FA07)","Dicarboxylic acids (FA0117)","Fatty Acyls (FA)"]},"npclassifier":{"isglycoside":false,"class_results":["Phenazine alkaloids"],"pathway_results":["Alkaloids"],"superclass_results":["Anthranilic acid alkaloids"]}}