{"id":27399,"npaid":"NPA027399","original_name":"Microginin 770","mol_formula":"C41H63N5O9","mol_weight":"769.9810","exact_mass":"769.4626","inchikey":"YSNCVQPXJAIHHN-UHFFFAOYSA-N","smiles":"CCCCCCCC(NC)C(O)C(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(CCC1=CC=C(O)C=C1)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)O)C(C)C","cluster_id":353,"node_id":318,"has_exclusions":false,"synonyms":[{"reference_doi":"10.1111/j.1574-6941.2012.01439.x","name":"MG770"}],"inchi":"InChI=1S/C41H63N5O9/c1-7-8-9-10-11-12-31(42-6)36(49)40(53)46-35(26(4)5)39(52)44-33(23-25(2)3)38(51)43-32(22-17-27-13-18-29(47)19-14-27)37(50)45-34(41(54)55)24-28-15-20-30(48)21-16-28/h13-16,18-21,25-26,31-36,42,47-49H,7-12,17,22-24H2,1-6H3,(H,43,51)(H,44,52)(H,45,50)(H,46,53)(H,54,55)","m_plus_h":"770.4699","m_plus_na":"792.4518","origin_reference":{"doi":"10.1111/j.1574-6941.2012.01439.x","pmid":22757607,"authors":"Carneiro RL; Dörr FA; Dörr F; Bortoli S; Delherbe N; Vásquez M; Pinto E","title":"Co-occurrence of microcystin and microginin congeners in Brazilian strains of Microcystis sp.","journal":"FEMS Microbiology Ecology","year":2012,"volume":"82","issue":"3","pages":"692-702"},"origin_organism":{"id":374,"type":"Bacterium","genus":"Microcystis","species":"sp.","taxon":{"id":472,"name":"Microcystis","rank":"genus","taxon_db":"lpsn","external_id":"0","ncbi_id":1125,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":417,"name":"Cyanobacteria","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":1117},{"id":418,"name":"Cyanophyceae","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":null},{"id":466,"name":"Chroococcales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":1118},{"id":471,"name":"Microcystaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":1890449}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1111/j.1574-6941.2012.01439.x","structure_smiles":"CCCCCCCC(NC)C(O)C(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(CCC1=CC=C(O)C=C1)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)O)C(C)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0010935"}],"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":"CCCCCCCC(NC)C(O)C(O)=NC(C(C)C)C(O)=NC(CC(C)C)C(O)=NC(CCC1=CC=C(O)C=C1)C(O)=NC(CC1=CC=C(O)C=C1)C(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=YSNCVQPXJAIHHN-UHFFFAOYSA-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-hydroxy-2-unsubstituted benzenoids","Alcohols and polyols","Alpha amino acids and derivatives","Amines","Amino acids","Amino acids and derivatives","Amino acids, peptides, and analogues","Amphetamines and derivatives","Benzene and substituted derivatives","Benzenoids","Carbonyl compounds","Carboximidic acids","Carboximidic acids and derivatives","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Dialkylamines","Hydrocarbon derivatives","Monocarboxylic acids and derivatives","N-acyl-alpha amino acids","N-acyl-alpha amino acids and derivatives","Organic 1,3-dipolar compounds","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Peptides","Phenethylamines","Phenols","Phenylalanine and derivatives","Phenylpropanoic acids","Phenylpropanoids and polyketides","Propargyl-type 1,3-dipolar organic compounds","Secondary alcohols","Secondary amines","Tyrosine and derivatives"],"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 peptides. These are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.","substituents":["Alpha peptide","Tyrosine or derivatives","Phenylalanine or derivatives","N-acyl-alpha amino acid or derivatives","N-acyl-alpha-amino acid","3-phenylpropanoic-acid","Amphetamine or derivatives","Alpha-amino acid or derivatives","1-hydroxy-2-unsubstituted benzenoid","Phenol","Benzenoid","Monocyclic benzene moiety","Amino acid","Secondary alcohol","Amino acid or derivatives","Organic 1,3-dipolar compound","Propargyl-type 1,3-dipolar organic compound","Secondary amine","Monocarboxylic acid or derivatives","Secondary aliphatic amine","Carboxylic acid","Carboximidic acid derivative","Carboximidic acid","Organic nitrogen compound","Organic oxygen compound","Organopnictogen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Organonitrogen compound","Carbonyl group","Amine","Alcohol","Aromatic homomonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000348","name":"Peptides","chemont_id":"CHEMONTID:0000348","description":"Compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004319","name":"Tyrosine and derivatives","chemont_id":"CHEMONTID:0004319","description":"Compounds containing tyrosine or a derivative thereof resulting from reaction of tyrosine 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/C0004321","name":"Phenylalanine and derivatives","chemont_id":"CHEMONTID:0004321","description":"Compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine 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/C0002402","name":"N-acyl-alpha amino acids","chemont_id":"CHEMONTID:0002402","description":"Compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002551","name":"Phenylpropanoic acids","chemont_id":"CHEMONTID:0002551","description":"Compounds with a structure containing a benzene ring conjugated to a propanoic acid."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000188","name":"Amphetamines and derivatives","chemont_id":"CHEMONTID:0000188","description":"Organic compounds containing or derived from 1-phenylpropan-2-amine."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004646","name":"1-hydroxy-2-unsubstituted benzenoids","chemont_id":"CHEMONTID:0004646","description":"Phenols that a unsubstituted at the 2-position."},{"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/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/C0003633","name":"Propargyl-type 1,3-dipolar organic compounds","chemont_id":"CHEMONTID:0003633","description":"Organic 1,3-dipolar compounds with the general structure  X#N+-Z- <-> X-=N+=Z <-> X-=N-Z+ <-> X-N=Z (X = C or O, Z = C, N, or O)."},{"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/C0002228","name":"Dialkylamines","chemont_id":"CHEMONTID:0002228","description":"Organic compounds containing a dialkylamine group, characterized by two alkyl groups bonded to the amino nitrogen."},{"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/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/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."},{"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."}],"molecular_framework":"Aromatic homomonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["tyrosine derivative (CHEBI:62761)","phenylalanine derivative (CHEBI:25985)","N-acyl-amino acid (CHEBI:51569)","benzenes (CHEBI:22712)","carboxylic acid (CHEBI:33575)","amphetamines (CHEBI:35338)","phenols (CHEBI:33853)","secondary alcohol (CHEBI:35681)","amino acid (CHEBI:33709)","dipolar compound (CHEBI:51151)","carbonyl compound (CHEBI:36586)","secondary amino compound (CHEBI:50995)","carboxylic acid anion (CHEBI:29067)","carboximidic acid (CHEBI:48378)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","peptide (CHEBI:16670)","chemical entity (CHEBI:24431)","organooxygen compound (CHEBI:36963)","organonitrogen compound (CHEBI:35352)","benzenoid aromatic compound (CHEBI:33836)","primary amine (CHEBI:32877)","oxygen molecular entity (CHEBI:25806)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","nitrogen molecular entity (CHEBI:51143)","amine (CHEBI:32952)","secondary amine (CHEBI:32863)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Linear peptides","Lipopeptides","Microginins"],"pathway_results":["Amino acids and Peptides"],"superclass_results":["Oligopeptides"]}}