{"id":18100,"npaid":"NPA018100","original_name":"ERGMT","mol_formula":"C22H40N8O9S","mol_weight":"592.6760","exact_mass":"592.2639","inchikey":"UADFBAYKKYBIBS-RVFOSREFSA-N","smiles":"C[C@H]([C@@H](C(=O)O)NC(=O)[C@H](CCSC)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(=O)O)N)O","cluster_id":5982,"node_id":4192,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C22H40N8O9S/c1-11(31)17(21(38)39)30-20(37)14(7-9-40-2)28-15(32)10-27-19(36)13(4-3-8-26-22(24)25)29-18(35)12(23)5-6-16(33)34/h11-14,17,31H,3-10,23H2,1-2H3,(H,27,36)(H,28,32)(H,29,35)(H,30,37)(H,33,34)(H,38,39)(H4,24,25,26)/t11-,12+,13+,14+,17+/m1/s1","m_plus_h":"593.2712","m_plus_na":"615.2531","origin_reference":{"doi":"10.1101/gad.10.16.2014","pmid":8769645,"authors":"Solomon, J M; Lazazzera, B A; Grossman, A D","title":"Purification and characterization of an extracellular peptide factor that affects two different developmental pathways in Bacillus subtilis","journal":"Genes & Development","year":1996,"volume":"10","issue":"16","pages":"2014-2024"},"origin_organism":{"id":6457,"type":"Bacterium","genus":"Bacillus","species":"sp. SNA-60-367","taxon":{"id":379,"name":"Bacillus","rank":"genus","taxon_db":"lpsn","external_id":"515217","ncbi_id":1386,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":372,"name":"Firmicutes","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":1239},{"id":373,"name":"Bacilli","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":91061},{"id":374,"name":"Bacillales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":1385},{"id":377,"name":"Bacillaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":186817}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1101/gad.10.16.2014","structure_smiles":"C[C@H]([C@@H](C(=O)O)NC(=O)[C@H](CCSC)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(=O)O)N)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0023214"}],"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":"CSCC[C@H](NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)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=UADFBAYKKYBIBS-RVFOSREFSA-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":["Alcohols and polyols","Alpha amino acid amides","Alpha amino acids and derivatives","Amines","Amino acids","Amino acids and derivatives","Amino acids, peptides, and analogues","Amino fatty acids","Beta hydroxy acids and derivatives","Carbonyl compounds","Carboximidamides","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Dialkylthioethers","Dicarboxylic acids and derivatives","Fatty Acyls","Fatty acids and conjugates","Fatty amides","Glutamic acid and derivatives","Guanidines","Hydrocarbon derivatives","Hydroxy acids and derivatives","Hydroxy fatty acids","Lipids and lipid-like molecules","Methionine and derivatives","Monoalkylamines","N-acyl amines","N-acyl-L-alpha-amino acids","N-acyl-alpha amino acids","N-acyl-alpha amino acids and derivatives","Oligopeptides","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","Organosulfur compounds","Peptides","Primary amines","Propargyl-type 1,3-dipolar organic compounds","Secondary alcohols","Secondary carboxylic acid amides","Short-chain hydroxy acids and derivatives","Sulfenyl compounds","Thioethers"],"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 oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.","substituents":["Alpha-oligopeptide","Glutamic acid or derivatives","Methionine or derivatives","N-acyl-alpha amino acid or derivatives","N-acyl-alpha-amino acid","N-acyl-l-alpha-amino acid","Alpha-amino acid amide","N-substituted-alpha-amino acid","Alpha-amino acid or derivatives","Hydroxy fatty acid","Short-chain hydroxy acid","Beta-hydroxy acid","Amino fatty acid","Dicarboxylic acid or derivatives","Fatty amide","Hydroxy acid","N-acyl-amine","Fatty acid","Fatty acyl","Carboxamide group","Guanidine","Amino acid","Secondary carboxylic acid amide","Secondary alcohol","Amino acid or derivatives","Dialkylthioether","Organic 1,3-dipolar compound","Carboxylic acid","Propargyl-type 1,3-dipolar organic compound","Sulfenyl compound","Carboximidamide","Thioether","Organopnictogen compound","Organic oxygen compound","Organic nitrogen compound","Carbonyl group","Alcohol","Hydrocarbon derivative","Amine","Organic oxide","Primary amine","Primary aliphatic amine","Organosulfur compound","Organooxygen compound","Organonitrogen compound","Aliphatic acyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004831","name":"Oligopeptides","chemont_id":"CHEMONTID:0004831","description":"Organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds."},"intermediate_nodes":[{"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."}],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004323","name":"Glutamic acid and derivatives","chemont_id":"CHEMONTID:0004323","description":"Compounds containing glutamic acid or a derivative thereof resulting from reaction of glutamic acid 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/C0004143","name":"Methionine and derivatives","chemont_id":"CHEMONTID:0004143","description":"Compounds containing methionine or a derivative thereof resulting from reaction of methionine 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/C0004148","name":"N-acyl-L-alpha-amino acids","chemont_id":"CHEMONTID:0004148","description":"N-acylated alpha amino acids which have the L-configuration of the alpha-carbon atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002309","name":"Alpha amino acid amides","chemont_id":"CHEMONTID:0002309","description":"Amide derivatives of alpha amino acids."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000266","name":"Short-chain hydroxy acids and derivatives","chemont_id":"CHEMONTID:0000266","description":"Hydroxy acids with an alkyl chain the contains less than 6 carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000489","name":"Amino fatty acids","chemont_id":"CHEMONTID:0000489","description":"Fatty acids containing an amine group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001713","name":"Beta hydroxy acids and derivatives","chemont_id":"CHEMONTID:0001713","description":"Compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000341","name":"Hydroxy fatty acids","chemont_id":"CHEMONTID:0000341","description":"Fatty acids in which the chain bears a hydroxyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001096","name":"N-acyl amines","chemont_id":"CHEMONTID:0001096","description":"Compounds containing a fatty acid moiety linked to an amine group through an ester linkage."},{"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/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/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/C0000375","name":"Guanidines","chemont_id":"CHEMONTID:0000375","description":"Compounds containing a guanidine moiety, with the general structure (R1R2N)(R3R4N)C=N-R5."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003260","name":"Sulfenyl compounds","chemont_id":"CHEMONTID:0003260","description":"Organosulfur compounds a sulfenyl group with the general formula RS (R = organyl)."},{"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/C0003152","name":"Carboximidamides","chemont_id":"CHEMONTID:0003152","description":"Organonitrogen compounds with the general formula RN=CN(R')(R''), (R,R',R'' = H or organyl group)."},{"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/C0003862","name":"Dialkylthioethers","chemont_id":"CHEMONTID:0003862","description":"Organosulfur compounds containing a thioether group that is substituted by two alkyl groups."},{"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/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/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 acyclic compounds","external_descriptors":[],"predicted_chebi_terms":["glutamic acid derivative (CHEBI:24315)","alpha-amino acid (CHEBI:33704)","methionine derivative (CHEBI:25230)","N-acyl-L-alpha-amino acid (CHEBI:48927)","amino acid amide (CHEBI:22475)","hydroxy carboxylic acid (CHEBI:24669)","amino fatty acid (CHEBI:59650)","3-hydroxy carboxylic acid (CHEBI:61355)","hydroxy fatty acid (CHEBI:24654)","fatty amide (CHEBI:29348)","dicarboxylic acid (CHEBI:35692)","carboxamide (CHEBI:37622)","secondary alcohol (CHEBI:35681)","amino acid (CHEBI:33709)","guanidines (CHEBI:24436)","organosulfur compound (CHEBI:33261)","dipolar compound (CHEBI:51151)","organonitrogen compound (CHEBI:35352)","carboxylic acid (CHEBI:33575)","aliphatic sulfide (CHEBI:22327)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organic oxide (CHEBI:25701)","carbonyl compound (CHEBI:36586)","alkylamine (CHEBI:13759)","organic molecule (CHEBI:72695)","oligopeptide (CHEBI:25676)","chemical entity (CHEBI:24431)","organic acid (CHEBI:64709)","organooxygen compound (CHEBI:36963)","N-acyl-amino acid (CHEBI:51569)","lipid (CHEBI:18059)","monocarboxylic acid (CHEBI:25384)","amide (CHEBI:32988)","oxygen molecular entity (CHEBI:25806)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","nitrogen molecular entity (CHEBI:51143)","organic sulfide (CHEBI:16385)","amine (CHEBI:32952)","primary amine (CHEBI:32877)","peptide (CHEBI:16670)","carboxylic acid anion (CHEBI:29067)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Amino fatty acids (FA0110)","Hydroxy fatty acids (FA0105)","N-acyl amines (FA0802)","Dicarboxylic acids (FA0117)","Fatty Acyls (FA)","Fatty Acids and Conjugates (FA01)","Fatty amides (FA08)"]},"npclassifier":{"isglycoside":false,"class_results":["Tripeptides"],"pathway_results":["Amino acids and Peptides"],"superclass_results":["Small peptides"]}}