{"id":33261,"npaid":"NPA033261","original_name":"Pseudovibriamide A3","mol_formula":"C35H47N11O11S","mol_weight":"829.8940","exact_mass":"829.3177","inchikey":"VWQJCQPHGPHARU-MKPBVODGSA-N","smiles":"C/C=C(\\NC(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C1=NC(C(=O)N[C@@H](CCC(N)=O)C(=O)O)=CS1","cluster_id":7772,"node_id":5298,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C35H47N11O11S/c1-2-20(44-35(57)45-23(33(55)56)15-18-7-9-19(47)10-8-18)28(50)40-16-27(49)41-21(5-3-13-39-34(37)38)31(52)46-14-4-6-25(46)30-43-24(17-58-30)29(51)42-22(32(53)54)11-12-26(36)48/h2,7-10,17,21-23,25,47H,3-6,11-16H2,1H3,(H2,36,48)(H,40,50)(H,41,49)(H,42,51)(H,53,54)(H,55,56)(H4,37,38,39)(H2,44,45,57)/b20-2-/t21-,22-,23-,25-/m0/s1","m_plus_h":"830.3250","m_plus_na":"852.3069","origin_reference":{"doi":"10.1002/anie.202017320","pmid":33961724,"authors":"Ióca, Laura P; Dai, Yitao; Kunakom, Sylvia; Diaz-Espinosa, Jennifer; Krunic, Aleksej; Crnkovic, Camila M; Orjala, Jimmy; Sanchez, Laura M; Ferreira, Antonio G; Berlinck, Roberto G S; Eustáquio, Alessandra S","title":"A Family of Nonribosomal Peptides Modulate Collective Behavior in Pseudovibrio Bacteria Isolated from Marine Sponges*.","journal":"Angewandte Chemie International Edition","year":2021,"volume":"60","issue":"29","pages":"15891-15898"},"origin_organism":{"id":10748,"type":"Bacterium","genus":"Pseudovibrio","species":"brasiliensis Ab134","taxon":{"id":44,"name":"Pseudovibrio","rank":"genus","taxon_db":"lpsn","external_id":"516426","ncbi_id":258255,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":2,"name":"Proteobacteria","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":1224},{"id":3,"name":"Alphaproteobacteria","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":28211},{"id":38,"name":"Rhodobacterales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":204455},{"id":39,"name":"Rhodobacteraceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":31989}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1002/anie.202017320","structure_smiles":"C/C=C(\\NC(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C1=NC(C(=O)N[C@@H](CCC(N)=O)C(=O)O)=CS1","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0002371"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003298","name":"Polypeptides","chemont_id":"CHEMONTID:0003298","description":"Peptides containing ten or more amino acid residues."},"smiles":"C\\C=C(/NC(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C1=NC(=CS1)C(=O)N[C@@H](CCC(N)=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=VWQJCQPHGPHARU-MKPBVODGSA-N","subclass":null,"ancestors":["1-hydroxy-2-unsubstituted benzenoids","2,4-disubstituted thiazoles","Alpha amino acid amides","Alpha amino acids and derivatives","Amino acids and derivatives","Amino acids, peptides, and analogues","Amphetamines and derivatives","Azacyclic compounds","Azoles","Benzene and substituted derivatives","Benzenoids","Branched fatty acids","Carboximidamides","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Dicarboxylic acids and derivatives","Fatty Acyls","Fatty acids and conjugates","Fatty amides","Glutamine and derivatives","Guanidines","Heteroaromatic compounds","Heterocyclic fatty acids","Hydrocarbon derivatives","Hydroxy fatty acids","Imidothioesters","Imidothioic acids and derivatives","Lipids and lipid-like molecules","N-acyl amines","N-acyl-L-alpha-amino acids","N-acyl-L-glutamines","N-acyl-alpha amino acids","N-acyl-alpha amino acids and derivatives","N-acylpyrrolidines","N-carbamoyl-alpha amino acids","N-carbamoyl-alpha amino acids and derivatives","Organic 1,3-dipolar compounds","Organic Polymers","Organic acids and derivatives","Organic carbonic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Organosulfur compounds","Peptides","Phenethylamines","Phenols","Phenylalanine and derivatives","Polypeptides","Propargyl-type 1,3-dipolar organic compounds","Pyrrolidines","Sulfenyl compounds","Tertiary carboxylic acid amides","Thiazolecarboxamides","Thiazolecarboxylic acids and derivatives","Thiazoles","Tyrosine and derivatives"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003297","name":"Organic Polymers","chemont_id":"CHEMONTID:0003297","description":"Organic compounds, generally large molecules or macromolecules, which are composed of many repeating units."},"description":"This compound belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues.","substituents":["Polypeptide","Alpha peptide","Tyrosine or derivatives","Phenylalanine or derivatives","Glutamine or derivatives","N-acyl-l-alpha-amino acid","N-carbamoyl-alpha-amino acid or derivatives","N-carbamoyl-alpha-amino acid","N-acyl-alpha amino acid or derivatives","N-acyl-alpha-amino acid","N-acyl-l-glutamine","Alpha-amino acid amide","Amphetamine or derivatives","Alpha-amino acid or derivatives","N-substituted-alpha-amino acid","Thiazolecarboxylic acid or derivatives","Thiazolecarboxamide","N-acylpyrrolidine","1-hydroxy-2-unsubstituted benzenoid","Phenol","Hydroxy fatty acid","Heterocyclic fatty acid","Branched fatty acid","2,4-disubstituted 1,3-thiazole","Fatty acyl","Benzenoid","N-acyl-amine","Fatty amide","Dicarboxylic acid or derivatives","Monocyclic benzene moiety","Heteroaromatic compound","Thiazole","Tertiary carboxylic acid amide","Pyrrolidine","Azole","Carbonic acid derivative","Imidothioester","Guanidine","Carboxamide group","Azacycle","Organoheterocyclic compound","Organic 1,3-dipolar compound","Propargyl-type 1,3-dipolar organic compound","Sulfenyl compound","Carboximidamide","Imidothioic acid or derivatives","Carboxylic acid","Carboxylic acid derivative","Organic nitrogen compound","Organic oxygen compound","Organopnictogen compound","Organic oxide","Hydrocarbon derivative","Organosulfur compound","Organooxygen compound","Organonitrogen compound","Aromatic heteromonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003298","name":"Polypeptides","chemont_id":"CHEMONTID:0003298","description":"Peptides containing ten or more amino acid residues."},"intermediate_nodes":[],"alternative_parents":[{"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."},{"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/C0004315","name":"Glutamine and derivatives","chemont_id":"CHEMONTID:0004315","description":"Compounds containing glutamine or a derivative thereof resulting from reaction of glutamine 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/C0002403","name":"N-carbamoyl-alpha amino acids","chemont_id":"CHEMONTID:0002403","description":"Compounds containing an alpha amino acid which bears an carbamoyl group at its terminal nitrogen atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004267","name":"N-acyl-L-glutamines","chemont_id":"CHEMONTID:0004267","description":"N-acylated glutamine which has 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/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/C0002008","name":"Thiazolecarboxamides","chemont_id":"CHEMONTID:0002008","description":"Heterocyclic compounds containing a thiazole ring which bears a carboxylic acid amide group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003023","name":"N-acylpyrrolidines","chemont_id":"CHEMONTID:0003023","description":"N-Acylated Pyrrolidine derivatives. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms."},{"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/C0001989","name":"Heterocyclic fatty acids","chemont_id":"CHEMONTID:0001989","description":"Fatty acids containing a heterocyclic attached to the acyl chain."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000338","name":"Branched fatty acids","chemont_id":"CHEMONTID:0000338","description":"Fatty acids containing a branched chain."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002634","name":"2,4-disubstituted thiazoles","chemont_id":"CHEMONTID:0002634","description":"Compounds containing a thiazole ring substituted at the positions 2 and 3."},{"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/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/C0001664","name":"Tertiary carboxylic acid amides","chemont_id":"CHEMONTID:0001664","description":"Compounds containing an amide derivative of carboxylic acid, with the general structure RN(R1)C(R2)=O (R1-R2 any atom but 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/C0000364","name":"Organic carbonic acids and derivatives","chemont_id":"CHEMONTID:0000364","description":"Compounds comprising the organic carbonic acid or a derivative thereof."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001094","name":"Imidothioesters","chemont_id":"CHEMONTID:0001094","description":"Organic thioester derivatives of imidic acid. 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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 heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":[],"classification_version":"2.1","predicted_lipidmaps_terms":[]}}