{"id":33263,"npaid":"NPA033263","original_name":"Pseudovibriamide A5","mol_formula":"C37H51N11O11S","mol_weight":"857.9480","exact_mass":"857.3490","inchikey":"TVNCPMSTRIQNRC-MUBRTIPBSA-N","smiles":"C/C=C(\\NC(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)OC)C(=O)N[C@@H](C)C(=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/C37H51N11O11S/c1-4-22(46-37(58)47-25(35(57)59-3)17-20-9-11-21(49)12-10-20)30(52)42-19(2)29(51)43-23(7-5-15-41-36(39)40)33(54)48-16-6-8-27(48)32-45-26(18-60-32)31(53)44-24(34(55)56)13-14-28(38)50/h4,9-12,18-19,23-25,27,49H,5-8,13-17H2,1-3H3,(H2,38,50)(H,42,52)(H,43,51)(H,44,53)(H,55,56)(H4,39,40,41)(H2,46,47,58)/b22-4-/t19-,23-,24-,25-,27-/m0/s1","m_plus_h":"858.3563","m_plus_na":"880.3382","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)OC)C(=O)N[C@@H](C)C(=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":"COC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)N\\C(=C/C)C(=O)N[C@@H](C)C(=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=TVNCPMSTRIQNRC-MUBRTIPBSA-N","subclass":null,"ancestors":["1-hydroxy-2-unsubstituted benzenoids","2,4-disubstituted thiazoles","Alanine and derivatives","Alpha amino acid amides","Alpha amino acid esters","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","Carboximidamides","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Dicarboxylic acids and derivatives","Fatty Acyls","Fatty acid esters","Fatty amides","Glutamine and derivatives","Guanidines","Heteroaromatic compounds","Hydrocarbon derivatives","Imidothioesters","Imidothioic acids and derivatives","Lipids and lipid-like molecules","Methyl esters","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","Alpha-amino acid ester","N-acyl-l-glutamine","Alpha-amino acid amide","Alanine or derivatives","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","Fatty acid ester","2,4-disubstituted 1,3-thiazole","Fatty acyl","Benzenoid","N-acyl-amine","Fatty amide","Dicarboxylic acid or derivatives","Monocyclic benzene moiety","Heteroaromatic compound","Methyl ester","Thiazole","Tertiary carboxylic acid amide","Pyrrolidine","Azole","Carbonic acid derivative","Imidothioester","Guanidine","Carboxylic acid ester","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/C0000394","name":"Alpha amino acid esters","chemont_id":"CHEMONTID:0000394","description":"Ester derivatives of alpha amino acids."},{"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/C0004314","name":"Alanine and derivatives","chemont_id":"CHEMONTID:0004314","description":"Compounds containing alanine or a derivative thereof resulting from reaction of alanine 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/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/C0000324","name":"Fatty acid esters","chemont_id":"CHEMONTID:0000324","description":"Carboxylic ester derivatives of a fatty acid."},{"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/C0003416","name":"Methyl esters","chemont_id":"CHEMONTID:0003416","description":"Organic compounds containing a carboxyl group that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=H or organyl group and R'=methyl group."},{"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. They have the general structure RSC(CR')=NR\\\", where R=organyl group, R'-R\\\"= H or organyl 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/C0002462","name":"Imidothioic acids and derivatives","chemont_id":"CHEMONTID:0002462","description":"Sulfur derivatives of imidic acid (a derivatives thereof) containing the functional group -RC(=N)S, obtained by replacing the oxygen atom by a sulfur atom."},{"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/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/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 heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":[],"classification_version":"2.1","predicted_lipidmaps_terms":[]}}