{"id":1996,"npaid":"NPA001996","original_name":"Adda-D-Glu(γ)-Mdha-D-Ala-L-Leu-D-MeAsp(β)-L-Arg-OH","mol_formula":"C49H76N10O13","mol_weight":"1013.2040","exact_mass":"1012.5593","inchikey":"MDLRMBQBQKNBKL-FDEKQDHZSA-N","smiles":"C[C@@H](/C=C(\\C)/C=C/[C@@H]([C@H](C)C(=O)N[C@H](CCC(=O)O)C(=O)N(C)C(=C)C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]([C@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)C(=O)O)N)[C@H](CC1=CC=CC=C1)OC","cluster_id":333,"node_id":302,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C49H76N10O13/c1-26(2)23-37(45(66)58-40(48(70)71)30(6)42(63)56-36(47(68)69)17-14-22-53-49(51)52)57-43(64)31(7)54-44(65)32(8)59(9)46(67)35(20-21-39(60)61)55-41(62)29(5)34(50)19-18-27(3)24-28(4)38(72-10)25-33-15-12-11-13-16-33/h11-13,15-16,18-19,24,26,28-31,34-38,40H,8,14,17,20-23,25,50H2,1-7,9-10H3,(H,54,65)(H,55,62)(H,56,63)(H,57,64)(H,58,66)(H,60,61)(H,68,69)(H,70,71)(H4,51,52,53)/b19-18+,27-24+/t28-,29-,30-,31+,34-,35+,36-,37-,38-,40+/m0/s1","m_plus_h":"1013.5666","m_plus_na":"1035.5485","origin_reference":{"doi":"10.1016/s0040-4039(00)61500-9","pmid":null,"authors":"Choi, Byoung Wook; Namikoshi, Michio; Sun, Furong; Rinehart, Kenneth L.; Carmichael, Wayne W.; Kaup, Anne M.; Evans, William R.; Beasley, Val R.","title":"Isolation of linear peptides related to the hepatotoxins nodularin and microcystins","journal":"Tetrahedron Letters","year":1993,"volume":"34","issue":"49","pages":"7881-7884"},"origin_organism":{"id":1387,"type":"Bacterium","genus":"Nodularia","species":"spumigena","taxon":{"id":423,"name":"Nodularia","rank":"genus","taxon_db":"lpsn","external_id":"0","ncbi_id":159191,"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":419,"name":"Nostocales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":1161},{"id":420,"name":"Aphanizomenonaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":1892259}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1016/s0040-4039(00)61500-9","structure_smiles":"C[C@@H](/C=C(\\C)/C=C/[C@@H]([C@H](C)C(=O)N[C@H](CCC(=O)O)C(=O)N(C)C(=C)C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]([C@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)C(=O)O)N)[C@H](CC1=CC=CC=C1)OC","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001813","name":"Peptidomimetics","chemont_id":"CHEMONTID:0001813","description":"Compounds containing non-peptidic structural elements that is capable of mimicking or antagonizing the biological action(s) of a natural parent peptide."},"smiles":"[H]\\C(=C(\\[H])[C@]([H])(N)[C@]([H])(C)C(O)=N[C@]([H])(CCC(O)=O)C(=O)N(C)C(=C)C(O)=N[C@]([H])(C)C(O)=N[C@@]([H])(CC(C)C)C(O)=N[C@@]([H])(C(O)=O)[C@]([H])(C)C(O)=N[C@@]([H])(CCCNC(N)=N)C(O)=O)\\C(\\C)=C(/[H])[C@]([H])(C)[C@]([H])(CC1=CC=CC=C1)OC","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=MDLRMBQBQKNBKL-FDEKQDHZSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002010","name":"Hybrid peptides","chemont_id":"CHEMONTID:0002010","description":"Compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond."},"ancestors":["Acyl homoserines","Alpha amino acid amides","Alpha amino acids and derivatives","Amines","Amino acids","Amino acids and derivatives","Amino acids, peptides, and analogues","Arginine and derivatives","Benzene and substituted derivatives","Benzenoids","Carbonyl compounds","Carboximidamides","Carboximidic acids","Carboximidic acids and derivatives","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Dialkyl ethers","Ethers","Fatty Acyls","Fatty amides","Glutamic acid and derivatives","Guanidines","Hybrid peptides","Hydrocarbon derivatives","Imines","Lipids and lipid-like molecules","Monoalkylamines","N-acyl amines","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","Peptidomimetics","Primary amines","Propargyl-type 1,3-dipolar organic compounds","Tertiary carboxylic acid amides","Tricarboxylic acids 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 hybrid peptides. These are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.","substituents":["Hybrid peptide","Arginine or derivatives","Glutamic acid or derivatives","N-acyl-alpha-amino acid","N-acyl-alpha amino acid or derivatives","Acyl-homoserine","Alpha-amino acid amide","Alpha-amino acid or derivatives","Tricarboxylic acid or derivatives","Monocyclic benzene moiety","N-acyl-amine","Benzenoid","Tertiary carboxylic acid amide","Amino acid or derivatives","Amino acid","Carboxamide group","Guanidine","Carboximidamide","Propargyl-type 1,3-dipolar organic compound","Organic 1,3-dipolar compound","Carboximidic acid","Carboximidic acid derivative","Carboxylic acid derivative","Carboxylic acid","Dialkyl ether","Ether","Hydrocarbon derivative","Organopnictogen compound","Imine","Primary aliphatic amine","Organic oxygen compound","Organic oxide","Organonitrogen compound","Carbonyl group","Organic nitrogen 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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/C0003188","name":"Acyl homoserines","chemont_id":"CHEMONTID:0003188","description":"N-acylated homoserine derivatives."},{"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/C0002309","name":"Alpha amino acid amides","chemont_id":"CHEMONTID:0002309","description":"Amide derivatives of alpha amino acids."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001986","name":"Tricarboxylic acids and derivatives","chemont_id":"CHEMONTID:0001986","description":"Carboxylic acids containing exactly three carboxyl groups."},{"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/C0002279","name":"Benzene and substituted derivatives","chemont_id":"CHEMONTID:0002279","description":"Aromatic compounds containing one monocyclic ring system consisting of benzene."},{"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/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/C0001167","name":"Dialkyl ethers","chemont_id":"CHEMONTID:0001167","description":"Organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups."},{"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/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/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/C0000117","name":"Imines","chemont_id":"CHEMONTID:0000117","description":"Compounds containing an imine functional group, with the general structure RN=CR2 (R = H, hydrocarbyl)."},{"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 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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/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 homomonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["arginine derivative (CHEBI:22617)","glutamic acid derivative (CHEBI:24315)","N-acylhomoserine (CHEBI:55414)","N-acyl-amino acid (CHEBI:51569)","amino acid amide (CHEBI:22475)","carbonyl compound (CHEBI:36586)","fatty amide (CHEBI:29348)","benzenes (CHEBI:22712)","carboxamide (CHEBI:37622)","amino acid (CHEBI:33709)","guanidines (CHEBI:24436)","ether (CHEBI:25698)","carboxylic acid (CHEBI:33575)","carboxylic acid anion (CHEBI:29067)","carboximidic acid (CHEBI:48378)","organonitrogen compound (CHEBI:35352)","dipolar compound (CHEBI:51151)","imine (CHEBI:24783)","alkylamine (CHEBI:13759)","organic oxide (CHEBI:25701)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organic molecule (CHEBI:72695)","peptide (CHEBI:16670)","chemical entity (CHEBI:24431)","organooxygen compound (CHEBI:36963)","lipid (CHEBI:18059)","benzenoid aromatic compound (CHEBI:33836)","amide (CHEBI:32988)","nitrogen molecular entity (CHEBI:51143)","oxygen molecular entity (CHEBI:25806)","amine (CHEBI:32952)","primary amine (CHEBI:32877)","peptidomimetic (CHEBI:63175)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Fatty amides (FA08)","N-acyl amines (FA0802)","Fatty Acyls (FA)"]},"npclassifier":{"isglycoside":false,"class_results":["Microcystins"],"pathway_results":["Amino acids and Peptides"],"superclass_results":["Oligopeptides"]}}