{"id":25834,"npaid":"NPA025834","original_name":"[des-(Leu10-Gly11)]acyclolaxaphycin A","mol_formula":"C65H109N11O15","mol_weight":"1284.6490","exact_mass":"1283.8105","inchikey":"OMMIGKCKEIRSPW-FUMFDTNBSA-N","smiles":"C/C=C(/NC(=O)[C@H](CCO)NC(=O)C[C@H](N)CCCCC)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](CCO)C(=O)N[C@H](CC1=CC=CC=C1)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)NC[C@@H](C(=O)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC","cluster_id":7815,"node_id":5325,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C65H109N11O15/c1-13-18-20-25-43(66)33-53(80)68-47(26-28-77)57(82)69-46(17-5)64(89)76-36-44(79)34-52(76)61(86)70-48(27-29-78)58(83)72-51(32-42-23-21-19-22-24-42)59(84)71-50(31-38(8)9)60(85)74-55(41(12)16-4)63(88)75-54(40(11)15-3)62(87)73-49(30-37(6)7)56(81)67-35-45(65(90)91)39(10)14-2/h17,19,21-24,37-41,43-45,47-52,54-55,77-79H,13-16,18,20,25-36,66H2,1-12H3,(H,67,81)(H,68,80)(H,69,82)(H,70,86)(H,71,84)(H,72,83)(H,73,87)(H,74,85)(H,75,88)(H,90,91)/b46-17+/t39-,40-,41-,43+,44+,45+,47-,48-,49-,50+,51+,52-,54+,55-/m0/s1","m_plus_h":"1284.8178","m_plus_na":"1306.7997","origin_reference":{"doi":"10.1016/j.bmc.2019.03.046","pmid":30929947,"authors":"Bornancin, Louis; Alonso, Eva; Alvariño, Rebeca; Inguimbert, Nicolas; Bonnard, Isabelle; Botana, Luis M.; Banaigs, Bernard","title":"Structure and biological evaluation of new cyclic and acyclic laxaphycin-A type peptides","journal":"Bioorganic and Medicinal Chemistry","year":2019,"volume":"27","issue":"10","pages":"1966-1980"},"origin_organism":{"id":9412,"type":"Bacterium","genus":"Anabaena","species":"torulosa","taxon":{"id":421,"name":"Anabaena","rank":"genus","taxon_db":"lpsn","external_id":"0","ncbi_id":1163,"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/j.bmc.2019.03.046","structure_smiles":"C/C=C(/NC(=O)[C@H](CCO)NC(=O)C[C@H](N)CCCCC)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](CCO)C(=O)N[C@H](CC1=CC=CC=C1)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)NC[C@@H](C(=O)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0019453"}],"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":"CCCCC[C@@H](N)CC(O)=N[C@@H](CCO)C(O)=N\\C(=C\\C)C(=O)N1C[C@H](O)C[C@H]1C(O)=N[C@@H](CCO)C(O)=N[C@H](Cc1ccccc1)C(O)=N[C@H](CC(C)C)C(O)=N[C@@H]([C@@H](C)CC)C(O)=N[C@H]([C@@H](C)CC)C(O)=N[C@@H](CC(C)C)C(O)=NC[C@H]([C@@H](C)CC)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=OMMIGKCKEIRSPW-FUMFDTNBSA-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":["Alcohols and polyols","Alpha amino acid amides","Alpha amino acids and derivatives","Amines","Amino acids","Amino acids and derivatives","Amino acids, peptides, and analogues","Amphetamines and derivatives","Azacyclic compounds","Benzene and substituted derivatives","Benzenoids","Carbonyl compounds","Carboximidic acids","Carboximidic acids and derivatives","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Hybrid peptides","Hydrocarbon derivatives","Monoalkylamines","Monocarboxylic acids and derivatives","N-acyl-alpha amino acids and derivatives","N-acylpyrrolidines","Organic 1,3-dipolar compounds","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Peptidomimetics","Phenethylamines","Primary alcohols","Primary amines","Propargyl-type 1,3-dipolar organic compounds","Pyrrolidines","Secondary alcohols","Tertiary carboxylic acid amides"],"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","N-acyl-alpha amino acid or derivatives","Alpha-amino acid amide","Amphetamine or derivatives","Alpha-amino acid or derivatives","N-acylpyrrolidine","Benzenoid","Monocyclic benzene moiety","Tertiary carboxylic acid amide","Pyrrolidine","Amino acid","Secondary alcohol","Carboxamide group","Amino acid or derivatives","Azacycle","Organoheterocyclic compound","Organic 1,3-dipolar compound","Propargyl-type 1,3-dipolar organic compound","Monocarboxylic acid or derivatives","Carboxylic acid","Carboxylic acid derivative","Carboximidic acid derivative","Carboximidic acid","Organic nitrogen compound","Organic oxygen compound","Organopnictogen compound","Organic oxide","Hydrocarbon derivative","Primary amine","Primary alcohol","Organooxygen compound","Organonitrogen compound","Primary aliphatic amine","Carbonyl group","Amine","Alcohol","Aromatic heteromonocyclic compound"],"direct_parent":{"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."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001189","name":"N-acyl-alpha amino acids and derivatives","chemont_id":"CHEMONTID:0001189","description":"Compounds containing an alpha amino acid (or a derivative thereof) 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/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/C0003023","name":"N-acylpyrrolidines","chemont_id":"CHEMONTID:0003023","description":"N-Acylated Pyrrolidine derivatives. 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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 heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["N-acyl-amino acid (CHEBI:51569)","amino acid amide (CHEBI:22475)","amphetamines (CHEBI:35338)","N-acylpyrrolidine (CHEBI:46766)","carboxamide (CHEBI:37622)","secondary alcohol (CHEBI:35681)","amino acid (CHEBI:33709)","dipolar compound (CHEBI:51151)","carbonyl compound (CHEBI:36586)","carboxylic acid (CHEBI:33575)","carboxylic acid anion (CHEBI:29067)","carboximidic acid (CHEBI:48378)","organonitrogen heterocyclic compound (CHEBI:38101)","primary alcohol (CHEBI:15734)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organic oxide (CHEBI:25701)","alkylamine (CHEBI:13759)","organic molecule (CHEBI:72695)","peptide (CHEBI:16670)","chemical entity (CHEBI:24431)","organooxygen compound (CHEBI:36963)","organonitrogen compound (CHEBI:35352)","benzenoid aromatic compound (CHEBI:33836)","benzenes (CHEBI:22712)","primary amine (CHEBI:32877)","organic heterocyclic compound (CHEBI:24532)","pyrrolidines (CHEBI:38260)","amide (CHEBI:32988)","oxygen molecular entity (CHEBI:25806)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","nitrogen molecular entity (CHEBI:51143)","amine (CHEBI:32952)","peptidomimetic (CHEBI:63175)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Linear peptides","Lipopeptides"],"pathway_results":["Amino acids and Peptides"],"superclass_results":["Oligopeptides"]}}