{"id":5799,"npaid":"NPA005799","original_name":"Almiramide B","mol_formula":"C40H64N6O6","mol_weight":"724.9880","exact_mass":"724.4887","inchikey":"VQNWOYVWHDVFJY-CWXFOQKSSA-N","smiles":"C[C@H](CCCCC#C)C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H](CC1=CC=CC=C1)C(=O)N","cluster_id":2800,"node_id":2161,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C40H64N6O6/c1-14-15-16-18-21-28(8)37(49)46(13)34(27(6)7)40(52)45(12)33(26(4)5)36(48)42-32(25(2)3)39(51)43(10)29(9)38(50)44(11)31(35(41)47)24-30-22-19-17-20-23-30/h1,17,19-20,22-23,25-29,31-34H,15-16,18,21,24H2,2-13H3,(H2,41,47)(H,42,48)/t28-,29+,31+,32+,33+,34+/m1/s1","m_plus_h":"725.4960","m_plus_na":"747.4779","origin_reference":{"doi":"10.1021/jm100265s","pmid":20441198,"authors":"Sanchez, Laura M; Lopez, Dioxelis; Vesely, Brian A; Della Togna, Gina; Gerwick, William H; Kyle, Dennis E; Linington, Roger G","title":"Almiramides A-C: discovery and development of a new class of leishmaniasis lead compounds","journal":"Journal of Medicinal Chemistry","year":2010,"volume":"53","issue":"10","pages":"4187-4197"},"origin_organism":{"id":360,"type":"Bacterium","genus":"Cyanobacterium","species":"sp.","taxon":{"id":470,"name":"Cyanobacterium","rank":"genus","taxon_db":"lpsn","external_id":"0","ncbi_id":102234,"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":466,"name":"Chroococcales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":1118},{"id":469,"name":"Cyanobacteriaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":null}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/jm100265s","structure_smiles":"C[C@H](CCCCC#C)C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H](CC1=CC=CC=C1)C(=O)N","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"gnps","external_db_code":"CCMSLIB00000577705%almiramide_B_21312_dereplictor_pv_1.3141e-15%3"},{"external_db_name":"npmrd","external_db_code":"NP0009194"}],"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":"CC(C)[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C)CCCCC#C)C(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H](CC1=CC=CC=C1)C(N)=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=VQNWOYVWHDVFJY-CWXFOQKSSA-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":["Acetylides","Alanine and derivatives","Alpha amino acid amides","Alpha amino acids and derivatives","Amino acids and derivatives","Amino acids, peptides, and analogues","Amphetamines and derivatives","Benzene and substituted derivatives","Benzenoids","Carbides","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids and derivatives","Chemical entities","Fatty Acyls","Fatty amides","Hydrocarbon derivatives","Lipids and lipid-like molecules","N-acyl amines","N-acyl-alpha amino acids and derivatives","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Peptides","Phenethylamines","Phenylalanine and derivatives","Primary carboxylic acid amides","Secondary carboxylic acid amides","Tertiary carboxylic acid amides","Valine 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 peptides. These are 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.","substituents":["Alpha peptide","Phenylalanine or derivatives","Valine or derivatives","N-acyl-alpha amino acid or derivatives","Alpha-amino acid amide","Alanine or derivatives","Alpha-amino acid or derivatives","Amphetamine or derivatives","Monocyclic benzene moiety","Fatty amide","Fatty acyl","Benzenoid","N-acyl-amine","Tertiary carboxylic acid amide","Carboxamide group","Secondary carboxylic acid amide","Primary carboxylic acid amide","Acetylide","Organic oxygen compound","Hydrocarbon derivative","Organic nitrogen compound","Carbonyl group","Organic oxide","Organonitrogen compound","Organooxygen compound","Aromatic homomonocyclic compound"],"direct_parent":{"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."},"intermediate_nodes":[],"alternative_parents":[{"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/C0004310","name":"Valine and derivatives","chemont_id":"CHEMONTID:0004310","description":"Compounds containing valine or a derivative thereof resulting from reaction of valine 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/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/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/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/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/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/C0001662","name":"Primary carboxylic acid amides","chemont_id":"CHEMONTID:0001662","description":"Compounds comprising primary carboxylic acid amide functional group, with the general structure RC(=O)NH2."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004478","name":"Acetylides","chemont_id":"CHEMONTID:0004478","description":"Compounds arising by replacement of one or both hydrogen atoms of acetylene (ethyne) by a metal or other cationic group. E.g. NaC#CH monosodium acetylide. By extension, analogous compounds derived from terminal acetylenes, RC#CH. The class is limited here to derivatives of acetylene where the hydrogen atom is replaced with an element with similar or lower electronegativity that carbon."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000278","name":"Organonitrogen compounds","chemont_id":"CHEMONTID:0000278","description":"Organic compounds containing a nitrogen 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."},{"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 homomonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["phenylalanine derivative (CHEBI:25985)","valine derivative (CHEBI:27267)","N-acyl-amino acid (CHEBI:51569)","amino acid amide (CHEBI:22475)","alanine derivative (CHEBI:22278)","amphetamines (CHEBI:35338)","fatty amide (CHEBI:29348)","carboxamide (CHEBI:37622)","acetylide (CHEBI:73478)","organonitrogen compound (CHEBI:35352)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","peptide (CHEBI:16670)","chemical entity (CHEBI:24431)","organic acid (CHEBI:64709)","carboxylic acid (CHEBI:33575)","organooxygen compound (CHEBI:36963)","benzenoid aromatic compound (CHEBI:33836)","benzenes (CHEBI:22712)","primary amine (CHEBI:32877)","lipid (CHEBI:18059)","amide (CHEBI:32988)","organic molecular entity (CHEBI:50860)","nitrogen molecular entity (CHEBI:51143)","oxygen molecular entity (CHEBI:25806)","amino acid (CHEBI:33709)"],"classification_version":"2.1","predicted_lipidmaps_terms":["N-acyl amines (FA0802)","Fatty Acyls (FA)","Fatty amides (FA08)"]},"npclassifier":{"isglycoside":false,"class_results":["Linear peptides","Microginins"],"pathway_results":["Amino acids and Peptides"],"superclass_results":["Oligopeptides"]}}