{"id":13497,"npaid":"NPA013497","original_name":"Rhodopeptin C2","mol_formula":"C26H49N5O4","mol_weight":"495.7090","exact_mass":"495.3785","inchikey":"ITBKUPNSNYDPST-FDAXIJCSSA-N","smiles":"CCC(C)CCCCCC[C@@H]1CC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N1)C(C)CC)CCCN","cluster_id":509,"node_id":457,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C26H49N5O4/c1-5-18(3)12-9-7-8-10-13-20-16-22(32)28-17-23(33)30-21(14-11-15-27)25(34)31-24(19(4)6-2)26(35)29-20/h18-21,24H,5-17,27H2,1-4H3,(H,28,32)(H,29,35)(H,30,33)(H,31,34)/t18?,19?,20-,21+,24+/m1/s1","m_plus_h":"496.3858","m_plus_na":"518.3677","origin_reference":{"doi":"10.7164/antibiotics.52.700","pmid":10580383,"authors":"Chiba, Hiroyuki; Agematu, Hitosi; Dobashi, Kazuyuki; Yoshioka, Takeo","title":"Rhodopeptins, novel cyclic tetrapeptides with antifungal activities from Rhodococcus sp.. II. Structure elucidation","journal":"Journal of Antibiotics","year":1999,"volume":"52","issue":"8","pages":"700-709"},"origin_organism":{"id":576,"type":"Bacterium","genus":"Rhodococcus","species":"sp. Mer-N1033","taxon":{"id":317,"name":"Rhodococcus","rank":"genus","taxon_db":"lpsn","external_id":"516476","ncbi_id":1827,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":203,"name":"Actinobacteria","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":201174},{"id":204,"name":"Actinobacteria","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":null},{"id":306,"name":"Corynebacteriales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":85007},{"id":315,"name":"Nocardiaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":85025}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.7164/antibiotics.52.700","structure_smiles":"CCC(C)CCCCCC[C@@H]1CC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N1)C(C)CC)CCCN","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0003085"}],"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":"[H]C(C)(CC)CCCCCC[C@]1([H])CC(O)=NCC(O)=N[C@@]([H])(CCCN)C(O)=N[C@]([H])(C(O)=N1)C([H])(C)CC","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=ITBKUPNSNYDPST-FDAXIJCSSA-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":["Alcohols and polyols","Amines","Amino acids, peptides, and analogues","Azacyclic compounds","Carboximidic acids","Carboximidic acids and derivatives","Carboxylic acids and derivatives","Chemical entities","Cyclic carboximidic acids","Cyclic peptides","Hydrocarbon derivatives","Monoalkylamines","Organic 1,3-dipolar compounds","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Peptides","Polyols","Primary amines","Propargyl-type 1,3-dipolar organic compounds"],"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 cyclic peptides. These are compounds containing a cyclic moiety bearing a peptide backbone.","substituents":["Cyclic alpha peptide","Cyclic carboximidic acid","Azacycle","Organoheterocyclic compound","Organic 1,3-dipolar compound","Propargyl-type 1,3-dipolar organic compound","Polyol","Organic nitrogen compound","Organic oxygen compound","Organopnictogen compound","Hydrocarbon derivative","Primary amine","Organooxygen compound","Organonitrogen compound","Primary aliphatic amine","Amine","Aliphatic heteromonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001995","name":"Cyclic peptides","chemont_id":"CHEMONTID:0001995","description":"Compounds containing a cyclic moiety bearing a peptide backbone."},"intermediate_nodes":[{"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."}],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003881","name":"Cyclic carboximidic acids","chemont_id":"CHEMONTID:0003881","description":"Organic acids with the general formula RC(=N)-OH (R=H, organic group), where the carboximidic acid group is part of a cycle."},{"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/C0002286","name":"Polyols","chemont_id":"CHEMONTID:0002286","description":"Organic compounds containing more than one hydroxyl groups."},{"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/C0000469","name":"Monoalkylamines","chemont_id":"CHEMONTID:0000469","description":"Organic compounds containing an primary aliphatic amine 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":"Aliphatic heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["carboximidic acid (CHEBI:48378)","dipolar compound (CHEBI:51151)","polyol (CHEBI:26191)","organonitrogen heterocyclic compound (CHEBI:38101)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","alkylamine (CHEBI:13759)","organic molecule (CHEBI:72695)","cyclic peptide (CHEBI:23449)","chemical entity (CHEBI:24431)","organooxygen compound (CHEBI:36963)","organonitrogen compound (CHEBI:35352)","oxygen molecular entity (CHEBI:25806)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","organic heterocyclic compound (CHEBI:24532)","nitrogen molecular entity (CHEBI:51143)","amine (CHEBI:32952)","primary amine (CHEBI:32877)","amino acid (CHEBI:33709)","peptide (CHEBI:16670)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Cyclic peptides"],"pathway_results":["Amino acids and Peptides"],"superclass_results":["Oligopeptides"]}}