{"id":9903,"npaid":"NPA009903","original_name":"Westielamide","mol_formula":"C27H42N6O6","mol_weight":"546.6690","exact_mass":"546.3166","inchikey":"MIDTUAMKJJDHAR-UYZKKHLLSA-N","smiles":"CC1[C@H]2C(=O)N[C@H](C3=N[C@@H](C(O3)C)C(=O)N[C@H](C4=N[C@@H](C(O4)C)C(=O)N[C@H](C(=N2)O1)C(C)C)C(C)C)C(C)C","cluster_id":4046,"node_id":3011,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C27H42N6O6/c1-10(2)16-25-31-20(13(7)37-25)23(35)29-18(12(5)6)27-33-21(15(9)39-27)24(36)30-17(11(3)4)26-32-19(14(8)38-26)22(34)28-16/h10-21H,1-9H3,(H,28,34)(H,29,35)(H,30,36)/t13?,14?,15?,16-,17-,18-,19-,20-,21-/m0/s1","m_plus_h":"547.3239","m_plus_na":"569.3058","origin_reference":{"doi":"10.1021/np50079a022","pmid":1602299,"authors":"Prinsep MR; Moore RE; Levine IA; Patterson GM","title":"Westiellamide, a bistratamide-related cyclic peptide from the blue-green alga Westiellopsis prolifica.","journal":"Journal of Natural Products","year":1992,"volume":"55","issue":"1","pages":"140-142"},"origin_organism":{"id":3974,"type":"Bacterium","genus":"Westiellopsis","species":"prolifica","taxon":{"id":438,"name":"Westiellopsis","rank":"genus","taxon_db":"lpsn","external_id":"0","ncbi_id":221285,"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":435,"name":"Hapalosiphonaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":1892263}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/np50079a022","structure_smiles":"CC1[C@H]2C(=O)N[C@H](C3=N[C@@H](C(O3)C)C(=O)N[C@H](C4=N[C@@H](C(O4)C)C(=O)N[C@H](C(=N2)O1)C(C)C)C(C)C)C(C)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0005938"}],"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]1NC(=O)[C@H]2N=C(OC2C)[C@@H](NC(=O)[C@H]2N=C(OC2C)[C@@H](NC(=O)[C@H]2N=C1OC2C)C(C)C)C(C)C","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=MIDTUAMKJJDHAR-UYZKKHLLSA-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":["Alpha amino acids and derivatives","Amino acids and derivatives","Amino acids, peptides, and analogues","Azacyclic compounds","Azolines","Carbonyl compounds","Carboximidic acids and derivatives","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids and derivatives","Chemical entities","Cyclic peptides","Hydrocarbon derivatives","Imidoesters","Lactams","Macrolactams","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","Oxacyclic compounds","Oxazolines","Peptides","Phenylpropanoids and polyketides","Propargyl-type 1,3-dipolar organic compounds","Secondary 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 cyclic peptides. 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They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000060","name":"Alpha amino acids and derivatives","chemont_id":"CHEMONTID:0000060","description":"Amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000084","name":"Oxazolines","chemont_id":"CHEMONTID:0000084","description":"Organic compounds containing 1,3-oxazoline, a five-membered ring with a nitrogen and an oxygen atoms at the 1- and 3-position, respectively. Additionally, it contains two double bonds."},{"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/C0000160","name":"Lactams","chemont_id":"CHEMONTID:0000160","description":"Compounds containing a lactam ring, which is a cyclic amide of amino carboxylic acids, having a 1-azacycloalkan-2-one structure (or an analogue having unsaturation or heteroatoms replacing one or more carbon atoms of the ring)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000499","name":"Imidoesters","chemont_id":"CHEMONTID:0000499","description":"Organic ester derivatives of imidic acid. They have the general structure ROC(CR')=NR\\\", where R=organyl group, 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/C0004140","name":"Oxacyclic compounds","chemont_id":"CHEMONTID:0004140","description":"Organic compounds containing an heterocycle with at least one oxygen atom linked to a ring carbon."},{"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. 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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":"Aliphatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["azamacrocycle (CHEBI:52898)","organonitrogen compound (CHEBI:35352)","organooxygen compound (CHEBI:36963)","oxazole (CHEBI:35790)","carboxamide (CHEBI:37622)","lactam (CHEBI:24995)","oxoacid derivative (CHEBI:33241)","dipolar compound (CHEBI:51151)","oxacycle (CHEBI:38104)","organonitrogen heterocyclic compound (CHEBI:38101)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","cyclic peptide (CHEBI:23449)","chemical entity (CHEBI:24431)","amino acid (CHEBI:33709)","peptide (CHEBI:16670)","organic heterocyclic compound (CHEBI:24532)","amide (CHEBI:32988)","nitrogen molecular entity (CHEBI:51143)","oxygen molecular entity (CHEBI:25806)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Cyclamides","Cyclic peptides"],"pathway_results":["Amino acids and Peptides"],"superclass_results":["Oligopeptides"]}}