{"id":20578,"npaid":"NPA020578","original_name":"Syringomycin E","mol_formula":"C53H85ClN14O17","mol_weight":"1225.7970","exact_mass":"1224.5906","inchikey":"ZQVJBRJGDVZANE-MTGUCJNSSA-N","smiles":"CCCCCCCCC[C@H](CC(=O)N[C@H]1COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)/C(=C/C)/NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC1=O)CO)CCN)CCN)CCCN=C(N)N)CC2=CC=CC=C2)[C@@H](C(=O)O)O)[C@@H](CCl)O)O","cluster_id":993,"node_id":141,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C53H85ClN14O17/c1-3-5-6-7-8-9-13-17-30(70)25-39(72)60-37-28-85-52(84)40(38(71)26-54)67-50(81)41(42(73)51(82)83)68-43(74)31(4-2)61-47(78)35(24-29-15-11-10-12-16-29)65-44(75)32(18-14-23-59-53(57)58)62-45(76)33(19-21-55)63-46(77)34(20-22-56)64-48(79)36(27-69)66-49(37)80/h4,10-12,15-16,30,32-38,40-42,69-71,73H,3,5-9,13-14,17-28,55-56H2,1-2H3,(H,60,72)(H,61,78)(H,62,76)(H,63,77)(H,64,79)(H,65,75)(H,66,80)(H,67,81)(H,68,74)(H,82,83)(H4,57,58,59)/b31-4-/t30-,32+,33-,34+,35+,36-,37+,38-,40+,41+,42+/m1/s1","m_plus_h":"1225.5979","m_plus_na":"1247.5798","origin_reference":{"doi":"10.7164/antibiotics.51.743","pmid":9766466,"authors":"Sorensen KN; Wanstrom AA; Allen SD; Takemoto JY","title":"Efficacy of Syringomycin E in a Murine Model of Vaginal Candidiasis","journal":"Journal of Antibiotics","year":1998,"volume":"51","issue":"8","pages":"743-749"},"origin_organism":{"id":5733,"type":"Bacterium","genus":"Pseudomonas","species":"syringae pv. syringae","taxon":{"id":86,"name":"Pseudomonas","rank":"genus","taxon_db":"lpsn","external_id":"517405","ncbi_id":286,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":2,"name":"Proteobacteria","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":1224},{"id":79,"name":"Gammaproteobacteria","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":1236},{"id":80,"name":"Pseudomonadales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":72274},{"id":84,"name":"Pseudomonadaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":135621}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.7164/antibiotics.51.743","structure_smiles":"CCCCCCCCC[C@H](CC(=O)N[C@H]1COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)/C(=C/C)/NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC1=O)CO)CCN)CCN)CCCN=C(N)N)CC2=CC=CC=C2)[C@@H](C(=O)O)O)[C@@H](CCl)O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0023841"}],"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":"CCCCCCCCC[C@@H](O)CC(=O)N[C@H]1COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)\\C(NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@@H](CO)NC1=O)=C\\C)[C@H](O)C(O)=O)[C@H](O)CCl","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=ZQVJBRJGDVZANE-MTGUCJNSSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001961","name":"Depsipeptides","chemont_id":"CHEMONTID:0001961","description":"Natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids), commonly but not necessarily regularly alternating."},"ancestors":["Alcohols and polyols","Alkyl chlorides","Alkyl halides","Alpha amino acid esters","Alpha amino acids and derivatives","Alpha hydroxy acids and derivatives","Amines","Amino acids","Amino acids and derivatives","Amino acids, peptides, and analogues","Azacyclic compounds","Benzene and substituted derivatives","Benzenoids","Carbonyl compounds","Carboximidamides","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Chlorohydrins","Cyclic depsipeptides","Depsipeptides","Dicarboxylic acids and derivatives","Fatty Acyls","Fatty amides","Guanidines","Halohydrins","Hydrocarbon derivatives","Hydroxy acids and derivatives","Lactams","Lactones","Lipids and lipid-like molecules","Macrolactams","Macrolide lactams","Monoalkylamines","N-acyl amines","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","Organochlorides","Organohalogen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Oxacyclic compounds","Peptidomimetics","Phenylpropanoids and polyketides","Primary alcohols","Primary amines","Propargyl-type 1,3-dipolar organic compounds","Secondary alcohols","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 depsipeptides. 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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/C0001359","name":"Alpha hydroxy acids and derivatives","chemont_id":"CHEMONTID:0001359","description":"Organic compounds containing a carboxylic acid substituted with a hydroxyl group on the adjacent carbon."},{"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/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/C0000346","name":"Dicarboxylic acids and 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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/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/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 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They contain at least one carbon atom and heteroatom."}],"molecular_framework":"Aromatic heteromonocyclic compounds","external_descriptors":[{"source":"CHEBI","source_id":"CHEBI:77762","annotations":["lipopeptide antibiotic","syringomycin"]}],"predicted_chebi_terms":["lactam (CHEBI:24995)","macrolide (CHEBI:25106)","alpha-amino acid ester (CHEBI:46874)","N-acyl-amino acid (CHEBI:51569)","azamacrocycle (CHEBI:52898)","hydroxy monocarboxylic acid (CHEBI:35868)","benzenes (CHEBI:22712)","fatty amide (CHEBI:29348)","dicarboxylic acid (CHEBI:35692)","carboxamide (CHEBI:37622)","secondary alcohol (CHEBI:35681)","amino acid (CHEBI:33709)","carboxylic ester (CHEBI:33308)","organochlorine compound (CHEBI:36683)","alcohol (CHEBI:30879)","lactone (CHEBI:25000)","guanidines (CHEBI:24436)","dipolar compound (CHEBI:51151)","oxacycle (CHEBI:38104)","organonitrogen heterocyclic compound (CHEBI:38101)","organonitrogen compound (CHEBI:35352)","carboxylic acid (CHEBI:33575)","carboxylic acid anion (CHEBI:29067)","carbonyl compound (CHEBI:36586)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","primary alcohol (CHEBI:15734)","organic oxide (CHEBI:25701)","alkylamine (CHEBI:13759)","organic molecule (CHEBI:72695)","cyclodepsipeptide (CHEBI:35213)","chemical entity (CHEBI:24431)","organooxygen compound (CHEBI:36963)","peptide (CHEBI:16670)","hydroxy carboxylic acid (CHEBI:24669)","benzenoid aromatic compound (CHEBI:33836)","lipid (CHEBI:18059)","amide (CHEBI:32988)","oxygen molecular entity (CHEBI:25806)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","organohalogen compound (CHEBI:36684)","organic heterocyclic compound (CHEBI:24532)","nitrogen molecular entity (CHEBI:51143)","haloalkane (CHEBI:24469)","amine (CHEBI:32952)","primary amine (CHEBI:32877)","peptidomimetic (CHEBI:63175)","depsipeptide (CHEBI:23643)"],"classification_version":"2.1","predicted_lipidmaps_terms":["N-acyl amines (FA0802)","Dicarboxylic acids (FA0117)","Fatty Acyls (FA)","Fatty amides (FA08)"]},"npclassifier":{"isglycoside":false,"class_results":["Cyclic peptides","Depsipeptides","Lipopeptides"],"pathway_results":["Amino acids and Peptides","Polyketides"],"superclass_results":["Oligopeptides"]}}