{"id":7735,"npaid":"NPA007735","original_name":"Stenothricin D","mol_formula":"C49H85N11O17S","mol_weight":"1132.3460","exact_mass":"1131.5846","inchikey":"PHDNRQWSNXDWOT-NSXDZLSWSA-N","smiles":"CCC(C)CCCCCCCCC(=O)CC(=O)N[C@@H](CS(=O)(=O)O)C(=O)N[C@H]1[C@H](OC(=O)CN(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)/C(=C/C)/NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CO)CN)C(C)C)CO)CCCCN)C)C","cluster_id":3421,"node_id":141,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C49H85N11O17S/c1-8-29(5)18-14-12-10-11-13-15-19-31(63)22-38(64)52-37(27-78(74,75)76)46(70)59-41-30(6)77-39(65)24-60(7)49(73)33(20-16-17-21-50)54-44(68)35(25-61)56-47(71)40(28(3)4)58-42(66)32(9-2)53-43(67)34(23-51)55-45(69)36(26-62)57-48(41)72/h9,28-30,33-37,40-41,61-62H,8,10-27,50-51H2,1-7H3,(H,52,64)(H,53,67)(H,54,68)(H,55,69)(H,56,71)(H,57,72)(H,58,66)(H,59,70)(H,74,75,76)/b32-9-/t29?,30-,33+,34+,35+,36+,37+,40+,41+/m1/s1","m_plus_h":"1132.5919","m_plus_na":"1154.5738","origin_reference":{"doi":"10.1038/ja.2013.99","pmid":24149839,"authors":"Liu WT; Lamsa A; Wong WR; Boudreau PD; Kersten R; Peng Y; Moree WJ; Duggan BM; Moore BS; Gerwick WH; Linington RG; Pogliano K; Dorrestein PC","title":"MS/MS-based networking and peptidogenomics guided genome mining revealed the stenothricin gene cluster in Streptomyces roseosporus","journal":"Journal of Antibiotics","year":2014,"volume":"67","issue":"1","pages":"99-104"},"origin_organism":{"id":235,"type":"Bacterium","genus":"Streptomyces","species":"roseosporus","taxon":{"id":283,"name":"Streptomyces","rank":"genus","taxon_db":"lpsn","external_id":"517119","ncbi_id":1883,"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":275,"name":"Streptomycetales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":85011},{"id":276,"name":"Streptomycetaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":2062}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1038/ja.2013.99","structure_smiles":"CCC(C)CCCCCCCCC(=O)CC(=O)N[C@@H](CS(=O)(=O)O)C(=O)N[C@H]1[C@H](OC(=O)CN(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)/C(=C/C)/NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CO)CN)C(C)C)CO)CCCCN)C)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"gnps","external_db_code":"CCMSLIB00000075071%2%Stenothricin&D"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000577839%Stenothricin_component_IV_30423_dereplictor_pv_2.69708e-11%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00010000783%Suspect related to Stenothricin D (predicted molecular formula: C46H79N23O12) with delta m/z 14.033 (putative explanation: unspecified; atomic difference: unspecified)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012160986%Suspect related to Stenothricin D (predicted molecular formula SIRIUS: C46H79N23O12 / BUDDY: C60H91NO20) with delta m/z 14.033 (putative explanation: unspecified; atomic difference: unspecified) [M+H]+%4"},{"external_db_name":"npmrd","external_db_code":"NP0012185"}],"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":"[H]\\C(C)=C1\\N=C(O)[C@]([H])(CN)N=C(O)[C@]([H])(CO)N=C(O)[C@@]([H])(N=C(O)[C@]([H])(CS(O)(=O)=O)N=C(O)CC(=O)CCCCCCCCC([H])(C)CC)[C@@]([H])(C)OC(=O)CN(C)C(=O)[C@]([H])(CCCCN)N=C(O)[C@]([H])(CO)N=C(O)[C@@]([H])(N=C1O)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=PHDNRQWSNXDWOT-NSXDZLSWSA-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","Alkanesulfonic acids","Alkanesulfonic acids and derivatives","Alpha amino acid esters","Alpha amino acids and derivatives","Amines","Amino acids and derivatives","Amino acids, peptides, and analogues","Azacyclic compounds","Beta-hydroxy ketones","Carbonyl compounds","Carboximidic acids","Carboximidic acids and derivatives","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Cyclic carboximidic acids","Cyclic depsipeptides","Depsipeptides","Hydrocarbon derivatives","Ketones","Lactams","Lactones","Macrolactams","Macrolide lactams","Monoalkylamines","Monocarboxylic acids and derivatives","Organic 1,3-dipolar compounds","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organic sulfonic acids and derivatives","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Organosulfonic acids","Organosulfonic acids and derivatives","Organosulfur compounds","Oxacyclic compounds","Peptidomimetics","Phenylpropanoids and polyketides","Polyols","Primary alcohols","Primary amines","Propargyl-type 1,3-dipolar organic compounds","Sulfonyls","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 cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating.","substituents":["Cyclic depsipeptide","Macrolide lactam","Macrolactam","Alpha-amino acid ester","Alpha-amino acid or derivatives","Beta-hydroxy ketone","Cyclic carboximidic acid","Alkanesulfonic acid","Tertiary carboxylic acid amide","Sulfonyl","Organosulfonic acid","Organosulfonic acid or derivatives","Organic sulfonic acid or derivatives","Lactone","Lactam","Ketone","Carboxylic acid ester","Carboxamide group","Amino acid or derivatives","Oxacycle","Azacycle","Organoheterocyclic compound","Organic 1,3-dipolar compound","Propargyl-type 1,3-dipolar organic compound","Polyol","Monocarboxylic acid or derivatives","Carboxylic acid derivative","Carboximidic acid derivative","Carboximidic acid","Organic nitrogen compound","Organic oxygen compound","Organopnictogen compound","Organic oxide","Hydrocarbon derivative","Primary amine","Primary alcohol","Organosulfur compound","Organooxygen compound","Organonitrogen compound","Primary aliphatic amine","Carbonyl group","Amine","Alcohol","Aliphatic heteromonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001994","name":"Cyclic depsipeptides","chemont_id":"CHEMONTID:0001994","description":"Natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. 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They contain at least one carbon atom and heteroatom."}],"molecular_framework":"Aliphatic heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["lactam (CHEBI:24995)","macrolide (CHEBI:25106)","azamacrocycle (CHEBI:52898)","alpha-amino acid ester (CHEBI:46874)","beta-hydroxy ketone (CHEBI:55380)","carboxamide (CHEBI:37622)","sulfone (CHEBI:35850)","organosulfonic acid (CHEBI:33551)","carboximidic acid (CHEBI:48378)","alkanesulfonic acid (CHEBI:47901)","lactone (CHEBI:25000)","carboxylic ester (CHEBI:33308)","dipolar compound (CHEBI:51151)","polyol (CHEBI:26191)","oxacycle (CHEBI:38104)","carbonyl compound (CHEBI:36586)","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)","cyclodepsipeptide (CHEBI:35213)","chemical entity (CHEBI:24431)","organooxygen compound (CHEBI:36963)","amino acid (CHEBI:33709)","peptide (CHEBI:16670)","organonitrogen compound (CHEBI:35352)","oxygen molecular entity (CHEBI:25806)","ketone (CHEBI:17087)","amide (CHEBI:32988)","organosulfur compound (CHEBI:33261)","sulfonic acid derivative (CHEBI:33552)","organic heterocyclic compound (CHEBI:24532)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","nitrogen molecular entity (CHEBI:51143)","amine (CHEBI:32952)","primary amine (CHEBI:32877)","peptidomimetic (CHEBI:63175)","depsipeptide (CHEBI:23643)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Cyclic peptides","Depsipeptides","Lipopeptides"],"pathway_results":["Amino acids and Peptides","Polyketides"],"superclass_results":["Oligopeptides"]}}