{"id":27294,"npaid":"NPA027294","original_name":"Tutuilamide C","mol_formula":"C48H64ClN7O11","mol_weight":"950.5310","exact_mass":"949.4352","inchikey":"ACRBPKVYYHBULA-XUHCOFKKSA-N","smiles":"C/C=C1\\NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C/C(=C/Cl)CC)C(C)C)[C@@H](C)OC(=O)[C@H](C(C)C)NC(=O)[C@H](CC2=CC=C(O)C=C2)N(C)C(=O)[C@H](CC2=CC=CC=C2)N2C(=O)[C@H](CC[C@H]2O)NC1=O","cluster_id":26,"node_id":25,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C48H64ClN7O11/c1-9-29(25-49)24-37(58)52-39(26(3)4)44(62)54-41-28(7)67-48(66)40(27(5)6)53-43(61)35(22-31-16-18-32(57)19-17-31)55(8)47(65)36(23-30-14-12-11-13-15-30)56-38(59)21-20-34(46(56)64)51-42(60)33(10-2)50-45(41)63/h10-19,25-28,34-36,38-41,57,59H,9,20-24H2,1-8H3,(H,50,63)(H,51,60)(H,52,58)(H,53,61)(H,54,62)/b29-25+,33-10-/t28-,34+,35+,36+,38-,39+,40+,41+/m1/s1","m_plus_h":"950.4425","m_plus_na":"972.4244","origin_reference":{"doi":"10.1021/acschembio.9b00992","pmid":31935054,"authors":"Keller L; Canuto KM; Liu C; Suzuki BM; Almaliti J; Sikandar A; Naman CB; Glukhov E; Luo D; Duggan BM; Luesch H; Koehnke J; O'Donoghue AJ; Gerwick WH","title":"Tutuilamides A-C: Vinyl-Chloride-Containing Cyclodepsipeptides from Marine Cyanobacteria with Potent Elastase Inhibitory Properties.","journal":"ACS Chemical Biology","year":2020,"volume":"15","issue":"3","pages":"751-757"},"origin_organism":{"id":4298,"type":"Bacterium","genus":"Schizothrix","species":"sp.","taxon":{"id":465,"name":"Schizothrix","rank":"genus","taxon_db":"lpsn","external_id":"0","ncbi_id":240294,"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":449,"name":"Synechococcales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":1890424},{"id":464,"name":"Schizotrichaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":1890440}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/acschembio.9b00992","structure_smiles":"C/C=C1\\NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C/C(=C/Cl)CC)C(C)C)[C@@H](C)OC(=O)[C@H](C(C)C)NC(=O)[C@H](CC2=CC=C(O)C=C2)N(C)C(=O)[C@H](CC2=CC=CC=C2)N2C(=O)[C@H](CC[C@H]2O)NC1=O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0020984"}],"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(Cl)=C(\\CC)CC(O)=N[C@@]([H])(C(C)C)C(O)=N[C@]1([H])C(O)=N\\C(=C(\\[H])C)C(O)=N[C@@]2([H])CC[C@@]([H])(O)N(C2=O)[C@@]([H])(CC2=CC=CC=C2)C(=O)N(C)[C@@]([H])(CC2=CC=C(O)C=C2)C(O)=N[C@@]([H])(C(C)C)C(=O)O[C@]1([H])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=ACRBPKVYYHBULA-XUHCOFKKSA-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":["1-hydroxy-2-unsubstituted benzenoids","Alcohols and polyols","Alkanolamines","Alpha amino acid esters","Alpha amino acids and derivatives","Amines","Amino acids and derivatives","Amino acids, peptides, and analogues","Azacyclic compounds","Benzene and substituted derivatives","Benzenoids","Carbonyl compounds","Carboximidic acids","Carboximidic acids and derivatives","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Chloroalkenes","Cyclic carboximidic acids","Cyclic depsipeptides","Delta lactams","Depsipeptides","Haloalkenes","Hydrocarbon derivatives","Lactams","Lactones","Macrolactams","Monocarboxylic 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","Phenols","Phenylpropanoids and polyketides","Piperidines","Piperidinones","Polyols","Propargyl-type 1,3-dipolar organic compounds","Tertiary carboxylic acid amides","Vinyl chlorides","Vinyl halides"],"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","Macrolactam","Alpha-amino acid ester","Alpha-amino acid or derivatives","1-hydroxy-2-unsubstituted benzenoid","Piperidinone","Phenol","Delta-lactam","Benzenoid","Piperidine","Monocyclic benzene moiety","Cyclic carboximidic acid","Tertiary carboxylic acid amide","Lactone","Lactam","Carboxylic acid ester","Carboxamide group","Oxacycle","Azacycle","Chloroalkene","Haloalkene","Organoheterocyclic compound","Organic 1,3-dipolar compound","Propargyl-type 1,3-dipolar organic compound","Vinyl halide","Vinyl chloride","Polyol","Monocarboxylic acid or derivatives","Carboxylic acid derivative","Carboximidic acid derivative","Carboximidic acid","Alkanolamine","Organic nitrogen compound","Organic oxygen compound","Organopnictogen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Organonitrogen compound","Organochloride","Organohalogen compound","Carbonyl group","Aromatic heteropolycyclic 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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