{"id":7900,"npaid":"NPA007900","original_name":"Neoantimycin E","mol_formula":"C34H44N2O11","mol_weight":"656.7290","exact_mass":"656.2945","inchikey":"CLRPGFXEJVHUEC-LIGOQVDJSA-N","smiles":"C[C@H]1[C@@H](C(=O)O[C@H](C(=O)O[C@@H]([C@@H](C(C(=O)O[C@H](C(=O)O1)C(C)C)(C)C)O)CC2=CC=CC=C2)C(C)C)NC(=O)C3=C(C(=CC=C3)N)O","cluster_id":119,"node_id":113,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C34H44N2O11/c1-17(2)26-32(42)45-23(16-20-12-9-8-10-13-20)28(38)34(6,7)33(43)47-27(18(3)4)31(41)44-19(5)24(30(40)46-26)36-29(39)21-14-11-15-22(35)25(21)37/h8-15,17-19,23-24,26-28,37-38H,16,35H2,1-7H3,(H,36,39)/t19-,23+,24-,26-,27-,28-/m0/s1","m_plus_h":"657.3018","m_plus_na":"679.2837","origin_reference":{"doi":"10.1016/j.bmcl.2013.07.031","pmid":23932359,"authors":"Li, Xiang; Zvanych, Rostyslav; Vanner, Stephanie A.; Wang, Wenliang; Magarvey, Nathan A.","title":"Chemical variation from the neoantimycin depsipeptide assembly line","journal":"Bioorganic and Medicinal Chemistry Letters","year":2013,"volume":"23","issue":"18","pages":"5123-5127"},"origin_organism":{"id":2899,"type":"Bacterium","genus":"Streptoverticillium","species":"orinoci","taxon":{"id":284,"name":"Streptoverticillium","rank":"genus","taxon_db":"lpsn","external_id":"516693","ncbi_id":null,"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":"10.1016/j.bmcl.2013.07.031","structure_smiles":"C[C@H]1[C@@H](C(=O)O[C@H](C(=O)O[C@@H]([C@@H](C(C(=O)O[C@H](C(=O)O1)C(C)C)(C)C)O)CC2=CC=CC=C2)C(C)C)NC(=O)C3=C(C(=CC=C3)N)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0012006"}],"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":"CC(C)[C@@H]1OC(=O)[C@@H](NC(=O)C2=C(O)C(N)=CC=C2)[C@H](C)OC(=O)[C@@H](OC(=O)C(C)(C)[C@@H](O)[C@@H](CC2=CC=CC=C2)OC1=O)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=CLRPGFXEJVHUEC-LIGOQVDJSA-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 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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","Alpha-amino acid ester","N-acyl-alpha amino acid or derivatives","Macrolide","Macrolactam","Tetracarboxylic acid or derivatives","Aminosalicylic acid or derivatives","Aminobenzamide","Alpha-amino acid or derivatives","Salicylic acid or derivatives","Salicylamide","Aminobenzoic acid or derivatives","Benzamide","Benzoic acid or derivatives","Aminophenol","Aniline or substituted anilines","Benzoyl","O-aminophenol","1-hydroxy-4-unsubstituted benzenoid","Phenol","Monocyclic benzene moiety","Benzenoid","Vinylogous acid","Amino acid or derivatives","Secondary alcohol","Lactone","Secondary carboxylic acid amide","Carboxylic acid ester","Carboxamide group","Carboxylic acid derivative","Oxacycle","Organoheterocyclic compound","Organonitrogen compound","Alcohol","Organic nitrogen compound","Carbonyl group","Hydrocarbon derivative","Organic oxide","Organopnictogen compound","Primary amine","Amine","Organic oxygen compound","Organooxygen compound","Aromatic 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 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/C0000147","name":"Macrolides and analogues","chemont_id":"CHEMONTID:0000147","description":"Organic compounds containing a lactone ring of at least twelve members."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001189","name":"N-acyl-alpha amino acids and derivatives","chemont_id":"CHEMONTID:0001189","description":"Compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003008","name":"Aminosalicylic acids and derivatives","chemont_id":"CHEMONTID:0003008","description":"Salicylic acids or derivatives carrying an amino group on the benzene ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001917","name":"Aminobenzamides","chemont_id":"CHEMONTID:0001917","description":"Organic compounds containing a benzamide moiety with an amine group attached to the benzene ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002515","name":"Salicylamides","chemont_id":"CHEMONTID:0002515","description":"Carboxamide derivatives of salicylic acid. Salicylic acid is the ortho-hydroxylated derivative of benzoic acid."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000178","name":"Benzamides","chemont_id":"CHEMONTID:0000178","description":"Organic compounds containing a carboxamido substituent attached to a benzene ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004654","name":"o-Aminophenols","chemont_id":"CHEMONTID:0004654","description":"Phenols that are substituted with an amine group at the 2-position of the benzene ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000321","name":"Benzoyl derivatives","chemont_id":"CHEMONTID:0000321","description":"Organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000284","name":"Aniline and substituted anilines","chemont_id":"CHEMONTID:0000284","description":"Organic compounds containing an aminobenzene moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004647","name":"1-hydroxy-4-unsubstituted benzenoids","chemont_id":"CHEMONTID:0004647","description":"Phenols that are unsubstituted at the 4-position."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003889","name":"Vinylogous acids","chemont_id":"CHEMONTID:0003889","description":"Organic compounds containing a hydroxyl group, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001661","name":"Secondary alcohols","chemont_id":"CHEMONTID:0001661","description":"Compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl)."},{"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/C0000050","name":"Lactones","chemont_id":"CHEMONTID:0000050","description":"Cyclic esters of hydroxy carboxylic acids, containing a 1-oxacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001238","name":"Carboxylic acid esters","chemont_id":"CHEMONTID:0001238","description":"Carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group)."},{"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/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/C0003940","name":"Organic oxides","chemont_id":"CHEMONTID:0003940","description":"Organic compounds containing an oxide 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. 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