{"id":16239,"npaid":"NPA016239","original_name":"Dehydrosinefungin V","mol_formula":"C20H30N8O6","mol_weight":"478.5100","exact_mass":"478.2288","inchikey":"UDECQDDIZRDHFH-FSMGVUPRSA-N","smiles":"CC(C)[C@@H](C(=O)O)NC(=O)[C@H](CC[C@@H](C=C1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)O)N)N","cluster_id":3608,"node_id":2713,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C20H30N8O6/c1-8(2)12(20(32)33)27-18(31)10(22)4-3-9(21)5-11-14(29)15(30)19(34-11)28-7-26-13-16(23)24-6-25-17(13)28/h5-10,12,14-15,19,29-30H,3-4,21-22H2,1-2H3,(H,27,31)(H,32,33)(H2,23,24,25)/t9-,10-,12-,14+,15+,19+/m0/s1","m_plus_h":"479.2361","m_plus_na":"501.2180","origin_reference":{"doi":"10.1038/ja.2010.102","pmid":20859291,"authors":"Niitsuma, Megumi; Hashida, Junko; Iwatsuki, Masato; Mori, Mihoko; Ishiyama, Aki; Namatame, Miyuki; Nishihara-Tsukashima, Aki; Matsumoto, Atsuko; Takahashi, Yoko; Yamada, Haruki; Otoguro, Kazuhiko; Shiomi, Kazuro; Oemura, Satoshi","title":"Sinefungin VA and dehydrosinefungin V, new antitrypanosomal antibiotics produced by Streptomyces sp. K05-0178","journal":"Journal of Antibiotics","year":2010,"volume":"63","issue":"11","pages":"673-679"},"origin_organism":{"id":4364,"type":"Bacterium","genus":"Streptomyces","species":"sp. K05-0178","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.2010.102","structure_smiles":"CC(C)[C@@H](C(=O)O)NC(=O)[C@H](CC[C@@H](C=C1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)O)N)N","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0009482"}],"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":"[H][C@](N)(CC[C@]([H])(N)C(O)=N[C@@]([H])(C(C)C)C(O)=O)C=C1O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])O","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=UDECQDDIZRDHFH-FSMGVUPRSA-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":["1,2-diols","6-aminopurines","Alcohols and polyols","Alpha amino acids and derivatives","Amines","Amino acids","Amino acids and derivatives","Amino acids, peptides, and analogues","Aminopyrimidines and derivatives","Azacyclic compounds","Azoles","Carbonyl compounds","Carboximidic acids","Carboximidic acids and derivatives","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Diazines","Heteroaromatic compounds","Hydrocarbon derivatives","Imidazoles","Imidazopyrimidines","Imidolactams","Monoalkylamines","Monocarboxylic acids and derivatives","N-acyl-alpha amino acids","N-acyl-alpha amino acids and derivatives","N-substituted imidazoles","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","Peptides","Polyols","Primary amines","Propargyl-type 1,3-dipolar organic compounds","Purines and purine derivatives","Pyrimidines and pyrimidine derivatives","Secondary alcohols","Substituted imidazoles","Tetrahydrofurans","Valine and derivatives"],"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 peptides. These are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.","substituents":["Alpha peptide","Valine or derivatives","N-acyl-alpha amino acid or derivatives","N-acyl-alpha-amino acid","6-aminopurine","Alpha-amino acid or derivatives","Purine","Imidazopyrimidine","Aminopyrimidine","N-substituted imidazole","Pyrimidine","Imidolactam","Heteroaromatic compound","Tetrahydrofuran","Azole","Imidazole","Secondary alcohol","Amino acid or derivatives","Amino acid","1,2-diol","Oxacycle","Carboximidic acid","Carboximidic acid derivative","Carboxylic acid","Azacycle","Organoheterocyclic compound","Monocarboxylic acid or derivatives","Organic 1,3-dipolar compound","Propargyl-type 1,3-dipolar organic compound","Organopnictogen compound","Alcohol","Organic oxygen compound","Carbonyl group","Amine","Organic oxide","Primary aliphatic amine","Hydrocarbon derivative","Organic nitrogen compound","Primary amine","Organonitrogen compound","Organooxygen compound","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000348","name":"Peptides","chemont_id":"CHEMONTID:0000348","description":"Compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004310","name":"Valine and derivatives","chemont_id":"CHEMONTID:0004310","description":"Compounds containing valine or a derivative thereof resulting from reaction of valine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002402","name":"N-acyl-alpha amino acids","chemont_id":"CHEMONTID:0002402","description":"Compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002987","name":"6-aminopurines","chemont_id":"CHEMONTID:0002987","description":"Purines that carry an amino group at position 6. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001262","name":"Aminopyrimidines and derivatives","chemont_id":"CHEMONTID:0001262","description":"Organic compounds containing an amino group attached to a pyrimidine ring. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002311","name":"N-substituted imidazoles","chemont_id":"CHEMONTID:0002311","description":"Heterocyclic compounds containing an imidazole ring substituted at position 1."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003886","name":"Imidolactams","chemont_id":"CHEMONTID:0003886","description":"Cyclic organooxygen compounds containing the structure RC(=N)N where the central carbon atom and one of the linked nitrogen atoms are part of the same ring( R here is an organyl group). They can also be viewed as analogs of lactams where the oxygen atom is replaced by a nitrogen atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002648","name":"Tetrahydrofurans","chemont_id":"CHEMONTID:0002648","description":"Heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004144","name":"Heteroaromatic compounds","chemont_id":"CHEMONTID:0004144","description":"Compounds containing an aromatic ring where a carbon atom is linked to an hetero atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002467","name":"1,2-diols","chemont_id":"CHEMONTID:0002467","description":"Polyols containing an alcohol group at two adjacent positions."},{"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/C0004176","name":"Amino acids","chemont_id":"CHEMONTID:0004176","description":"Organic compounds that contain at least one carboxyl group and one amino 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/C0001137","name":"Monocarboxylic acids and derivatives","chemont_id":"CHEMONTID:0001137","description":"Carboxylic acids containing exactly one carboxyl groups."},{"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/C0001205","name":"Carboxylic acids","chemont_id":"CHEMONTID:0001205","description":"Compounds containing a carboxylic acid group with the formula -C(=O)OH."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002484","name":"Carboximidic acids","chemont_id":"CHEMONTID:0002484","description":"Organic acids with the general formula RC(=N)-OH (R=H, organic 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/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."},{"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. They contain at least one carbon atom and heteroatom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000469","name":"Monoalkylamines","chemont_id":"CHEMONTID:0000469","description":"Organic compounds containing an primary aliphatic amine group."},{"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/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."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["valine derivative (CHEBI:27267)","N-acyl-amino acid (CHEBI:51569)","6-aminopurines (CHEBI:20706)","aminopyrimidine (CHEBI:38338)","imidazoles (CHEBI:24780)","heterocyclic compound (CHEBI:5686)","dicarboximide (CHEBI:35356)","oxolanes (CHEBI:26912)","organic aromatic compound (CHEBI:33659)","polyol (CHEBI:26191)","secondary alcohol (CHEBI:35681)","amino acid (CHEBI:33709)","oxacycle (CHEBI:38104)","carbonyl compound (CHEBI:36586)","organonitrogen heterocyclic compound (CHEBI:38101)","carboxylic acid (CHEBI:33575)","carboxylic acid anion (CHEBI:29067)","carboximidic acid (CHEBI:48378)","dipolar compound (CHEBI:51151)","organic molecule (CHEBI:72695)","alkylamine (CHEBI:13759)","organic oxide (CHEBI:25701)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","peptide (CHEBI:16670)","chemical entity (CHEBI:24431)","organooxygen compound (CHEBI:36963)","organonitrogen compound (CHEBI:35352)","organic heterocyclic compound (CHEBI:24532)","imidazopyrimidine (CHEBI:35875)","purines (CHEBI:26401)","diazines (CHEBI:38313)","pyrimidines (CHEBI:39447)","azole (CHEBI:68452)","oxygen molecular entity (CHEBI:25806)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","nitrogen molecular entity (CHEBI:51143)","amine (CHEBI:32952)","primary amine (CHEBI:32877)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":[],"superclass_results":[]}}