{"id":32770,"npaid":"NPA032770","original_name":"Miharamycin B","mol_formula":"C20H30N10O8","mol_weight":"538.5220","exact_mass":"538.2248","inchikey":"JOTXNJQBWBCEHD-RRSOCIHNSA-N","smiles":"NC(N)=NCCCC(N)C(=O)N[C@H](C(=O)O)[C@H]1O[C@@H](N2C=NC3=CN=C(N)N=C32)[C@@H]2OC[C@@H](O)[C@@]2(O)[C@@H]1O","cluster_id":5346,"node_id":3805,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C20H30N10O8/c21-7(2-1-3-25-18(22)23)15(33)28-10(17(34)35)11-12(32)20(36)9(31)5-37-13(20)16(38-11)30-6-27-8-4-26-19(24)29-14(8)30/h4,6-7,9-13,16,31-32,36H,1-3,5,21H2,(H,28,33)(H,34,35)(H4,22,23,25)(H2,24,26,29)/t7?,9-,10+,11-,12-,13+,16-,20-/m1/s1","m_plus_h":"539.2321","m_plus_na":"561.2140","origin_reference":{"doi":"10.1016/s0040-4039(00)81775-x","pmid":null,"authors":"Seto, H.; Koyama, M.; Ogino, H.; Tsuruoka, T.; Inouye, S.; Otake, N.","title":"The structures of novel nucleoside antibiotics, miharamycin A and miharamycin B","journal":"Tetrahedron Letters","year":1983,"volume":"24","issue":"17","pages":"1805-1808"},"origin_organism":{"id":10619,"type":"Bacterium","genus":"Streptomyces","species":"miharaensis SF-489","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":[{"reference_doi":"10.1002/anie.201905723","structure_smiles":"NC(N)=NCCCC(N)C(=O)N[C@H](C(=O)O)[C@H]1O[C@@H](N2C=NC3=CN=C(N)N=C32)[C@@H]2OC[C@@H](O)[C@@]2(O)[C@@H]1O"}],"mol_structures":[{"current_structure":false,"reference_doi":"10.1016/s0040-4039(00)81775-x","structure_smiles":"NC(N)=NCCCC(N)C(=O)NC(C(=O)O)C1OC(N2C=NC3=CN=C(N)N=C32)C2OCC(O)C2(O)C1O","is_reassignment":false,"version":1},{"current_structure":true,"reference_doi":"10.1002/anie.201905723","structure_smiles":"NC(N)=NCCCC(N)C(=O)N[C@H](C(=O)O)[C@H]1O[C@@H](N2C=NC3=CN=C(N)N=C32)[C@@H]2OC[C@@H](O)[C@@]2(O)[C@@H]1O","is_reassignment":true,"version":2}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0002479"},{"external_db_name":"npmrd","external_db_code":"NP0159456"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000265","name":"Carboxylic 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thereof."},"ancestors":["Alcohols and polyols","Alpha amino acid amides","Alpha amino acids and derivatives","Amines","Amino acids","Amino acids and derivatives","Amino acids, peptides, and analogues","Aminopyrimidines and derivatives","Aminosaccharides","Azacyclic compounds","Azoles","Carbohydrates and carbohydrate conjugates","Carbonyl compounds","Carboximidamides","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Dialkyl ethers","Diazines","Dipeptides","Ethers","Fatty Acyls","Fatty amides","Furans","Furopyrans","Guanidines","Heteroaromatic compounds","Hydrocarbon derivatives","Imidazoles","Imidazopyrimidines","Lipids and lipid-like molecules","Monoalkylamines","Monocarboxylic acids and derivatives","N-acyl amines","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 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These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.","substituents":["Alpha-dipeptide","N-acyl-alpha amino acid or derivatives","N-acyl-alpha-amino acid","Alpha-amino acid amide","Alpha-amino acid or derivatives","Imidazopyrimidine","Purine","Furopyran","Aminopyrimidine","Amino saccharide","N-substituted imidazole","Oxane","N-acyl-amine","Pyran","Pyrimidine","Fatty amide","Fatty acyl","Tertiary alcohol","Tetrahydrofuran","Imidazole","Azole","Furan","Heteroaromatic compound","Secondary carboxylic acid amide","Secondary alcohol","Amino acid","Amino acid or derivatives","Carboxamide group","Guanidine","Oxacycle","Carboxylic acid","Dialkyl ether","Ether","Azacycle","Organoheterocyclic compound","Organic 1,3-dipolar compound","Propargyl-type 1,3-dipolar organic compound","Carboximidamide","Monocarboxylic acid or derivatives","Polyol","Amine","Organic oxygen compound","Organopnictogen compound","Organic oxide","Hydrocarbon derivative","Carbonyl group","Primary amine","Primary aliphatic amine","Alcohol","Organic nitrogen compound","Organooxygen compound","Organonitrogen compound","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004830","name":"Dipeptides","chemont_id":"CHEMONTID:0004830","description":"Organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond."},"intermediate_nodes":[{"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."}],"alternative_parents":[{"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/C0002309","name":"Alpha amino acid amides","chemont_id":"CHEMONTID:0002309","description":"Amide derivatives of alpha amino acids."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001818","name":"Furopyrans","chemont_id":"CHEMONTID:0001818","description":"Organic polycyclic compounds containing a furan ring fused to a pyran ring. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000245","name":"Purines and purine derivatives","chemont_id":"CHEMONTID:0000245","description":"Aromatic heterocyclic compounds containing a purine moiety, which is formed a pyrimidine-ring ring fused to an imidazole ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003305","name":"Aminosaccharides","chemont_id":"CHEMONTID:0003305","description":"Saccharides containing a sugar unit that bears an amino group."},{"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/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/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/C0002012","name":"Oxanes","chemont_id":"CHEMONTID:0002012","description":"Compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000086","name":"Pyrans","chemont_id":"CHEMONTID:0000086","description":"Compounds containing a pyran ring, which is a six-member heterocyclic, non-aromatic ring with five carbon atoms, one oxygen atom and  two ring double bonds."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000076","name":"Furans","chemont_id":"CHEMONTID:0000076","description":"Compounds containing a furan ring, which is a five-member aromatic ring with one oxygen atom, four carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001670","name":"Tertiary alcohols","chemont_id":"CHEMONTID:0001670","description":"Compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H )."},{"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 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They contain at least one carbon atom and heteroatom."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["N-acyl-amino acid (CHEBI:51569)","amino acid amide (CHEBI:22475)","furopyran (CHEBI:74927)","purines (CHEBI:26401)","amino sugar (CHEBI:28963)","aminopyrimidine (CHEBI:38338)","fatty amide (CHEBI:29348)","imidazoles (CHEBI:24780)","oxanes (CHEBI:46942)","pyrans (CHEBI:26407)","furans (CHEBI:24129)","tertiary alcohol (CHEBI:26878)","oxolanes (CHEBI:26912)","organic aromatic compound (CHEBI:33659)","carboxamide (CHEBI:37622)","guanidines (CHEBI:24436)","secondary alcohol (CHEBI:35681)","amino acid (CHEBI:33709)","dipolar compound (CHEBI:51151)","polyol (CHEBI:26191)","oxacycle (CHEBI:38104)","organonitrogen heterocyclic compound (CHEBI:38101)","organonitrogen compound (CHEBI:35352)","carbonyl compound (CHEBI:36586)","ether (CHEBI:25698)","carboxylic acid (CHEBI:33575)","carboxylic acid anion (CHEBI:29067)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organic oxide (CHEBI:25701)","alkylamine (CHEBI:13759)","organic molecule (CHEBI:72695)","dipeptide (CHEBI:46761)","chemical entity (CHEBI:24431)","organooxygen compound (CHEBI:36963)","peptide (CHEBI:16670)","organic heterocyclic compound (CHEBI:24532)","imidazopyrimidine (CHEBI:35875)","oxygen molecular entity (CHEBI:25806)","carbohydrates and carbohydrate derivatives (CHEBI:78616)","diazines (CHEBI:38313)","pyrimidines (CHEBI:39447)","lipid (CHEBI:18059)","azole (CHEBI:68452)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","amide (CHEBI:32988)","nitrogen molecular entity (CHEBI:51143)","amine (CHEBI:32952)","primary amine (CHEBI:32877)"],"classification_version":"2.1","predicted_lipidmaps_terms":["N-acyl amines (FA0802)","Fatty Acyls (FA)","Fatty amides (FA08)"]}}