{"id":5706,"npaid":"NPA005706","original_name":"Mannopeptimycin γ","mol_formula":"C59H86N12O26","mol_weight":"1379.3950","exact_mass":"1378.5776","inchikey":"LQDGLZHMYAZZLB-PNQUAVNZSA-N","smiles":"C[C@H]([C@H]1C(=O)N[C@@H](C(=O)NC(C(=O)N[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N1)CO)[C@H]([C@@H]2CN=C(N2[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)N)O)[C@H]([C@@H]4CN=C(N4)N)O)CC5=CC=C(C=C5)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)OC(=O)CC(C)C)O)O)C8=CC=CC=C8","cluster_id":1440,"node_id":1192,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C59H86N12O26/c1-22(2)13-35(77)96-49-44(83)42(81)32(20-74)94-57(49)97-48-33(21-75)95-56(47(86)45(48)84)92-26-11-9-24(10-12-26)14-27-51(88)69-37(39(78)28-15-63-58(60)67-28)54(91)70-38(40(79)30-16-64-59(61)71(30)55-46(85)43(82)41(80)31(19-73)93-55)53(90)66-29(18-72)50(87)62-17-34(76)68-36(52(89)65-27)23(3)25-7-5-4-6-8-25/h4-12,22-23,27-33,36-49,55-57,72-75,78-86H,13-21H2,1-3H3,(H2,61,64)(H,62,87)(H,65,89)(H,66,90)(H,68,76)(H,69,88)(H,70,91)(H3,60,63,67)/t23-,27+,28-,29-,30-,31+,32+,33+,36-,37?,38+,39-,40-,41+,42+,43-,44-,45+,46-,47-,48+,49-,55-,56-,57+/m0/s1","m_plus_h":"1379.5849","m_plus_na":"1401.5668","origin_reference":{"doi":"10.1021/ja020257s","pmid":12175230,"authors":"He, Haiyin; Williamson, R Thomas; Shen, Bo; Graziani, Edmund I; Yang, Hui Y; Sakya, Subas M; Petersen, Pete J; Carter, Guy T","title":"Mannopeptimycins, novel antibacterial glycopeptides from Streptomyces hygroscopicus, LL-AC98","journal":"Journal of the American Chemical Society","year":2002,"volume":"124","issue":"33","pages":"9729-9736"},"origin_organism":{"id":454,"type":"Bacterium","genus":"Streptomyces","species":"hygroscopicus","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":"10.1021/ja020257s","structure_smiles":"C[C@H]([C@H]1C(=O)N[C@@H](C(=O)NC(C(=O)N[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N1)CO)[C@H]([C@@H]2CN=C(N2[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)N)O)[C@H]([C@@H]4CN=C(N4)N)O)CC5=CC=C(C=C5)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)OC(=O)CC(C)C)O)O)C8=CC=CC=C8","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0004268"}],"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":"CC(C)CC(=O)O[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](CO)O[C@H](Oc2ccc(C[C@H]3NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](NC(=O)C(NC3=O)[C@@H](O)[C@@H]3CN=C(N)N3)[C@@H](O)[C@@H]3CN=C(N)N3[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](C)c3ccccc3)cc2)[C@@H](O)[C@H]1O","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=LQDGLZHMYAZZLB-PNQUAVNZSA-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":["Acetals","Alcohols and polyols","Alpha amino acids and derivatives","Amino acids and derivatives","Amino acids, peptides, and analogues","Azacyclic compounds","Azolines","Benzene and substituted derivatives","Benzenoids","Carbohydrates and carbohydrate conjugates","Carbonyl compounds","Carboximidamides","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Cyclic peptides","Disaccharides","Ethers","Fatty Acyls","Fatty acid esters","Glycosyl compounds","Glycosylamines","Guanidines","Hydrocarbon derivatives","Imidazolines","Lactams","Lipids and lipid-like molecules","Macrolactams","Monocarboxylic acids and derivatives","O-glycosyl compounds","Oligopeptides","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","Oxanes","Peptides","Phenol ethers","Phenolic glycosides","Phenoxy compounds","Phenylpropanoids and polyketides","Polyols","Primary alcohols","Propargyl-type 1,3-dipolar organic compounds","Saccharolipids","Secondary alcohols","Secondary 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 oligopeptides. 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Mixed acetals have different R' groups."},{"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/C0000286","name":"Primary alcohols","chemont_id":"CHEMONTID:0000286","description":"Compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl)."},{"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/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/C0004557","name":"Organopnictogen compounds","chemont_id":"CHEMONTID:0004557","description":"Compounds containing a bond between carbon a pnictogen atom. 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They contain at least one carbon atom and heteroatom."}],"molecular_framework":"Aromatic heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["cyclic peptide (CHEBI:23449)","lipopolysaccharide (CHEBI:16412)","lipid (CHEBI:18059)","glycoside (CHEBI:24400)","azamacrocycle (CHEBI:52898)","disaccharide (CHEBI:36233)","N-glycosyl compound (CHEBI:21731)","organonitrogen compound (CHEBI:35352)","organooxygen compound (CHEBI:36963)","benzenes (CHEBI:22712)","aromatic ether (CHEBI:35618)","fatty acid ester (CHEBI:35748)","oxanes (CHEBI:46942)","imidazolines (CHEBI:53095)","carboxylic ester (CHEBI:33308)","carboxamide (CHEBI:37622)","guanidines (CHEBI:24436)","secondary alcohol (CHEBI:35681)","lactam (CHEBI:24995)","polyol (CHEBI:26191)","dipolar compound (CHEBI:51151)","oxacycle (CHEBI:38104)","acetal (CHEBI:59769)","carbonyl compound (CHEBI:36586)","organonitrogen heterocyclic compound (CHEBI:38101)","primary alcohol (CHEBI:15734)","organic oxide (CHEBI:25701)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organic molecule (CHEBI:72695)","oligopeptide (CHEBI:25676)","chemical entity (CHEBI:24431)","amino acid (CHEBI:33709)","peptide (CHEBI:16670)","oxygen molecular entity (CHEBI:25806)","carbohydrates and carbohydrate derivatives (CHEBI:78616)","benzenoid aromatic compound (CHEBI:33836)","organic heterocyclic compound (CHEBI:24532)","amide (CHEBI:32988)","nitrogen molecular entity (CHEBI:51143)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","ether (CHEBI:25698)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Saccharolipids (SL)","Fatty esters (FA07)","Fatty Acyls (FA)"]},"npclassifier":{"isglycoside":true,"class_results":["Cyclic peptides"],"pathway_results":["Amino acids and Peptides"],"superclass_results":["Oligopeptides"]}}