{"id":20586,"npaid":"NPA020586","original_name":"Esperamicin A2c","mol_formula":"C57H76N4O22S4","mol_weight":"1297.5090","exact_mass":"1296.3834","inchikey":"HPRFQGMNEDASPB-NXRLQSARSA-N","smiles":"C[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)OC2C#C/C=C\\C#CC\\3(C(C(=O)C(=C2/C3=C/CSSSC)NC(=O)OC)O[C@H]4C[C@@H]([C@@H]([C@@H](O4)C)OC(=O)C5=CC(=C(C=C5NC(=O)C(=C)OC)OC)OC)O)O)O[C@H]6C[C@@H]([C@H](CO6)NC)OC)O)NO[C@@H]7C[C@H]([C@H]([C@@H](O7)C)SC)O","cluster_id":2157,"node_id":1720,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C57H76N4O22S4/c1-27-45(61-83-43-24-36(63)51(84-11)29(3)77-43)47(64)50(80-41-25-38(71-7)34(58-5)26-75-41)55(78-27)79-37-17-15-13-14-16-19-57(69)32(18-20-86-87-85-12)44(37)46(60-56(68)74-10)48(65)52(57)81-42-23-35(62)49(28(2)76-42)82-54(67)31-21-39(72-8)40(73-9)22-33(31)59-53(66)30(4)70-6/h13-14,18,21-22,27-29,34-38,41-43,45,47,49-52,55,58,61-64,69H,4,20,23-26H2,1-3,5-12H3,(H,59,66)(H,60,68)/b14-13-,32-18-/t27-,28-,29-,34-,35-,36+,37?,38-,41-,42-,43+,45-,47+,49+,50-,51-,52?,55+,57?/m0/s1","m_plus_h":"1297.3907","m_plus_na":"1319.3726","origin_reference":{"doi":"10.7164/antibiotics.48.1497","pmid":8557609,"authors":"Lam KS; Veitch JA; Golik J; Rose WC; Doyle TW; Forenza S","title":"Production and Isolation of Two Novel Esperamicins in a Chemically Defined Medium","journal":"Journal of Antibiotics","year":1995,"volume":"48","issue":"12","pages":"1497-1501"},"origin_organism":{"id":5855,"type":"Bacterium","genus":"Actinomadura","species":"verrucosospora ATCC 39334","taxon":{"id":217,"name":"Actinomadura","rank":"genus","taxon_db":"lpsn","external_id":"517407","ncbi_id":1988,"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":205,"name":"Streptosporangiales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":85012},{"id":215,"name":"Thermomonosporaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":2012}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.7164/antibiotics.48.1497","structure_smiles":"C[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)OC2C#C/C=C\\C#CC\\3(C(C(=O)C(=C2/C3=C/CSSSC)NC(=O)OC)O[C@H]4C[C@@H]([C@@H]([C@@H](O4)C)OC(=O)C5=CC(=C(C=C5NC(=O)C(=C)OC)OC)OC)O)O)O[C@H]6C[C@@H]([C@H](CO6)NC)OC)O)NO[C@@H]7C[C@H]([C@H]([C@@H](O7)C)SC)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0023052"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000323","name":"Organooxygen compounds","chemont_id":"CHEMONTID:0000323","description":"Organic compounds containing a bond between a carbon atom and an oxygen atom."},"smiles":"[H]\\C(CSSSC)=C1/C2=C(N=C(O)OC)C(=O)C([H])(O[C@@]3([H])C[C@]([H])(O)[C@]([H])(OC(=O)C4=CC(OC)=C(OC)C=C4N=C(O)C(=C)OC)[C@]([H])(C)O3)C1(O)C#C\\C([H])=C([H])/C#CC2([H])O[C@@]1([H])O[C@@]([H])(C)[C@]([H])(NO[C@]2([H])C[C@@]([H])(O)[C@@]([H])(SC)[C@]([H])(C)O2)[C@@]([H])(O)[C@]1([H])O[C@@]1([H])C[C@]([H])(OC)[C@]([H])(CO1)NC","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=HPRFQGMNEDASPB-NXRLQSARSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000011","name":"Carbohydrates and carbohydrate conjugates","chemont_id":"CHEMONTID:0000011","description":"Monosaccharides, disaccharides, oligosaccharides, polysaccharides, and their derivatives."},"ancestors":["Acetals","Alcohols and polyols","Alkyl aryl ethers","Alpha,beta-unsaturated carbonyl compounds","Alpha,beta-unsaturated ketones","Amines","Amino acids and derivatives","Amino acids, peptides, and analogues","Aniline and substituted anilines","Anisoles","Benzene and substituted derivatives","Benzenoids","Benzoic acid esters","Benzoic acids and derivatives","Benzoyl derivatives","Carbohydrates and carbohydrate conjugates","Carbonyl compounds","Carboximidic acids","Carboximidic acids and derivatives","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Cyclic ketones","Cyclohexenones","Dialkyl ethers","Dialkylamines","Dialkylthioethers","Dimethoxybenzenes","Ethers","Glycosyl compounds","Hydrocarbon derivatives","Ketones","M-methoxybenzoic acids and derivatives","Methoxyanilines","Methoxybenzenes","Methoxybenzoic acids and derivatives","Monocarboxylic acids and derivatives","Monosaccharides","N-organohydroxylamines","O-glycosyl compounds","Organic 1,3-dipolar compounds","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organic trisulfides","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Organosulfur compounds","Oxacyclic compounds","Oxanes","P-methoxybenzoic acids and derivatives","Phenol ethers","Phenoxy compounds","Propargyl-type 1,3-dipolar organic compounds","Secondary alcohols","Secondary amines","Sulfenyl compounds","Tertiary alcohols","Thioethers","Ynones"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004603","name":"Organic oxygen compounds","chemont_id":"CHEMONTID:0004603","description":"Organic compounds that contain one or more oxygen atoms."},"description":"This compound belongs to the class of organic compounds known as o-glycosyl compounds. 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