{"id":26459,"npaid":"NPA026459","original_name":"Desertomycin G","mol_formula":"C62H109NO21","mol_weight":"1204.5400","exact_mass":"1203.7492","inchikey":"MCROUBPJZPOSSF-KNZUXZTQSA-N","smiles":"CC1=CC=CC(C)C(O)C(C)C(O)CCC=CC(C)C(O)C=CC(C)C(O)C(C)=CC(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)C(O)C(C)C(O)CC(O)CC(O)C(C)C(O)C(C)C(O)CC(O)CC(O)C=CCC(C(C)C(O)CCCN)OC1=O","cluster_id":832,"node_id":572,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C62H109NO21/c1-32-16-11-12-20-47(70)38(7)55(75)33(2)17-13-18-35(4)61(81)82-51(37(6)46(69)21-15-25-63)22-14-19-42(65)27-43(66)28-48(71)39(8)56(76)40(9)49(72)29-44(67)30-50(73)41(10)57(77)52(26-36(5)54(74)34(3)23-24-45(32)68)83-62-60(80)59(79)58(78)53(31-64)84-62/h11,13-14,16-19,23-24,26,32-34,37-60,62,64-80H,12,15,20-22,25,27-31,63H2,1-10H3/t32?,33?,34?,37?,38?,39?,40?,41?,42?,43?,44?,45?,46?,47?,48?,49?,50?,51?,52?,53-,54?,55?,56?,57?,58-,59+,60+,62+/m1/s1","m_plus_h":"1204.7565","m_plus_na":"1226.7384","origin_reference":{"doi":"10.3390/md17020114","pmid":30759848,"authors":"Braña, Alfredo F.; Sarmiento-Vizcaíno, Aida; Salmón, Marina; Blanco, Gloria; Pérez-Victoria, Ignacio; Martín, Jesús; Reyes, Fernando; Otero, Luis; Palacios-Gutiérrez, Juan José; Fernández, Jonathan; Mohamedi, Yamina; Fontanil, Tania; Cal, Santiago; García, Luis A.","title":"Desertomycin G, a new antibiotic with activity against mycobacterium tuberculosis and human breast tumor cell lines produced by streptomyces althioticus MSM3, isolated from the cantabrian sea intertidal macroalgae ulva sp.","journal":"Marine Drugs","year":2019,"volume":"17","issue":"2","pages":null},"origin_organism":{"id":9525,"type":"Bacterium","genus":"Streptomyces","species":"althioticus MSM3","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":"10.3390/md17020114","structure_smiles":"CC1=CC=CC(C)C(O)C(C)C(O)CCC=CC(C)C(O)C=CC(C)C(O)C(C)=CC(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)C(O)C(C)C(O)CC(O)CC(O)C(C)C(O)C(C)C(O)CC(O)CC(O)C=CCC(C(C)C(O)CCCN)OC1=O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0002523"},{"external_db_name":"npmrd","external_db_code":"NP0019230"},{"external_db_name":"npmrd","external_db_code":"NP0322831"}],"classyfire":{"class":{"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."},"smiles":"CC(C(O)CCCN)C1CC=CC(O)CC(O)CC(O)C(C)C(O)C(C)C(O)CC(O)CC(O)C(C)C(O)C(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)C=C(C)C(O)C(C)C=CC(O)C(C)C=CCCC(O)C(C)C(O)C(C)C=CC=C(C)C(=O)O1","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=MCROUBPJZPOSSF-KNZUXZTQSA-N","subclass":null,"ancestors":["Acetals","Alcohols and polyols","Alpha,beta-unsaturated carboxylic esters","Amines","Amino acids and derivatives","Amino acids, peptides, and analogues","Carbohydrates and carbohydrate conjugates","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Enoate esters","Ethers","Glycosyl compounds","Hexoses","Hydrocarbon derivatives","Lactones","Macrolides and analogues","Monoalkylamines","Monocarboxylic acids and derivatives","Monosaccharides","O-glycosyl 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","Phenylpropanoids and polyketides","Polyols","Primary alcohols","Primary amines","Secondary alcohols"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000261","name":"Phenylpropanoids and polyketides","chemont_id":"CHEMONTID:0000261","description":"Organic compounds that are synthesized either from the amino acid phenylalanine (phenylpropanoids) or the decarboxylative condensation of malonyl-CoA (polyketides). 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Originally, the term was confined to derivatives of aldehydes (one R = H), but it now applies equally to derivatives of ketones (neither R = H ). Mixed acetals have different R' groups."},{"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/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."},{"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."}],"molecular_framework":"Aliphatic heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["hexose (CHEBI:18133)","glycoside (CHEBI:24400)","oxanes (CHEBI:46942)","enoate ester (CHEBI:51702)","secondary alcohol (CHEBI:35681)","lactone (CHEBI:25000)","organonitrogen compound (CHEBI:35352)","organooxygen compound (CHEBI:36963)","polyol (CHEBI:26191)","oxacycle (CHEBI:38104)","carbonyl compound (CHEBI:36586)","acetal (CHEBI:59769)","primary alcohol (CHEBI:15734)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organic oxide (CHEBI:25701)","alkylamine (CHEBI:13759)","organic molecule (CHEBI:72695)","macrolide (CHEBI:25106)","chemical entity (CHEBI:24431)","oxygen molecular entity (CHEBI:25806)","carbohydrates and carbohydrate derivatives (CHEBI:78616)","monosaccharide (CHEBI:35381)","organic heterocyclic compound (CHEBI:24532)","carboxylic ester (CHEBI:33308)","alpha,beta-unsaturated carboxylic ester (CHEBI:51737)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","amino acid (CHEBI:33709)","peptide (CHEBI:16670)","ether (CHEBI:25698)","nitrogen molecular entity (CHEBI:51143)","amine (CHEBI:32952)","primary amine (CHEBI:32877)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Macrolides and lactone polyketides (PK04)"]},"npclassifier":{"isglycoside":true,"class_results":["Oligomycins"],"pathway_results":["Polyketides"],"superclass_results":["Macrolides"]}}