{"id":21344,"npaid":"NPA021344","original_name":"U-77,802","mol_formula":"C34H48N2O17S2","mol_weight":"820.8890","exact_mass":"820.2394","inchikey":"NDTVBSYQVXVGSK-FDLZIUOSSA-N","smiles":"CC[C@@H](C)C(=O)O[C@@H](C)[C@]1([C@@H](O[C@@H](C[C@@H]1OC)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)C3C(SC(=S)N3)C)COC(=O)C)[C@@]4(CC(=O)C(=N)C(=C4O)C(=O)O)O)O)C)O","cluster_id":6526,"node_id":4516,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C34H48N2O17S2/c1-8-12(2)30(43)50-15(5)34(46)14(4)49-20(9-19(34)47-7)52-26-24(39)28(33(45)10-17(38)22(35)21(27(33)40)29(41)42)51-18(11-48-16(6)37)25(26)53-31(44)23-13(3)55-32(54)36-23/h12-15,18-20,23-26,28,35,39-40,45-46H,8-11H2,1-7H3,(H,36,54)(H,41,42)/t12-,13?,14+,15+,18-,19+,20-,23?,24-,25-,26-,28-,33+,34+/m1/s1","m_plus_h":"821.2467","m_plus_na":"843.2286","origin_reference":{"doi":"10.7164/antibiotics.41.1316","pmid":3192491,"authors":"Argoudelis AD; Baczynskyj L; Mizsak SA; Shilliday FB","title":"O-DEMETHYLPAULOMYCINS A AND B, U-77, 802 AND U-77, 803, PAULOMENOLS A AND B, NEW METABOLITES PRODUCED BY STREPTOMYCES PAULUS","journal":"Journal of Antibiotics","year":1988,"volume":"41","issue":"10","pages":"1316-1330"},"origin_organism":{"id":6047,"type":"Bacterium","genus":"Streptomyces","species":"paulus strain 273","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":"10.7164/antibiotics.41.1316","structure_smiles":"CC[C@@H](C)C(=O)O[C@@H](C)[C@]1([C@@H](O[C@@H](C[C@@H]1OC)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)C3C(SC(=S)N3)C)COC(=O)C)[C@@]4(CC(=O)C(=N)C(=C4O)C(=O)O)O)O)C)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0020973"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000265","name":"Carboxylic 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These are carboxylic acids containing exactly four carboxyl groups.","substituents":["Tetracarboxylic acid or derivatives","Alpha-amino acid ester","O-glycosyl compound","Glycosyl compound","Disaccharide","C-glycosyl compound","Alpha-amino acid or derivatives","Cyclohexenone","Fatty acid ester","Fatty acyl","Oxane","Vinylogous acid","Meta-thiazoline","Tertiary alcohol","Cyclic ketone","Secondary alcohol","Ketone","Ketimine","Carboxylic acid ester","Oxacycle","Azacycle","Organoheterocyclic compound","Organic 1,3-dipolar compound","Propargyl-type 1,3-dipolar organic compound","Ether","Enol","Dialkyl ether","Carboxylic acid","Acetal","Organic nitrogen compound","Organic oxygen compound","Organopnictogen compound","Organic oxide","Hydrocarbon derivative","Organosulfur compound","Organooxygen compound","Organonitrogen compound","Imine","Carbonyl group","Alcohol","Aliphatic heteromonocyclic 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carbohydrate units."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002204","name":"C-glycosyl compounds","chemont_id":"CHEMONTID:0002204","description":"Glycoside in which a sugar group is bonded through one carbon to another group via a C-glycosidic bond."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000324","name":"Fatty acid esters","chemont_id":"CHEMONTID:0000324","description":"Carboxylic ester derivatives of a fatty acid."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004325","name":"Cyclohexenones","chemont_id":"CHEMONTID:0004325","description":"Compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond."},{"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/C0003889","name":"Vinylogous acids","chemont_id":"CHEMONTID:0003889","description":"Organic compounds containing a hydroxyl group, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000229","name":"Thiazolines","chemont_id":"CHEMONTID:0000229","description":"Heterocyclic compounds containing a five-member unsaturated aliphatic ring with one nitrogen atom, one sulfur atom, three 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/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/C0001673","name":"Ketimines","chemont_id":"CHEMONTID:0001673","description":"Organic compounds bearing the ketimine functional group, with the general structure R2C=NR' ( R is not a hydrogen )."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001238","name":"Carboxylic acid esters","chemont_id":"CHEMONTID:0001238","description":"Carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester 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/C0004140","name":"Oxacyclic 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Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001167","name":"Dialkyl ethers","chemont_id":"CHEMONTID:0001167","description":"Organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups."},{"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/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/C0001656","name":"Acetals","chemont_id":"CHEMONTID:0001656","description":"Compounds having the structure R2C(OR')2 ( R' not Hydrogen) and thus diethers of geminal diols. 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/C0000004","name":"Organosulfur compounds","chemont_id":"CHEMONTID:0000004","description":"Organic compounds containing a carbon-sulfur bond."},{"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":"Aliphatic heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["alpha-amino acid ester (CHEBI:46874)","glycoside (CHEBI:24400)","disaccharide (CHEBI:36233)","C-glycosyl compound (CHEBI:20857)","fatty acid ester (CHEBI:35748)","cyclohexenones (CHEBI:48953)","oxanes (CHEBI:46942)","enone (CHEBI:51689)","enol (CHEBI:33823)","thiazoles (CHEBI:48901)","tertiary alcohol (CHEBI:26878)","secondary alcohol (CHEBI:35681)","ketimine (CHEBI:33272)","carboxylic ester (CHEBI:33308)","dipolar compound (CHEBI:51151)","oxacycle (CHEBI:38104)","ether (CHEBI:25698)","carboxylic acid (CHEBI:33575)","carboxylic acid anion (CHEBI:29067)","organonitrogen heterocyclic compound (CHEBI:38101)","acetal (CHEBI:59769)","organosulfur compound (CHEBI:33261)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","organooxygen compound (CHEBI:36963)","chemical entity (CHEBI:24431)","amino acid (CHEBI:33709)","peptide (CHEBI:16670)","organonitrogen compound (CHEBI:35352)","oxygen molecular entity (CHEBI:25806)","carbohydrates and carbohydrate derivatives (CHEBI:78616)","lipid (CHEBI:18059)","carbonyl compound (CHEBI:36586)","ketone (CHEBI:17087)","cyclic ketone (CHEBI:3992)","organic heterocyclic compound (CHEBI:24532)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","nitrogen molecular entity (CHEBI:51143)","imine (CHEBI:24783)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Fatty esters (FA07)","Fatty Acyls (FA)"]},"npclassifier":{"isglycoside":true,"class_results":["Paulomycins and derivatives"],"pathway_results":["Carbohydrates"],"superclass_results":["Saccharides"]}}