{"id":20601,"npaid":"NPA020601","original_name":"Quinolidomicin A1","mol_formula":"C83H132O23S","mol_weight":"1530.0130","exact_mass":"1528.8880","inchikey":"ICRSVVBHIOAZHM-ORLNCPKUSA-N","smiles":"C[C@H]1CCCC[C@@H](C[C@@H](C[C@@H](OC(=O)C[C@]2(C[C@@H]([C@@H]([C@H](O2)[C@H]([C@@H]([C@H](/C=C\\C=C(\\[C@H]([C@@H]([C@@H](C[C@H]([C@H](CC[C@@H](C[C@H](C[C@@H](/C=C/C=C\\C[C@H](CC(=O)C[C@H](/C=C/C=C\\C=C/C[C@@H](C[C@@H](CC1)O)O)O)O)O)O)O)C)O)O)C)O)/C)C)O)C)C)O)O)/C=C/C=C/[C@H](C)CC[C@H](C3=C(C(=O)C=C(C3=O)O)SC)OC)O)O","cluster_id":6474,"node_id":4477,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C83H132O23S/c1-51-24-19-21-32-63(88)44-68(93)46-69(33-22-20-25-52(2)35-39-75(104-9)77-80(102)72(96)48-73(97)82(77)107-10)105-76(99)50-83(103)49-74(98)57(7)81(106-83)58(8)79(101)55(5)27-23-26-54(4)78(100)56(6)71(95)47-70(94)53(3)36-38-65(90)45-67(92)43-62(87)31-18-14-17-30-61(86)42-66(91)41-60(85)29-16-13-11-12-15-28-59(84)40-64(89)37-34-51/h11-18,20,22-23,25-27,29,31,33,48,51-53,55-65,67-71,74-75,78-79,81,84-90,92-96,98,100-101,103H,19,21,24,28,30,32,34-47,49-50H2,1-10H3/b13-11-,15-12-,17-14-,25-20+,27-23-,29-16+,31-18+,33-22+,54-26+/t51-,52-,53-,55-,56+,57-,58-,59-,60-,61+,62+,63-,64+,65-,67-,68-,69-,70+,71+,74-,75+,78+,79+,81-,83+/m0/s1","m_plus_h":"1529.8953","m_plus_na":"1551.8772","origin_reference":{"doi":"10.7164/antibiotics.46.1563","pmid":8244884,"authors":"Hayakawa Y; Matsuoka M; Shin-ya K; Seto H","title":"Quinolidomicins A1, A2 and B1, novel 60-membered macrolide antibiotics. II. Structure elucidation.","journal":"Journal of Antibiotics","year":1993,"volume":"46","issue":"10","pages":"1563-1569"},"origin_organism":{"id":1810,"type":"Bacterium","genus":"Micromonospora","species":"sp. JY16","taxon":{"id":253,"name":"Micromonospora","rank":"genus","taxon_db":"lpsn","external_id":"516092","ncbi_id":1873,"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":246,"name":"Micromonosporales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":85008},{"id":247,"name":"Micromonosporaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":28056}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.7164/antibiotics.46.1563","structure_smiles":"C[C@H]1CCCC[C@@H](C[C@@H](C[C@@H](OC(=O)C[C@]2(C[C@@H]([C@@H]([C@H](O2)[C@H]([C@@H]([C@H](/C=C\\C=C(\\[C@H]([C@@H]([C@@H](C[C@H]([C@H](CC[C@@H](C[C@H](C[C@@H](/C=C/C=C\\C[C@H](CC(=O)C[C@H](/C=C/C=C\\C=C/C[C@@H](C[C@@H](CC1)O)O)O)O)O)O)O)C)O)O)C)O)/C)C)O)C)C)O)O)/C=C/C=C/[C@H](C)CC[C@H](C3=C(C(=O)C=C(C3=O)O)SC)OC)O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0002520"},{"external_db_name":"npmrd","external_db_code":"NP0022821"}],"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(\\C(\\[H])=C(/[H])[C@@]1([H])C[C@@]([H])(O)C[C@@]([H])(O)CCCC[C@]([H])(C)CC[C@@]([H])(O)C[C@@]([H])(O)C\\C([H])=C(\\[H])/C(/[H])=C(/[H])\\C(\\[H])=C([H])\\[C@]([H])(O)CC(=O)C[C@]([H])(O)C\\C([H])=C(\\[H])/C(/[H])=C([H])/[C@@]([H])(O)C[C@]([H])(O)C[C@@]([H])(O)CC[C@]([H])(C)[C@]([H])(O)C[C@@]([H])(O)[C@@]([H])(C)[C@]([H])(O)\\C(C)=C(/[H])\\C(\\[H])=C([H])/[C@]([H])(C)[C@@]([H])(O)[C@]([H])(C)[C@@]2([H])O[C@](O)(C[C@]([H])(O)[C@]2([H])C)CC(=O)O1)=C(\\[H])[C@]([H])(C)CC[C@@]([H])(OC)C1=C(SC)C(=O)C=C(O)C1=O","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=ICRSVVBHIOAZHM-ORLNCPKUSA-N","subclass":{"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."},"ancestors":["Alcohols and polyols","Benzoquinones","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Cyclic ketones","Dialkyl ethers","Enols","Ethers","Hemiacetals","Hydrocarbon derivatives","Ketones","Lactones","Monocarboxylic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Organosulfur compounds","Oxacyclic compounds","Oxanes","P-benzoquinones","Polyols","Quinones","Secondary alcohols","Sulfenyl compounds","Thioenol ethers","Thioethers","Vinylogous acids","Vinylogous thioesters"],"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 p-benzoquinones. 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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/C0003487","name":"Cyclic ketones","chemont_id":"CHEMONTID:0003487","description":"Organic compounds containing a ketone that is conjugated to a cyclic moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002495","name":"Quinones","chemont_id":"CHEMONTID:0002495","description":"Compounds having a fully conjugated cyclic dione structure, such as that of benzoquinones, derived from aromatic compounds by conversion of an even number of number of -CH= groups into -C(=O)- groups with any necessary rearrangement of double bonds (polycyclic and heterocyclic analogues are included)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002384","name":"Benzoquinones","chemont_id":"CHEMONTID:0002384","description":"Organic compounds containing a benzene ring that carries two ketone group at the 1- and 4-positions (cyclohexa-2,5-diene-1,4-dione)."}],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004020","name":"Vinylogous thioesters","chemont_id":"CHEMONTID:0004020","description":"Organic compounds containing a thioester group, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety."},{"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/C0002352","name":"Thioenol ethers","chemont_id":"CHEMONTID:0002352","description":"Compounds containing the enol ether functional group, with the formula R3SCR2=CR1."},{"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/C0000050","name":"Lactones","chemont_id":"CHEMONTID:0000050","description":"Cyclic esters of hydroxy carboxylic acids, containing a 1-oxacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001092","name":"Hemiacetals","chemont_id":"CHEMONTID:0001092","description":"Compounds comprising the hemiacetal functional group, with the general formula R2C(OH)OR' ( R' not 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/C0003260","name":"Sulfenyl compounds","chemont_id":"CHEMONTID:0003260","description":"Organosulfur compounds a sulfenyl group with the general formula RS (R = organyl)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002286","name":"Polyols","chemont_id":"CHEMONTID:0002286","description":"Organic compounds containing more than one hydroxyl groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004140","name":"Oxacyclic compounds","chemont_id":"CHEMONTID:0004140","description":"Organic compounds containing an heterocycle with at least one oxygen atom linked to a ring carbon."},{"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/C0000132","name":"Enols","chemont_id":"CHEMONTID:0000132","description":"Compounds containing the enol functional group, with the structure HO(R)C=CR'. 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/C0003940","name":"Organic oxides","chemont_id":"CHEMONTID:0003940","description":"Organic compounds containing an oxide group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004150","name":"Hydrocarbon derivatives","chemont_id":"CHEMONTID:0004150","description":"Derivatives of hydrocarbons obtained by substituting one or more carbon atoms by an heteroatom. They contain at least one carbon atom and heteroatom."}],"molecular_framework":"Aliphatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["organosulfur compound (CHEBI:33261)","oxanes (CHEBI:46942)","enone (CHEBI:51689)","enol (CHEBI:33823)","organic sulfide (CHEBI:16385)","secondary alcohol (CHEBI:35681)","lactone (CHEBI:25000)","hemiacetal (CHEBI:5653)","carboxylic ester (CHEBI:33308)","polyol (CHEBI:26191)","oxacycle (CHEBI:38104)","carbonyl compound (CHEBI:36586)","ether (CHEBI:25698)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","p-quinone (CHEBI:25830)","benzoquinones (CHEBI:22729)","chemical entity (CHEBI:24431)","organooxygen compound (CHEBI:36963)","organic heterocyclic compound (CHEBI:24532)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","ketone (CHEBI:17087)","cyclic ketone (CHEBI:3992)","quinone (CHEBI:36141)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":true,"class_results":["Polyene macrolides"],"pathway_results":["Polyketides"],"superclass_results":["Macrolides"]}}