{"id":12024,"npaid":"NPA012024","original_name":"Gavibamycin B1","mol_formula":"C60H88O32","mol_weight":"1321.3320","exact_mass":"1320.5259","inchikey":"YJCNDANWTDOYRD-UHFFFAOYSA-N","smiles":"CC1C(C(CC(O1)OC2C(OC3(CC2O)OC4C(OC(CC4(O3)C)OC5C(C(OC(C5OC)C)OC6C(OC(C(C6O)OC)OC7C(C8C(CO7)OC9(O8)C1C(C(C(O9)C)(C(=O)C)O)OCO1)OC(=O)C(C)C)COC)O)C)C)O)OC(=O)C1=C(C=C(C=C1C)O)O","cluster_id":176,"node_id":164,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C60H88O32/c1-22(2)52(68)84-48-45-35(89-60(90-45)51-50(75-21-76-51)59(70,28(8)61)29(9)88-60)20-74-55(48)86-56-47(73-13)39(66)44(34(80-56)19-71-11)85-54-40(67)46(43(72-12)25(5)79-54)82-37-18-57(10)49(27(7)78-37)91-58(92-57)17-33(65)42(26(6)87-58)81-36-16-32(64)41(24(4)77-36)83-53(69)38-23(3)14-30(62)15-31(38)63/h14-15,22,24-27,29,32-37,39-51,54-56,62-67,70H,16-21H2,1-13H3","m_plus_h":"1321.5332","m_plus_na":"1343.5151","origin_reference":{"doi":"10.1016/S1074-5521(01)00040-0","pmid":11410376,"authors":"Weitnauer, G; Mühlenweg, A; Trefzer, A; Hoffmeister, D; Süssmuth, R d; Jung, G; Welzel, K; Vente, A; Girreser, U; Bechthold, A","title":"Biosynthesis of the orthosomycin antibiotic avilamycin A: deductions from the molecular analysis of the avi biosynthetic gene cluster of Streptomyces viridochromogenes Tü57 and production of new antibiotics","journal":"Chemistry & Biology","year":2001,"volume":"8","issue":"6","pages":"569-581"},"origin_organism":{"id":2559,"type":"Bacterium","genus":"Streptomyces","species":"viridochromogenes T√º57","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":"10.1016/S1074-5521(01)00040-0","structure_smiles":"CC1C(C(CC(O1)OC2C(OC3(CC2O)OC4C(OC(CC4(O3)C)OC5C(C(OC(C5OC)C)OC6C(OC(C(C6O)OC)OC7C(C8C(CO7)OC9(O8)C1C(C(C(O9)C)(C(=O)C)O)OCO1)OC(=O)C(C)C)COC)O)C)C)O)OC(=O)C1=C(C=C(C=C1C)O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0003695"}],"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":"COCC1OC(OC2OCC3OC4(OC3C2OC(=O)C(C)C)OC(C)C(O)(C2OCOC42)C(C)=O)C(OC)C(O)C1OC1OC(C)C(OC)C(OC2CC3(C)OC4(CC(O)C(OC5CC(O)C(OC(=O)c6c(C)cc(O)cc6O)C(C)O5)C(C)O4)OC3C(C)O2)C1O","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=YJCNDANWTDOYRD-UHFFFAOYSA-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":["1,3-dioxolanes","1-hydroxy-2-unsubstituted benzenoids","1-hydroxy-4-unsubstituted benzenoids","Acetals","Alcohols and polyols","Alpha-hydroxy ketones","Benzene and substituted derivatives","Benzenediols","Benzenoids","Benzoic acid esters","Benzoic acids and derivatives","Benzoyl derivatives","Carbohydrates and carbohydrate conjugates","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acid orthoesters","Carboxylic acids and derivatives","Chemical entities","Cresols","Dialkyl ethers","Dicarboxylic acids and derivatives","Dioxolanes","Dioxolopyrans","Ethers","Glycosyl compounds","Hydrocarbon derivatives","Hydroxybenzoic acid derivatives","Ketones","Meta cresols","O-glycosyl compounds","Oligosaccharides","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Ortho esters","Orthocarboxylic acid derivatives","Oxacyclic compounds","Oxanes","Phenols","Resorcinols","Salicylic acid and derivatives","Secondary alcohols","Tertiary alcohols","Toluenes","Vinylogous acids","o-Hydroxybenzoic acid esters","p-Hydroxybenzoic acid alkyl esters","p-Hydroxybenzoic acid esters"],"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 oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.","substituents":["Oligosaccharide","P-hydroxybenzoic acid alkyl ester","P-hydroxybenzoic acid ester","O-hydroxybenzoic acid ester","Glycosyl compound","Dihydroxybenzoic acid","O-glycosyl compound","Benzoate ester","Salicylic acid or derivatives","Benzoic acid or derivatives","Dioxolopyran","Benzoyl","M-cresol","Resorcinol","1-hydroxy-4-unsubstituted benzenoid","1-hydroxy-2-unsubstituted benzenoid","Carboxylic acid orthoester","Toluene","Ortho ester","Phenol","Benzenoid","Monocyclic benzene moiety","Oxane","Dicarboxylic acid or derivatives","Alpha-hydroxy ketone","Vinylogous acid","Tertiary alcohol","Meta-dioxolane","Ketone","Secondary alcohol","Orthocarboxylic acid derivative","Carboxylic acid ester","Organoheterocyclic compound","Oxacycle","Ether","Dialkyl ether","Acetal","Carboxylic acid derivative","Alcohol","Hydrocarbon derivative","Organic oxide","Carbonyl 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4-position."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001091","name":"Toluenes","chemont_id":"CHEMONTID:0001091","description":"Compounds containing a benzene ring which bears a methane group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002926","name":"Ortho esters","chemont_id":"CHEMONTID:0002926","description":"Compounds having the general structure RC(OR')3 ( R' not H), or the structure C(OR')4 ( R' not H)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004646","name":"1-hydroxy-2-unsubstituted benzenoids","chemont_id":"CHEMONTID:0004646","description":"Phenols that a unsubstituted at the 2-position."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000346","name":"Dicarboxylic acids and derivatives","chemont_id":"CHEMONTID:0000346","description":"Organic compounds containing exactly two carboxylic acid groups."},{"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/C0001316","name":"1,3-dioxolanes","chemont_id":"CHEMONTID:0001316","description":"Organic compounds containing 1,3-dioxolane, an aliphatic five-member ring with two oxygen atoms in ring positions 1 and 3."},{"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/C0002912","name":"Alpha-hydroxy ketones","chemont_id":"CHEMONTID:0002912","description":"Organic compounds containing a carboxylic acid, and an amine group attached to the alpha carbon atom, relative to the C=O group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003889","name":"Vinylogous 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They contain at least one carbon atom and heteroatom."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["benzoate ester (CHEBI:36054)","glycoside (CHEBI:24400)","carbonyl compound (CHEBI:36586)","benzenes (CHEBI:22712)","oxacycle (CHEBI:38104)","organic heterobicyclic compound (CHEBI:27171)","resorcinols (CHEBI:33572)","hydroxytoluene (CHEBI:24751)","ortho ester (CHEBI:71989)","phenols (CHEBI:33853)","toluenes (CHEBI:27024)","dicarboxylic acid (CHEBI:35692)","oxanes (CHEBI:46942)","dioxolane (CHEBI:39430)","tertiary alcohol (CHEBI:26878)","ketone (CHEBI:17087)","enone (CHEBI:51689)","enol (CHEBI:33823)","secondary alcohol (CHEBI:35681)","carboxylic ester (CHEBI:33308)","acetal (CHEBI:59769)","ether (CHEBI:25698)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","oligosaccharide (CHEBI:50699)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","carbohydrates and carbohydrate derivatives (CHEBI:78616)","hydroxybenzoic acid (CHEBI:24676)","organic heterocyclic compound (CHEBI:24532)","benzenediols (CHEBI:33570)","methoxybenzene (CHEBI:51683)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Dicarboxylic acids (FA0117)"]},"npclassifier":{"isglycoside":true,"class_results":["Avilamycins and derivatives"],"pathway_results":["Carbohydrates"],"superclass_results":["Saccharides"]}}