{"id":18490,"npaid":"NPA018490","original_name":"Gavibamycin A3","mol_formula":"C60H88Cl2O32","mol_weight":"1392.2380","exact_mass":"1390.4636","inchikey":"WWSKIAYQZBVDBA-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(C)O)O)OCO1)OC(=O)C(C)C)COC)O)C)C)O)OC(=O)C1=C(C(=C(C(=C1O)Cl)O)Cl)C","cluster_id":176,"node_id":164,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C60H88Cl2O32/c1-20(2)52(70)86-48-45-31(91-60(92-45)51-50(77-19-78-51)59(72,26(8)63)27(9)90-60)18-76-55(48)88-56-47(75-13)39(68)44(30(82-56)17-73-11)87-54-40(69)46(43(74-12)23(5)81-54)84-33-16-57(10)49(25(7)80-33)93-58(94-57)15-29(65)42(24(6)89-58)83-32-14-28(64)41(22(4)79-32)85-53(71)34-21(3)35(61)38(67)36(62)37(34)66/h20,22-33,39-51,54-56,63-69,72H,14-19H2,1-13H3","m_plus_h":"1391.4709","m_plus_na":"1413.4528","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(C)O)O)OCO1)OC(=O)C(C)C)COC)O)C)C)O)OC(=O)C1=C(C(=C(C(=C1O)Cl)O)Cl)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0003694"}],"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)(C(C)O)C2OCOC42)C(OC)C(O)C1OC1OC(C)C(OC)C(OC2CC3(C)OC4(CC(O)C(OC5CC(O)C(OC(=O)c6c(C)c(Cl)c(O)c(Cl)c6O)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=WWSKIAYQZBVDBA-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","3-halobenzoic acids and derivatives","Acetals","Alcohols and polyols","Aryl chlorides","Aryl halides","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","Chlorobenzenes","Chlorophenols","Cresols","Dialkyl ethers","Dicarboxylic acids and derivatives","Dichlorobenzenes","Dioxolanes","Dioxolopyrans","Ethers","Glycosyl compounds","Halobenzenes","Halobenzoic acids and derivatives","Halophenols","Hydrocarbon derivatives","Hydroxybenzoic acid derivatives","Meta cresols","O-chlorophenols","O-glycosyl compounds","Oligosaccharides","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organochlorides","Organohalogen compounds","Organoheterocyclic compounds","Organooxygen compounds","Ortho esters","Orthocarboxylic acid derivatives","Oxacyclic compounds","Oxanes","P-chlorophenols","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. 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ortho-substituted with a hydroxy group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002207","name":"O-glycosyl compounds","chemont_id":"CHEMONTID:0002207","description":"Glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003099","name":"3-halobenzoic acids and derivatives","chemont_id":"CHEMONTID:0003099","description":"Benzoic acids or derivatives carrying a halogen atom at the 3-position of the benzene ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000487","name":"Salicylic acid and derivatives","chemont_id":"CHEMONTID:0000487","description":"Compounds containing a 2-hydroxybenzoic acid moiety or a derivative thereof."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001985","name":"Dioxolopyrans","chemont_id":"CHEMONTID:0001985","description":"Compounds containing a dioxolopyran moiety, which consists of a dioxole ring fused to a pyran 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ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002772","name":"P-chlorophenols","chemont_id":"CHEMONTID:0002772","description":"Chlorophenols carrying a iodine at the C4 position of the benzene ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000137","name":"Resorcinols","chemont_id":"CHEMONTID:0000137","description":"Compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3."},{"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/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/C0001237","name":"Carboxylic acid orthoesters","chemont_id":"CHEMONTID:0001237","description":"Carboxylic acid derivatives containing a carbon atom form three single bonds, each with one oxygen atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001030","name":"Aryl chlorides","chemont_id":"CHEMONTID:0001030","description":"Organic compounds containing the acyl chloride functional group."},{"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/C0000346","name":"Dicarboxylic acids and derivatives","chemont_id":"CHEMONTID:0000346","description":"Organic compounds containing exactly two carboxylic acid 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They contain at least one carbon atom and heteroatom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003940","name":"Organic oxides","chemont_id":"CHEMONTID:0003940","description":"Organic compounds containing an oxide group."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["benzoate ester (CHEBI:36054)","glycoside (CHEBI:24400)","carbonyl compound (CHEBI:36586)","organohalogen compound (CHEBI:36684)","benzenes (CHEBI:22712)","oxacycle (CHEBI:38104)","organic heterobicyclic compound (CHEBI:27171)","dichlorobenzene (CHEBI:23697)","hydroxytoluene (CHEBI:24751)","monochlorophenol (CHEBI:38857)","resorcinols (CHEBI:33572)","ortho ester (CHEBI:71989)","toluenes (CHEBI:27024)","organochlorine compound (CHEBI:36683)","oxanes (CHEBI:46942)","dicarboxylic acid (CHEBI:35692)","dioxolane (CHEBI:39430)","tertiary alcohol (CHEBI:26878)","enone (CHEBI:51689)","enol (CHEBI:33823)","secondary alcohol (CHEBI:35681)","carboxylic ester (CHEBI:33308)","acetal (CHEBI:59769)","ether (CHEBI:25698)","organic molecule (CHEBI:72695)","organic oxide (CHEBI:25701)","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)","phenols (CHEBI:33853)","methoxybenzene (CHEBI:51683)","halophenol (CHEBI:38856)","chlorophenol (CHEBI:23150)","benzenediols (CHEBI:33570)","haloarene (CHEBI:50887)","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"]}}