{"id":33132,"npaid":"NPA033132","original_name":"Baikalomycin B","mol_formula":"C31H40O13","mol_weight":"620.6480","exact_mass":"620.2469","inchikey":"DNPINECRAQUISU-QVYLPJKJSA-N","smiles":"C[C@@H]1O[C@@H](O[C@H]2CC[C@@H](C3=C(O)C4=C(C=C3)C(=O)C3(O)C(O)(CCC5(O)CC(C)(O)CC(=O)C53O)C4=O)O[C@@H]2C)CC[C@H]1O","cluster_id":8657,"node_id":3358,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C31H40O13/c1-14-18(32)6-9-22(43-14)44-19-7-8-20(42-15(19)2)16-4-5-17-23(24(16)34)26(36)29(39)11-10-28(38)13-27(3,37)12-21(33)30(28,40)31(29,41)25(17)35/h4-5,14-15,18-20,22,32,34,37-41H,6-13H2,1-3H3/t14-,15+,18+,19-,20-,22-,27?,28?,29?,30?,31?/m0/s1","m_plus_h":"621.2542","m_plus_na":"643.2361","origin_reference":{"doi":"10.3390/microorganisms8050680","pmid":32392775,"authors":"Voitsekhovskaia, Irina; Paulus, Constanze; Dahlem, Charlotte; Rebets, Yuriy; Nadmid, Suvd; Zapp, Josef; Axenov-Gribanov, Denis; Rückert, Christian; Timofeyev, Maxim; Kalinowski, Jörn; Kiemer, Alexandra K.; Luzhetskyy, Andriy","title":"Baikalomycins A-C, new aquayamycin-type angucyclines isolated from lake baikal derived streptomyces sp. IB201691-2A","journal":"Microorganisms","year":2020,"volume":"8","issue":"680","pages":"None"},"origin_organism":{"id":10717,"type":"Bacterium","genus":"Streptomyces","species":"sp. IB201691-2A","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/microorganisms8050680","structure_smiles":"C[C@@H]1O[C@@H](O[C@H]2CC[C@@H](C3=C(O)C4=C(C=C3)C(=O)C3(O)C(O)(CCC5(O)CC(C)(O)CC(=O)C53O)C4=O)O[C@@H]2C)CC[C@H]1O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0002361"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000259","name":"Prenol lipids","chemont_id":"CHEMONTID:0000259","description":"Lipids synthesized from the five-carbon-unit precursors isopentenyl diphosphate and dimethylallyl diphosphate."},"smiles":"C[C@@H]1O[C@H](CC[C@H]1O)O[C@H]1CC[C@H](O[C@@H]1C)C1=C(O)C2=C(C=C1)C(=O)C1(O)C(O)(CCC3(O)CC(C)(O)CC(=O)C13O)C2=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=DNPINECRAQUISU-QVYLPJKJSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001551","name":"Diterpenoids","chemont_id":"CHEMONTID:0001551","description":"Terpene compounds formed by four isoprene units."},"ancestors":["1-hydroxy-4-unsubstituted benzenoids","Acryloyl compounds","Acyloins","Alcohols and polyols","Alpha,beta-unsaturated carbonyl compounds","Alpha,beta-unsaturated ketones","Alpha-branched alpha,beta-unsaturated ketones","Alpha-hydroxy ketones","Anthracenes","Anthraquinones","Aryl alkyl ketones","Aryl ketones","Benzenoids","Beta-hydroxy ketones","Carbohydrates and carbohydrate conjugates","Carbonyl compounds","Chemical entities","Cyclic alcohols and derivatives","Cyclic ketones","Cyclohexenones","Dialkyl ethers","Diterpenoids","Enones","Ethers","Hydrocarbon derivatives","Hydroxyanthraquinones","Ketones","Lipids and lipid-like molecules","Monosaccharides","Naphthalenes","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Oxanes","Phenols","Polyols","Prenol lipids","Quinones","Secondary alcohols","Tertiary alcohols","Tetralins","Vinylogous acids","b'-hydroxy-alpha,beta-unsaturated ketones"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000012","name":"Lipids and lipid-like molecules","chemont_id":"CHEMONTID:0000012","description":"Fatty acids and their derivatives, and substances related biosynthetically or functionally to these compounds."},"description":"This compound belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.","substituents":["Diterpenoid","Hydroxyanthraquinone","Anthraquinone","9,10-anthraquinone","Tetralin","Naphthalene","Aryl alkyl ketone","Aryl ketone","Quinone","1-hydroxy-4-unsubstituted benzenoid","Cyclohexenone","B'-hydroxy-alpha,beta-unsaturated-ketone","Alpha-branched alpha,beta-unsaturated-ketone","Benzenoid","Oxane","Monosaccharide","Beta-hydroxy ketone","Acyloin","Vinylogous acid","Alpha,beta-unsaturated ketone","Tertiary alcohol","Enone","Cyclic alcohol","Alpha-hydroxy ketone","Acryloyl-group","Secondary alcohol","Ketone","Oxacycle","Organoheterocyclic compound","Polyol","Ether","Dialkyl ether","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Alcohol","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001551","name":"Diterpenoids","chemont_id":"CHEMONTID:0001551","description":"Terpene compounds formed by four isoprene units."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001598","name":"Hydroxyanthraquinones","chemont_id":"CHEMONTID:0001598","description":"Compounds containing a hydroxyanthraquinone moiety, which consists of an anthracene bearing a quinone, and hydroxyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000048","name":"Tetralins","chemont_id":"CHEMONTID:0000048","description":"Polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000023","name":"Naphthalenes","chemont_id":"CHEMONTID:0000023","description":"Compounds containing a naphthalene moiety, which consists of two fused benzene rings."},{"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/C0003671","name":"Aryl alkyl ketones","chemont_id":"CHEMONTID:0003671","description":"Ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003673","name":"b'-hydroxy-alpha,beta-unsaturated ketones","chemont_id":"CHEMONTID:0003673","description":"Alpha,beta-unsaturated ketones that carry a hydroxyl group at the beta'-position."},{"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/C0004647","name":"1-hydroxy-4-unsubstituted benzenoids","chemont_id":"CHEMONTID:0004647","description":"Phenols that are unsubstituted at the 4-position."},{"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/C0001540","name":"Monosaccharides","chemont_id":"CHEMONTID:0001540","description":"Compounds containing one carbohydrate unit not glycosidically linked to another such unit, and no set of two or more glycosidically linked carbohydrate units. Monosaccharides have the general formula CnH2nOn."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002913","name":"Beta-hydroxy ketones","chemont_id":"CHEMONTID:0002913","description":"Ketones containing a hydroxyl group attached to the beta-carbon atom, relative to the C=O group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003674","name":"Alpha-branched alpha,beta-unsaturated ketones","chemont_id":"CHEMONTID:0003674","description":"Alpha,beta-unsaturated ketones that carry a branch on the alpha carbon. They have the generic structure RC(=O)C(R')=C, R = organyl group and R'= any heteroatom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002088","name":"Acyloins","chemont_id":"CHEMONTID:0002088","description":"Organic compounds containing an alpha hydroxy ketone. Acyloins are formally derived from reductive coupling of carboxylic acyl groups."},{"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/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/C0001363","name":"Enones","chemont_id":"CHEMONTID:0001363","description":"Compounds containing the enone functional group, with the structure RC(=O)CR'."},{"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/C0000275","name":"Acryloyl compounds","chemont_id":"CHEMONTID:0000275","description":"Organic compounds containing the acryloyl functional group (which has the core fragment but-3-en-2-one)."},{"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/C0001292","name":"Cyclic alcohols and derivatives","chemont_id":"CHEMONTID:0001292","description":"Organic compounds containing an aliphatic ring substituted with at least one hydroxyl group."},{"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/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":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":[],"classification_version":"2.1","predicted_lipidmaps_terms":[]}}