{"id":30003,"npaid":"NPA030003","original_name":"Biselyngbyaside F","mol_formula":"C34H52O9","mol_weight":"604.7810","exact_mass":"604.3611","inchikey":"QLNOFWPLTFNJPW-QASZSBGESA-N","smiles":"C/C=C/C/C(C)=C/[C@H]1C/C=C/C=C/C[C@H](C)/C=C(\\C)[C@@H](OC)C/C=C/[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](OC)[C@H]2O)CC(=O)O1","cluster_id":2645,"node_id":2056,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C34H52O9/c1-7-8-14-24(3)20-26-16-12-10-9-11-15-23(2)19-25(4)28(39-5)18-13-17-27(21-30(36)41-26)42-34-32(38)33(40-6)31(37)29(22-35)43-34/h7-13,17,19-20,23,26-29,31-35,37-38H,14-16,18,21-22H2,1-6H3/b8-7+,11-9+,12-10+,17-13+,24-20+,25-19+/t23-,26+,27+,28-,29+,31+,32+,33-,34+/m0/s1","m_plus_h":"605.3684","m_plus_na":"627.3503","origin_reference":{"doi":"10.1246/bcsj.20150117","pmid":null,"authors":"Watanabe A; Ohno O; Morita M; Inuzuka T; Suenaga K","title":"Structures and Biological Activities of Novel Biselyngbyaside Analogs Isolated from the Marine Cyanobacterium Lyngbya sp.","journal":"Bulletin of the Chemical Society of Japan","year":2015,"volume":"88","issue":"9","pages":"1256-1264"},"origin_organism":{"id":887,"type":"Bacterium","genus":"Lyngbya","species":"sp.","taxon":{"id":477,"name":"Lyngbya","rank":"genus","taxon_db":"lpsn","external_id":"0","ncbi_id":28073,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":417,"name":"Cyanobacteria","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":1117},{"id":418,"name":"Cyanophyceae","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":null},{"id":473,"name":"Oscillatoriales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":1150},{"id":474,"name":"Oscillatoriaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":1892254}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1246/bcsj.20150117","structure_smiles":"C/C=C/C/C(C)=C/[C@H]1C/C=C/C=C/C[C@H](C)/C=C(\\C)[C@@H](OC)C/C=C/[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](OC)[C@H]2O)CC(=O)O1","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"gnps","external_db_code":"CCMSLIB00004753000%Biselyngbyaside%3"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000147","name":"Macrolides and analogues","chemont_id":"CHEMONTID:0000147","description":"Organic compounds containing a lactone ring of at least twelve members."},"smiles":"CO[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O[C@H]2CC(=O)O[C@H](C\\C=C\\C=C\\C[C@H](C)\\C=C(C)\\[C@H](C\\C=C\\2)OC)\\C=C(/C)C\\C=C\\C)[C@@H]1O","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=QLNOFWPLTFNJPW-QASZSBGESA-N","subclass":null,"ancestors":["Acetals","Alcohols and polyols","Carbohydrates and carbohydrate conjugates","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Dialkyl ethers","Ethers","Glycosyl compounds","Hydrocarbon derivatives","Lactones","Macrolides and analogues","Monocarboxylic acids and derivatives","Monosaccharides","O-glycosyl compounds","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Oxanes","Phenylpropanoids and polyketides","Primary alcohols","Secondary alcohols"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000261","name":"Phenylpropanoids and polyketides","chemont_id":"CHEMONTID:0000261","description":"Organic compounds that are synthesized either from the amino acid phenylalanine (phenylpropanoids) or the decarboxylative condensation of malonyl-CoA (polyketides). 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These are organic compounds containing a lactone ring of at least twelve members.","substituents":["Macrolide","O-glycosyl compound","Glycosyl compound","Oxane","Monosaccharide","Secondary alcohol","Lactone","Carboxylic acid ester","Oxacycle","Organoheterocyclic compound","Monocarboxylic acid or derivatives","Ether","Dialkyl ether","Carboxylic acid derivative","Acetal","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Primary alcohol","Organooxygen compound","Carbonyl group","Alcohol","Aliphatic heteromonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000147","name":"Macrolides and analogues","chemont_id":"CHEMONTID:0000147","description":"Organic compounds containing a lactone ring of at least twelve members."},"intermediate_nodes":[],"alternative_parents":[{"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/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/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/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/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/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/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/C0000286","name":"Primary alcohols","chemont_id":"CHEMONTID:0000286","description":"Compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl)."},{"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."},{"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."}],"molecular_framework":"Aliphatic heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["glycoside (CHEBI:24400)","oxanes (CHEBI:46942)","monosaccharide (CHEBI:35381)","secondary alcohol (CHEBI:35681)","lactone (CHEBI:25000)","carboxylic ester (CHEBI:33308)","oxacycle (CHEBI:38104)","carbonyl compound (CHEBI:36586)","ether (CHEBI:25698)","acetal (CHEBI:59769)","primary alcohol (CHEBI:15734)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","macrolide (CHEBI:25106)","chemical entity (CHEBI:24431)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","carbohydrates and carbohydrate derivatives (CHEBI:78616)","organic heterocyclic compound (CHEBI:24532)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Macrolides and lactone polyketides (PK04)"]},"npclassifier":{"isglycoside":true,"class_results":["Macrolide lactones"],"pathway_results":["Polyketides"],"superclass_results":["Macrolides"]}}