{"id":7294,"npaid":"NPA007294","original_name":"Biselyngbyaside C","mol_formula":"C34H52O11","mol_weight":"636.7790","exact_mass":"636.3510","inchikey":"LSUQAKBDEGPAPB-IOVDIQJJSA-N","smiles":"C/C=C/C/C(=C\\[C@H]1C[C@H]2C=C[C@H](C[C@@H](/C=C(/[C@H](C/C=C/[C@H](CC(=O)O1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)OC)O)OC)O)OC)\\C)C)OO2)/C","cluster_id":2645,"node_id":2056,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C34H52O11/c1-8-9-11-21(2)17-27-19-26-15-14-25(44-45-26)18-22(3)16-23(4)28(38-5)13-10-12-24(20-29(35)41-27)42-34-31(37)32(39-6)30(36)33(40-7)43-34/h8-10,12,14-17,22,24-28,30-34,36-37H,11,13,18-20H2,1-7H3/b9-8+,12-10+,21-17-,23-16+/t22-,24-,25-,26-,27+,28+,30+,31-,32+,33+,34-/m1/s1","m_plus_h":"637.3583","m_plus_na":"659.3402","origin_reference":{"doi":"10.1016/j.tet.2012.05.038","pmid":null,"authors":"Morita, Maho; Ohno, Osamu; Teruya, Toshiaki; Yamori, Takao; Inuzuka, Toshiyasu; Suenaga, Kiyotake","title":"Isolation and structures of biselyngbyasides B, C, and D from the marine cyanobacterium Lyngbya sp., and the biological activities of biselyngbyasides","journal":"Tetrahedron","year":2012,"volume":"68","issue":"30","pages":"5984-5990"},"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":"10.1016/j.tet.2012.05.038","structure_smiles":"C/C=C/C/C(=C\\[C@H]1C[C@H]2C=C[C@H](C[C@@H](/C=C(/[C@H](C/C=C/[C@H](CC(=O)O1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)OC)O)OC)O)OC)\\C)C)OO2)/C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[],"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":"[H]\\C(C)=C(\\[H])C\\C(C)=C(\\[H])[C@@]1([H])C[C@]2([H])OO[C@@]([H])(C[C@]([H])(C)\\C([H])=C(C)\\[C@]([H])(C\\C([H])=C([H])\\[C@]([H])(CC(=O)O1)O[C@]1([H])O[C@]([H])(OC)[C@@]([H])(O)[C@]([H])(OC)[C@@]1([H])O)OC)C=C2","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=LSUQAKBDEGPAPB-IOVDIQJJSA-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","Dialkyl peroxides","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","Organic peroxides","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Oxanes","Phenylpropanoids and polyketides","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","Glycosyl compound","O-glycosyl compound","Monosaccharide","Oxane","Carboxylic acid ester","Lactone","Dialkyl peroxide","Secondary alcohol","Oxacycle","Monocarboxylic acid or derivatives","Ether","Dialkyl ether","Acetal","Carboxylic acid derivative","Organoheterocyclic compound","Hydrocarbon derivative","Organic oxide","Alcohol","Organic oxygen compound","Organooxygen compound","Carbonyl group","Aliphatic heteropolycyclic 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/C0003951","name":"Dialkyl peroxides","chemont_id":"CHEMONTID:0003951","description":"Organic compounds containing a peroxide group substituted by two alkyl groups."},{"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/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 heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["glycoside (CHEBI:24400)","oxanes (CHEBI:46942)","monosaccharide (CHEBI:35381)","secondary alcohol (CHEBI:35681)","lactone (CHEBI:25000)","organic peroxide (CHEBI:25702)","carboxylic ester (CHEBI:33308)","oxacycle (CHEBI:38104)","carbonyl compound (CHEBI:36586)","ether (CHEBI:25698)","acetal (CHEBI:59769)","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)","organic oxide (CHEBI:25701)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Macrolides and lactone polyketides (PK04)"]},"npclassifier":{"isglycoside":true,"class_results":["Ansa macrolides"],"pathway_results":["Polyketides"],"superclass_results":["Macrolides"]}}