{"id":24724,"npaid":"NPA024724","original_name":"Bartoloside A","mol_formula":"C36H62Cl2O6","mol_weight":"661.7920","exact_mass":"660.3923","inchikey":"XYNWKOXRMZVNTQ-UJGBXLCDSA-N","smiles":"CCCCCCCC(CCCCCC1=CC(=C(C(=C1)O[C@@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)CCCCCC(CCCCCC)Cl)O)Cl","cluster_id":6813,"node_id":4710,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C36H62Cl2O6/c1-3-5-7-9-14-20-29(38)21-15-10-12-18-27-24-31(39)30(23-17-11-16-22-28(37)19-13-8-6-4-2)33(25-27)44-36-35(42)34(41)32(40)26-43-36/h24-25,28-29,32,34-36,39-42H,3-23,26H2,1-2H3/t28?,29?,32-,34+,35-,36-/m1/s1","m_plus_h":"661.3996","m_plus_na":"683.3815","origin_reference":{"doi":"10.1002/anie.201503186","pmid":26235728,"authors":"Leão PN; Nakamura H; Costa M; Pereira AR; Martins R; Vasconcelos V; Gerwick WH; Balskus EP","title":"Biosynthesis-assisted structural elucidation of the bartolosides, chlorinated aromatic glycolipids from cyanobacteria.","journal":"Angewandte Chemie International Edition","year":2015,"volume":"54","issue":"38","pages":"11063-11067"},"origin_organism":{"id":8770,"type":"Bacterium","genus":"Nodosilinea","species":"sp. LEGE 06102","taxon":{"id":460,"name":"Nodosilinea","rank":"genus","taxon_db":"lpsn","external_id":"0","ncbi_id":1120752,"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":449,"name":"Synechococcales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":1890424},{"id":458,"name":"Leptolyngbyaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":1890438}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1002/anie.201503186","structure_smiles":"CCCCCCCC(CCCCCC1=CC(=C(C(=C1)O[C@@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)CCCCCC(CCCCCC)Cl)O)Cl","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0014515"}],"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":"CCCCCCCC(Cl)CCCCCc1cc(O)c(CCCCCC(Cl)CCCCCC)c(O[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)c1","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=XYNWKOXRMZVNTQ-UJGBXLCDSA-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-hydroxy-2-unsubstituted benzenoids","1-hydroxy-4-unsubstituted benzenoids","Acetals","Alcohols and polyols","Alkyl chlorides","Alkyl halides","Benzene and substituted derivatives","Benzenoids","Carbohydrates and carbohydrate conjugates","Chemical entities","Ethers","Glycosyl compounds","Hydrocarbon derivatives","Monosaccharides","O-glycosyl compounds","Organic compounds","Organic oxygen compounds","Organochlorides","Organohalogen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Oxanes","Pentoses","Phenol ethers","Phenolic glycosides","Phenols","Phenoxy compounds","Polyols","Secondary alcohols"],"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 phenolic glycosides. 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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/C0001516","name":"Organochlorides","chemont_id":"CHEMONTID:0001516","description":"Compounds containing a chemical bond between a carbon atom and a chlorine atom."},{"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. 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