{"id":7988,"npaid":"NPA007988","original_name":"Porphyromonas gingivalis lipid A","mol_formula":"C78H149N2O19P","mol_weight":"1450.0190","exact_mass":"1449.0492","inchikey":"PLELIMGHEDFXFZ-YMYLJYMDSA-N","smiles":"CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCC(C)C)CC(=O)NC1[C@@H](OC([C@H](C1O)O)CO)OCC2[C@H](C(C([C@H](O2)OP(=O)(O)O)NC(=O)CC(CCCCCCCCCCCC(C)C)O)OC(=O)CC(CCCCCCCCCCCCC)O)O","cluster_id":499,"node_id":448,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C78H149N2O19P/c1-7-9-11-13-15-17-19-20-22-30-36-42-48-54-69(86)95-64(53-47-41-35-29-24-26-32-38-44-50-61(5)6)57-68(85)79-71-75(90)73(88)65(58-81)96-77(71)94-59-66-74(89)76(98-70(87)56-63(83)52-46-40-34-27-21-18-16-14-12-10-8-2)72(78(97-66)99-100(91,92)93)80-67(84)55-62(82)51-45-39-33-28-23-25-31-37-43-49-60(3)4/h60-66,71-78,81-83,88-90H,7-59H2,1-6H3,(H,79,85)(H,80,84)(H2,91,92,93)/t62?,63?,64?,65?,66?,71?,72?,73-,74-,75?,76?,77-,78-/m1/s1","m_plus_h":"1450.0565","m_plus_na":"1472.0384","origin_reference":{"doi":"10.1128/jb.177.8.2098-2106.1995","pmid":7721702,"authors":"Kumada, H; Haishima, Y; Umemoto, T; Tanamoto, K","title":"Structural study on the free lipid A isolated from lipopolysaccharide of Porphyromonas gingivalis","journal":"Journal of Bacteriology","year":1995,"volume":"177","issue":"8","pages":"2098-2106"},"origin_organism":{"id":3551,"type":"Bacterium","genus":"Porphyromonas","species":"gingivalis","taxon":{"id":363,"name":"Porphyromonas","rank":"genus","taxon_db":"lpsn","external_id":"516379","ncbi_id":836,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":334,"name":"Bacteroidetes","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":976},{"id":358,"name":"Bacteroidia","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":200643},{"id":359,"name":"Bacteroidales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":171549},{"id":362,"name":"Porphyromonadaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":171551}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1128/jb.177.8.2098-2106.1995","structure_smiles":"CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCC(C)C)CC(=O)NC1[C@@H](OC([C@H](C1O)O)CO)OCC2[C@H](C(C([C@H](O2)OP(=O)(O)O)NC(=O)CC(CCCCCCCCCCCC(C)C)O)OC(=O)CC(CCCCCCCCCCCCC)O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0022425"}],"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":"CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCC(C)C)CC(=O)NC1C(O)[C@H](O)C(CO)O[C@H]1OCC1O[C@H](OP(O)(O)=O)C(NC(=O)CC(O)CCCCCCCCCCCC(C)C)C(OC(=O)CC(O)CCCCCCCCCCCCC)[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=PLELIMGHEDFXFZ-YMYLJYMDSA-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":["Acetals","Acylaminosugars","Alcohols and polyols","Alkyl phosphates","Amino sugars","Aminosaccharides","Beta hydroxy acids and derivatives","Carbohydrates and carbohydrate conjugates","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Dicarboxylic acids and derivatives","Disaccharide phosphates","Disaccharides","Ethers","Fatty Acyls","Fatty acid esters","Fatty amides","Glycosyl compounds","Hydrocarbon derivatives","Hydroxy acids and derivatives","Lipids and lipid-like molecules","Monoalkyl phosphates","N-acyl amines","N-acyl-alpha-hexosamines","O-glycosyl compounds","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organic phosphoric acids and derivatives","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Oxacyclic compounds","Oxanes","Phosphate esters","Primary alcohols","Saccharolipids","Secondary alcohols","Secondary carboxylic acid amides"],"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 acylaminosugars. 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These compounds do not include Glycosylamines."}],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003918","name":"Saccharolipids","chemont_id":"CHEMONTID:0003918","description":"Compounds in which fatty acids are linked directly to a sugar backbone, forming structures that are compatible with membrane bilayers. In the saccharolipids, a sugar substitutes for the glycerol backbone that is present in glycerolipids and glycerophospholipids. The most familiar saccharolipids contain an acylated glucosamine. In contrast to others glycolipids, the fatty acid is not glycosidically linked to the sugar moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001599","name":"Disaccharide phosphates","chemont_id":"CHEMONTID:0001599","description":"Disaccharides carrying  one or more phosphate group on a sugar unit."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002276","name":"N-acyl-alpha-hexosamines","chemont_id":"CHEMONTID:0002276","description":"Carbohydrate derivatives containing a hexose moiety in which the oxygen atom is replaced by an n-acyl 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/C0000324","name":"Fatty acid esters","chemont_id":"CHEMONTID:0000324","description":"Carboxylic ester derivatives of a fatty acid."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003458","name":"Monoalkyl phosphates","chemont_id":"CHEMONTID:0003458","description":"Organic compounds containing a phosphate group that is linked to exactly one alkyl chain."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001713","name":"Beta hydroxy acids and derivatives","chemont_id":"CHEMONTID:0001713","description":"Compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom."},{"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 groups."},{"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/C0001096","name":"N-acyl amines","chemont_id":"CHEMONTID:0001096","description":"Compounds containing a fatty acid moiety linked to an amine group through an ester linkage."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001663","name":"Secondary carboxylic acid amides","chemont_id":"CHEMONTID:0001663","description":"Compounds containing a secondary carboxylic acid amide functional group, with the general structure RC(=O)N(R')H (R,R'=alkyl, aryl)."},{"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/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/C0001656","name":"Acetals","chemont_id":"CHEMONTID:0001656","description":"Compounds having the structure R2C(OR')2 ( R' not Hydrogen) and thus diethers of geminal diols. 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They contain at least one carbon atom and heteroatom."},{"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/C0004557","name":"Organopnictogen compounds","chemont_id":"CHEMONTID:0004557","description":"Compounds containing a bond between carbon a pnictogen atom. 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