{"id":31396,"npaid":"NPA031396","original_name":"35-O-β-D-Galacturonopyranosyl-2-methyl-32,33,34,35-bacteriohopanetetrol","mol_formula":"C42H72O10","mol_weight":"737.0280","exact_mass":"736.5125","inchikey":"JUVWOMZTBBMJEZ-GCZDOJFISA-N","smiles":"C[C@@H](CC[C@@H](O)[C@@H](O)[C@@H](O)CO[C@@H]1O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@@]2(C)C1CC[C@]1(C)C2CCC2[C@@]3(C)C[C@H](C)CC(C)(C)C3CC[C@]21C","cluster_id":178,"node_id":166,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C42H72O10/c1-22-19-38(3,4)28-15-18-42(8)30(40(28,6)20-22)12-11-29-39(5)16-13-24(25(39)14-17-41(29,42)7)23(2)9-10-26(43)31(45)27(44)21-51-37-34(48)32(46)33(47)35(52-37)36(49)50/h22-35,37,43-48H,9-21H2,1-8H3,(H,49,50)/t22-,23+,24-,25?,26-,27+,28?,29?,30?,31-,32+,33-,34-,35+,37-,39+,40+,41-,42-/m1/s1","m_plus_h":"737.5198","m_plus_na":"759.5017","origin_reference":{"doi":"10.1111/j.1432-1033.1996.00865.x","pmid":8944776,"authors":"Pascale Simonin, Uwe J. Jürgens, Michel Rohmer","title":"Bacterial triterpenoids of the hopane series from the prochlorophyte Prochlorothrix hollandica and their intracellular localization.","journal":"European Journal of Biochemistry","year":1996,"volume":"241","issue":"3","pages":"865-871"},"origin_organism":{"id":10401,"type":"Bacterium","genus":"Synechococcus","species":"pCC 6907","taxon":{"id":456,"name":"Synechococcus","rank":"genus","taxon_db":"lpsn","external_id":"0","ncbi_id":1129,"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":454,"name":"Synechococcaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":1890426}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1111/j.1432-1033.1996.00865.x","structure_smiles":"C[C@@H](CC[C@@H](O)[C@@H](O)[C@@H](O)CO[C@@H]1O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@@]2(C)C1CC[C@]1(C)C2CCC2[C@@]3(C)C[C@H](C)CC(C)(C)C3CC[C@]21C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[],"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](CC[C@@H](O)[C@@H](O)[C@@H](O)CO[C@@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C(O)=O)[C@H]1CC[C@@]2(C)C1CC[C@]1(C)C2CCC2[C@@]3(C)C[C@H](C)CC(C)(C)C3CC[C@@]12C","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=JUVWOMZTBBMJEZ-GCZDOJFISA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001823","name":"Hopanoids","chemont_id":"CHEMONTID:0001823","description":"Terpenoids containing hopane skeleton(A'-Neogammacerane), a pentacyclic structure with four cyclohexane rings and one cyclopentane ring (and often, a side chain emerging from C30)."},"ancestors":["Alcohols and polyols","Bacteriohopanoids","Beta hydroxy acids and derivatives","Branched fatty acids","Carbohydrates and carbohydrate conjugates","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Fatty Acyls","Fatty acids and conjugates","Glucuronic acid derivatives","Glucuronides","Heterocyclic fatty acids","Hopanoids","Hydrocarbon derivatives","Hydroxy acids and derivatives","Hydroxy fatty acids","Hydroxysteroids","Lipids and lipid-like molecules","Monocarboxylic acids and derivatives","Monosaccharides","O-glucuronides","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Oxanes","Prenol lipids","Pyrans","Saccharolipids","Secondary alcohols","Sesquaterpenoids","Short-chain hydroxy acids and derivatives","Steroids and steroid derivatives","Sugar acids and derivatives"],"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 bacteriohopanoids. These are bacterial terpenoids structurally characterized by a C30 skeleton, which is usually conjugated to a C5 (usually hydroxylated) unit linked by a carbon-carbon bond.","substituents":["Sesquaterpenoid","Bacteriohopane skeleton","27-hydroxysteroid","25-hydroxysteroid","24-hydroxysteroid","Saccharolipid","Steroid","O-glucuronide","1-o-glucuronide","Glucuronic acid or derivatives","Short-chain hydroxy acid","Hydroxy fatty acid","Heterocyclic fatty acid","Branched fatty acid","Beta-hydroxy acid","Fatty acyl","Fatty acid","Pyran","Oxane","Monosaccharide","Hydroxy acid","Secondary alcohol","Oxacycle","Organoheterocyclic compound","Monocarboxylic acid or derivatives","Carboxylic acid","Carboxylic acid derivative","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Alcohol","Aliphatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001826","name":"Bacteriohopanoids","chemont_id":"CHEMONTID:0001826","description":"Bacterial terpenoids structurally characterized by a C30 skeleton, which is usually conjugated to a C5 (usually hydroxylated) unit linked by a carbon-carbon bond."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000357","name":"Sesquaterpenoids","chemont_id":"CHEMONTID:0000357","description":"Terpenoids with at least 7 consecutive isoprene units."},{"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/C0001295","name":"Hydroxysteroids","chemont_id":"CHEMONTID:0001295","description":"Compounds containing an steroid backbone, with at least one hydrogen substituted by a hydroxyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002813","name":"O-glucuronides","chemont_id":"CHEMONTID:0002813","description":"Glucuronides in which the aglycone is linked to the carbohydrate unit through an O-glycosidic bond."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000266","name":"Short-chain hydroxy acids and derivatives","chemont_id":"CHEMONTID:0000266","description":"Hydroxy acids with an alkyl chain the contains less than 6 carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000341","name":"Hydroxy fatty acids","chemont_id":"CHEMONTID:0000341","description":"Fatty acids in which the chain bears a hydroxyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001989","name":"Heterocyclic fatty acids","chemont_id":"CHEMONTID:0001989","description":"Fatty acids containing a heterocyclic attached to the acyl chain."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000338","name":"Branched fatty acids","chemont_id":"CHEMONTID:0000338","description":"Fatty acids containing a branched 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/C0000086","name":"Pyrans","chemont_id":"CHEMONTID:0000086","description":"Compounds containing a pyran ring, which is a six-member heterocyclic, non-aromatic ring with five carbon atoms, one oxygen atom and  two ring double bonds."},{"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/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/C0001205","name":"Carboxylic acids","chemont_id":"CHEMONTID:0001205","description":"Compounds containing a carboxylic acid group with the formula -C(=O)OH."},{"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":"Aliphatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":[],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":true,"class_results":["Hopane and Moretane triterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Triterpenoids"]}}