{"id":16617,"npaid":"NPA016617","original_name":"35‐O‐β– 3,5‐anhydrogalacturonopyranosylbacteriohopanetetrol","mol_formula":"C41H68O9","mol_weight":"704.9860","exact_mass":"704.4863","inchikey":"OFHDLUANDOUFNS-KIUVIKNJSA-N","smiles":"C[C@@H](CCC(C(C(CO[C@H]1C(C2[C@H](C(O1)C(=O)O2)O)O)O)O)O)C3CC[C@]4(C3CC[C@@]5(C4CCC6[C@]5(CCC7[C@@]6(CCCC7(C)C)C)C)C)C","cluster_id":178,"node_id":166,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C41H68O9/c1-22(9-10-25(42)30(44)26(43)21-48-36-32(46)33-31(45)34(50-36)35(47)49-33)23-13-18-38(4)24(23)14-19-40(6)28(38)11-12-29-39(5)17-8-16-37(2,3)27(39)15-20-41(29,40)7/h22-34,36,42-46H,8-21H2,1-7H3/t22-,23?,24?,25?,26?,27?,28?,29?,30?,31+,32?,33?,34?,36+,38-,39-,40+,41+/m0/s1","m_plus_h":"705.4936","m_plus_na":"727.4755","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":190,"type":"Bacterium","genus":"Prochlorothrix","species":"sp.","taxon":{"id":462,"name":"Prochlorothrix","rank":"genus","taxon_db":"lpsn","external_id":"517318","ncbi_id":1222,"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":461,"name":"Pseudanabaenaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":1890436}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1111/j.1432-1033.1996.00865.x","structure_smiles":"C[C@@H](CCC(C(C(CO[C@H]1C(C2[C@H](C(O1)C(=O)O2)O)O)O)O)O)C3CC[C@]4(C3CC[C@@]5(C4CCC6[C@]5(CCC7[C@@]6(CCCC7(C)C)C)C)C)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0023319"}],"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](CCC(O)C(O)C(O)CO[C@@H]1OC2[C@H](O)C(OC2=O)C1O)C1CC[C@@]2(C)C1CC[C@]1(C)C2CCC2[C@@]3(C)CCCC(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=OFHDLUANDOUFNS-KIUVIKNJSA-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":["1,4-dioxepanes","Acetals","Alcohols and polyols","Alkyl glycosides","Bacteriohopanoids","Carbohydrates and carbohydrate conjugates","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Dioxepanes","Ethers","Fatty Acyls","Fatty acyl glycosides","Fatty acyl glycosides of mono- and disaccharides","Fatty alcohols","Gamma butyrolactones","Glycosyl compounds","Hopanoids","Hydrocarbon derivatives","Hydroxysteroids","Lactones","Lipids and lipid-like molecules","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","Polyols","Prenol lipids","Secondary alcohols","Sesquaterpenoids","Steroids and steroid derivatives","Terpene lactones","Tetrahydrofurans"],"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":["Bacteriohopane skeleton","Sesquaterpenoid","27-hydroxysteroid","25-hydroxysteroid","24-hydroxysteroid","Steroid","Terpene lactone","Fatty acyl glycoside","Fatty acyl glycoside of mono- or disaccharide","Alkyl glycoside","Glycosyl compound","O-glycosyl compound","Fatty alcohol","1,4-dioxepane","Dioxepane","Monosaccharide","Gamma butyrolactone","Fatty acyl","Oxane","Tetrahydrofuran","Lactone","Secondary alcohol","Carboxylic acid ester","Monocarboxylic acid or derivatives","Polyol","Organoheterocyclic compound","Oxacycle","Acetal","Carboxylic acid derivative","Organooxygen compound","Carbonyl group","Organic oxide","Organic oxygen compound","Alcohol","Hydrocarbon derivative","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/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/C0001283","name":"Terpene lactones","chemont_id":"CHEMONTID:0001283","description":"Prenol lipids containing a lactone ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003861","name":"Fatty acyl glycosides of mono- and disaccharides","chemont_id":"CHEMONTID:0003861","description":"Compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002125","name":"Alkyl glycosides","chemont_id":"CHEMONTID:0002125","description":"Lipids containing a glycosyl moiety (one or several units) linked to the hydroxyl group of a fatty alcohol."},{"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/C0001334","name":"Fatty alcohols","chemont_id":"CHEMONTID:0001334","description":"Aliphatic alcohols consisting of a chain of a least six carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002946","name":"1,4-dioxepanes","chemont_id":"CHEMONTID:0002946","description":"Dioxepanes with the two ring oxygen atoms at position 1 and 4, respectively."},{"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/C0001245","name":"Gamma butyrolactones","chemont_id":"CHEMONTID:0001245","description":"Compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom."},{"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/C0002648","name":"Tetrahydrofurans","chemont_id":"CHEMONTID:0002648","description":"Heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen."},{"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/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/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/C0002286","name":"Polyols","chemont_id":"CHEMONTID:0002286","description":"Organic compounds containing more than one hydroxyl groups."},{"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/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."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003940","name":"Organic oxides","chemont_id":"CHEMONTID:0003940","description":"Organic compounds containing an oxide group."}],"molecular_framework":"Aliphatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["sesquarterpenoid (CHEBI:51961)","hydroxy steroid (CHEBI:35350)","terpene lactone (CHEBI:37668)","glycoside (CHEBI:24400)","O-acyl carbohydrate (CHEBI:52782)","lipid (CHEBI:18059)","aliphatic alcohol (CHEBI:2571)","oxacycle (CHEBI:38104)","oxanes (CHEBI:46942)","gamma-lactone (CHEBI:37581)","monosaccharide (CHEBI:35381)","oxolanes (CHEBI:26912)","carboxylic ester (CHEBI:33308)","secondary alcohol (CHEBI:35681)","acetal (CHEBI:59769)","polyol (CHEBI:26191)","carbonyl compound (CHEBI:36586)","organic molecule (CHEBI:72695)","organic oxide (CHEBI:25701)","hopanoid (CHEBI:51963)","chemical entity (CHEBI:24431)","ether lipid (CHEBI:64611)","steroid (CHEBI:35341)","organooxygen compound (CHEBI:36963)","fatty acid derivative (CHEBI:61697)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","carbohydrates and carbohydrate derivatives (CHEBI:78616)","organic heterocyclic compound (CHEBI:24532)","lactone (CHEBI:25000)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","ether (CHEBI:25698)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Prenol Lipids (PR)","Sterol Lipids (ST)","Fatty acyl glycosides of mono- and disaccharides (FA1301)","Fatty acyl glycosides (FA13)","Fatty alcohols (FA05)","Hopanoids (PR04)","Fatty Acyls (FA)"]},"npclassifier":{"isglycoside":true,"class_results":["Hopane and Moretane triterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Triterpenoids"]}}