{"id":5932,"npaid":"NPA005932","original_name":"35-O-Phenylacetyl bacteriohopanetetrol triacetate","mol_formula":"C49H74O8","mol_weight":"791.1230","exact_mass":"790.5384","inchikey":"PNPDJAKSSVKOSU-JVENDZPQSA-N","smiles":"C[C@H](CC[C@H]([C@H]([C@H](COC(=O)CC1=CC=CC=C1)OC(=O)C)OC(=O)C)OC(=O)C)[C@H]2CC[C@]3([C@H]2CC[C@@]4([C@@H]3CC[C@H]5[C@]4(CC[C@@H]6[C@@]5(CCCC6(C)C)C)C)C)C","cluster_id":178,"node_id":166,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C49H74O8/c1-31(17-18-38(55-32(2)50)44(57-34(4)52)39(56-33(3)51)30-54-43(53)29-35-15-12-11-13-16-35)36-21-26-46(7)37(36)22-27-48(9)41(46)19-20-42-47(8)25-14-24-45(5,6)40(47)23-28-49(42,48)10/h11-13,15-16,31,36-42,44H,14,17-30H2,1-10H3/t31-,36-,37+,38-,39+,40+,41-,42-,44-,46+,47+,48-,49-/m1/s1","m_plus_h":"791.5457","m_plus_na":"813.5276","origin_reference":{"doi":"10.1046/j.1432-1327.2001.02348.x","pmid":11488925,"authors":"Rosa-Putra, S; Nalin, R; Domenach, A M; Rohmer, M","title":"Novel hopanoids from Frankia spp. and related soil bacteria. Squalene cyclization and significance of geological biomarkers revisited","journal":"European Journal of Biochemistry","year":2001,"volume":"268","issue":"15","pages":"4300-4306"},"origin_organism":{"id":441,"type":"Bacterium","genus":"Frankia","species":"sp.","taxon":{"id":322,"name":"Frankia","rank":"genus","taxon_db":"lpsn","external_id":"515654","ncbi_id":1854,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":203,"name":"Actinobacteria","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":201174},{"id":204,"name":"Actinobacteria","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":null},{"id":320,"name":"Frankiales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":85013},{"id":321,"name":"Frankiaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":74712}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1046/j.1432-1327.2001.02348.x","structure_smiles":"C[C@H](CC[C@H]([C@H]([C@H](COC(=O)CC1=CC=CC=C1)OC(=O)C)OC(=O)C)OC(=O)C)[C@H]2CC[C@]3([C@H]2CC[C@@]4([C@@H]3CC[C@H]5[C@]4(CC[C@@H]6[C@@]5(CCCC6(C)C)C)C)C)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0003793"}],"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](OC(C)=O)[C@@H](OC(C)=O)[C@H](COC(=O)Cc1ccccc1)OC(C)=O)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[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=PNPDJAKSSVKOSU-JVENDZPQSA-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":["Bacteriohopanoids","Benzene and substituted derivatives","Benzenoids","Carbohydrates and carbohydrate conjugates","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Fatty Acyls","Fatty alcohol esters","Hopanoids","Hydrocarbon derivatives","Lipids and lipid-like molecules","Monosaccharides","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","Prenol lipids","Sesquaterpenoids","Steroid esters","Steroids and steroid derivatives","Tetracarboxylic 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":["Bacteriohopane skeleton","Sesquaterpenoid","Steroid ester","Steroid","Tetracarboxylic acid or derivatives","Fatty alcohol ester","Monocyclic benzene moiety","Benzenoid","Monosaccharide","Carboxylic acid ester","Carboxylic acid derivative","Hydrocarbon derivative","Carbonyl group","Organic oxide","Organic oxygen compound","Organooxygen compound","Aromatic homopolycyclic 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/C0001691","name":"Steroid esters","chemont_id":"CHEMONTID:0001691","description":"Compounds containing a steroid moiety which bears a carboxylic acid ester group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002966","name":"Tetracarboxylic acids and derivatives","chemont_id":"CHEMONTID:0002966","description":"Carboxylic acids containing exactly four carboxyl groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001722","name":"Fatty alcohol esters","chemont_id":"CHEMONTID:0001722","description":"Ester derivatives of a fatty alcohol."},{"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/C0002279","name":"Benzene and substituted derivatives","chemont_id":"CHEMONTID:0002279","description":"Aromatic compounds containing one monocyclic ring system consisting of benzene."},{"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/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."},{"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":"Aromatic homopolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["sesquarterpenoid (CHEBI:51961)","steroid ester (CHEBI:47880)","organooxygen compound (CHEBI:36963)","carboxylic ester (CHEBI:33308)","monosaccharide (CHEBI:35381)","benzenes (CHEBI:22712)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","hopanoid (CHEBI:51963)","chemical entity (CHEBI:24431)","lipid (CHEBI:18059)","ether lipid (CHEBI:64611)","steroid (CHEBI:35341)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","carbohydrates and carbohydrate derivatives (CHEBI:78616)","benzenoid aromatic compound (CHEBI:33836)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Prenol Lipids (PR)","Steryl esters (ST0102)","Fatty Acyls (FA)","Hopanoids (PR04)","Sterol Lipids (ST)"]},"npclassifier":{"isglycoside":false,"class_results":["Hopane and Moretane triterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Triterpenoids"]}}