{"id":919,"npaid":"NPA000919","original_name":"Hopene","mol_formula":"C32H54O","mol_weight":"454.7830","exact_mass":"454.4175","inchikey":"VXEJZIAQQHPIHP-BPLMESIISA-N","smiles":"CC(CCCO)[C@H]1CC[C@]2([C@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@]3(C=C[C@@H]5[C@@]4(CCCC5(C)C)C)C)C)C","cluster_id":178,"node_id":166,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C32H54O/c1-22(10-8-21-33)23-13-18-29(4)24(23)14-19-31(6)26(29)11-12-27-30(5)17-9-16-28(2,3)25(30)15-20-32(27,31)7/h15,20,22-27,33H,8-14,16-19,21H2,1-7H3/t22?,23-,24+,25+,26-,27-,29+,30+,31-,32-/m1/s1","m_plus_h":"455.4248","m_plus_na":"477.4067","origin_reference":{"doi":"10.1016/s0378-1097(00)00006-9","pmid":null,"authors":"Cvejic, J; Putra, S R; El-Beltagy, A; Hattori, R; Tsutomu, H; Rohmer, M","title":"Bacterial triterpenoids of the hopane series as biomarkers for the chemotaxonomy of Burkholderia, Pseudomonas and Ralstonia spp","journal":"FEMS Microbiology Letters","year":2000,"volume":"183","issue":"2","pages":"295-299"},"origin_organism":{"id":726,"type":"Bacterium","genus":"Burkholderia","species":"cepacia","taxon":{"id":56,"name":"Burkholderia","rank":"genus","taxon_db":"lpsn","external_id":"515281","ncbi_id":32008,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":2,"name":"Proteobacteria","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":1224},{"id":50,"name":"Betaproteobacteria","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":28216},{"id":51,"name":"Burkholderiales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":80840},{"id":55,"name":"Burkholderiaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":119060}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1016/s0378-1097(00)00006-9","structure_smiles":"CC(CCCO)[C@H]1CC[C@]2([C@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@]3(C=C[C@@H]5[C@@]4(CCCC5(C)C)C)C)C)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0000663"},{"external_db_name":"npmrd","external_db_code":"NP0323592"}],"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":"CC(CCCO)[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]3C=C[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=VXEJZIAQQHPIHP-BPLMESIISA-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","Chemical entities","Delta-1-steroids","Hopanoids","Hydrocarbon derivatives","Hydroxysteroids","Lipids and lipid-like molecules","Organic compounds","Organic oxygen compounds","Organooxygen compounds","Prenol lipids","Primary alcohols","Steroids and steroid derivatives","Triterpenoids"],"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 hopanoids. These are 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).","substituents":["Triterpenoid","Hopane-skeleton","24-hydroxysteroid","Steroid","Delta-1-steroid","Organic oxygen compound","Hydrocarbon derivative","Primary alcohol","Organooxygen compound","Alcohol","Aliphatic homopolycyclic compound"],"direct_parent":{"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)."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001553","name":"Triterpenoids","chemont_id":"CHEMONTID:0001553","description":"Terpene molecules containing six 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/C0002976","name":"Delta-1-steroids","chemont_id":"CHEMONTID:0002976","description":"Steroids containing a double bond between positions 1 and 2."},{"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/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 homopolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["triterpenoid (CHEBI:36615)","hydroxy steroid (CHEBI:35350)","steroid (CHEBI:35341)","primary alcohol (CHEBI:15734)","organic molecule (CHEBI:72695)","hopanoid (CHEBI:51963)","chemical entity (CHEBI:24431)","lipid (CHEBI:18059)","ether lipid (CHEBI:64611)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)"],"classification_version":"2.1","predicted_lipidmaps_terms":["C30 isoprenoids (triterpenes) (PR0106)","Sterol Lipids (ST)","Hopanoids (PR04)","Prenol Lipids (PR)"]},"npclassifier":{"isglycoside":false,"class_results":["Hopane and Moretane triterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Triterpenoids"]}}