{"id":13065,"npaid":"NPA013065","original_name":"Neohop-13(18)-ene","mol_formula":"C30H50","mol_weight":"410.7300","exact_mass":"410.3913","inchikey":"CFSDWXPIIWGIDB-YWMQVRGDSA-N","smiles":"CC(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCCC5(C)C)C)C)C)C","cluster_id":4837,"node_id":163,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C30H50/c1-20(2)21-10-11-22-23-12-13-25-28(6)16-9-15-26(3,4)24(28)14-17-30(25,8)29(23,7)19-18-27(21,22)5/h12,20-22,24-25H,9-11,13-19H2,1-8H3/t21-,22+,24+,25-,27-,28+,29-,30-/m1/s1","m_plus_h":"411.3986","m_plus_na":"433.3805","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":"CC(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCCC5(C)C)C)C)C)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0003798"}],"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(C)[C@H]1CC[C@H]2C3=CC[C@@H]4[C@@]5(C)CCCC(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[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=CFSDWXPIIWGIDB-YWMQVRGDSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001553","name":"Triterpenoids","chemont_id":"CHEMONTID:0001553","description":"Terpene molecules containing six isoprene units."},"ancestors":["Chemical entities","Cyclic olefins","Delta-7-steroids","Hydrocarbons","Lipids and lipid-like molecules","Olefins","Organic compounds","Polycyclic hydrocarbons","Prenol lipids","Steroids and steroid derivatives","Triterpenoids","Unsaturated aliphatic hydrocarbons","Unsaturated hydrocarbons"],"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 triterpenoids. These are terpene molecules containing six isoprene units.","substituents":["Triterpenoid","Steroid","Delta-7-steroid","Polycyclic hydrocarbon","Cyclic olefin","Unsaturated aliphatic hydrocarbon","Unsaturated hydrocarbon","Olefin","Hydrocarbon","Aliphatic homopolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001553","name":"Triterpenoids","chemont_id":"CHEMONTID:0001553","description":"Terpene molecules containing six isoprene units."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002984","name":"Delta-7-steroids","chemont_id":"CHEMONTID:0002984","description":"Steroids containing a double bond between positions 7 and 8."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004149","name":"Polycyclic hydrocarbons","chemont_id":"CHEMONTID:0004149","description":"Polycyclic organic compounds made up only of carbon and hydrogen atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002840","name":"Cyclic olefins","chemont_id":"CHEMONTID:0002840","description":"Olefins that contain at least one ring in their structure."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004476","name":"Unsaturated aliphatic hydrocarbons","chemont_id":"CHEMONTID:0004476","description":"Aliphatic Hydrocarbons that contains one or more unsaturated carbon atoms. These compounds contain one or more double or triple bonds."}],"molecular_framework":"Aliphatic homopolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["steroid (CHEBI:35341)","hydrocarbon (CHEBI:24632)","cyclic olefin (CHEBI:33642)","triterpenoid (CHEBI:36615)","chemical entity (CHEBI:24431)","organic molecule (CHEBI:72695)","lipid (CHEBI:18059)","olefin (CHEBI:33641)","ether lipid (CHEBI:64611)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Sterol Lipids (ST)","C30 isoprenoids (triterpenes) (PR0106)","Prenol Lipids (PR)"]},"npclassifier":{"isglycoside":false,"class_results":["Hopane and Moretane triterpenoids","Neohopane triterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Triterpenoids"]}}