{"id":406,"npaid":"NPA000406","original_name":"Beta-Amyrin","mol_formula":"C30H50O","mol_weight":"426.7290","exact_mass":"426.3862","inchikey":"JFSHUTJDVKUMTJ-SHRXJPJASA-N","smiles":"C[C@@]12CC[C@@]3(C(=CCC4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]1CC(CC2)(C)C)C","cluster_id":319,"node_id":163,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C30H50O/c1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6)13-12-24(31)26(3,4)22(28)11-14-30(23,29)8/h9,21-24,31H,10-19H2,1-8H3/t21-,22-,23?,24-,27+,28-,29+,30+/m0/s1","m_plus_h":"427.3935","m_plus_na":"449.3754","origin_reference":{"doi":"10.1016/0031-9422(95)00778-4","pmid":null,"authors":"Hai, T.; Schneider, B.; Schmidt, J.; Adam, G.","title":"Sterols and triterpenoids from the cyanobacterium Anabaena hallensis","journal":"Phytochemistry","year":1996,"volume":"41","issue":"4","pages":"1083-1084"},"origin_organism":{"id":360,"type":"Bacterium","genus":"Cyanobacterium","species":"sp.","taxon":{"id":470,"name":"Cyanobacterium","rank":"genus","taxon_db":"lpsn","external_id":"0","ncbi_id":102234,"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":466,"name":"Chroococcales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":1118},{"id":469,"name":"Cyanobacteriaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":null}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1016/0031-9422(95)00778-4","structure_smiles":"C[C@@]12CC[C@@]3(C(=CCC4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]1CC(CC2)(C)C)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"gnps","external_db_code":"CCMSLIB00012086450%Suspect related to .beta.-Amyrin (predicted molecular formula SIRIUS: C28H49N3O2 / BUDDY: C28H49N3O2) with delta m/z 32.994 (putative explanation: unspecified; atomic difference: 1H,2O) [M-H2O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000579938%3%beta-amyrin-H2O"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009926231%Suspect related to .beta.-Amyrin (predicted molecular formula: C25H42O) with delta m/z -68.062 (putative explanation: Alkyl ring loss; atomic difference: -5C,-8H)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009926232%Suspect related to .beta.-Amyrin (predicted molecular formula: C17H44N7O5) with delta m/z -42.047 (putative explanation: Deisopropylation, depropylation, dealkylation|Leu/Ile->Ala substitution|Val->Gly substitution; atomic difference: -3C,-6H|-3C,-6H|-3C,-6H)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009926233%Suspect related to .beta.-Amyrin (predicted molecular formula: C24H48N2O3) with delta m/z -14.016 (putative explanation: Ala->Gly substitution|Gln->Asn substitution|Glu->Asp substitution|Leu/Ile->Val substitution|Thr->Ser substitution; atomic difference: -1C,-2H|-1C,-2H|-1C,-2H|-1C,-2H|-1C,-2H)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009926234%Suspect related to .beta.-Amyrin (predicted molecular formula: unknown) with delta m/z -3.943 (putative explanation: Cys->Val substitution; atomic difference: 2C,4H,-1S)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009926235%Suspect related to .beta.-Amyrin (predicted molecular formula: C30H48O) with delta m/z -2.016 (putative explanation: 2-amino-3-oxo-butanoic_acid|Intact disulfide bridge|Val->Pro substitution; atomic difference: -2H|-2H|-2H)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009926236%Suspect related to .beta.-Amyrin (predicted molecular formula: C23H47N5O2) with delta m/z -1.011 (putative explanation: unspecified; atomic difference: unspecified)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009926237%Suspect related to .beta.-Amyrin (predicted molecular formula: C23H49N5O2) with delta m/z 1.003 (putative explanation: C isotope; atomic difference: (13)C)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009926238%Suspect related to .beta.-Amyrin (predicted molecular formula: C27H55OS) with delta m/z 1.015 (putative explanation: unspecified; atomic difference: unspecified)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009926239%Suspect related to .beta.-Amyrin (predicted molecular formula: C29H48O2) with delta m/z 1.979 (putative explanation: Val->Thr substitution|Demethylation+hydroxylation (on same or differing sites); atomic difference: -1C,-2H,1O|1O,-1C,-2H)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009926240%Suspect related to .beta.-Amyrin (predicted molecular formula: C30H52O) with delta m/z 2.016 (putative explanation: Pro->Val substitution|reduction; atomic difference: 2H|2H)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009926241%Suspect related to .beta.-Amyrin (predicted molecular formula: C29H48N2O) with delta m/z 13.988 (putative explanation: unspecified; atomic difference: unspecified)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009926242%Suspect related to .beta.-Amyrin (predicted molecular formula: C31H52O) with delta m/z 14.016 (putative explanation: Asn->Gln substitution|Asp->Glu substitution|Gly->Ala substitution|Methylation|Ser->Thr substitution|Val->Leu/Ile substitution|chain elongation; atomic difference: 1C,2H|1C,2H|1C,2H|1C,2H|1C,2H|1C,2H|1C,2H)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009926243%Suspect related to .beta.-Amyrin (predicted molecular formula: C21H46N8O2) with delta m/z 15.995 (putative explanation: Ala->Ser substitution|Oxidation or Hydroxylation|Phe->Tyr substitution; atomic difference: 1O|1O|1O)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009926244%Suspect related to .beta.-Amyrin (predicted molecular formula: C25H52N2O4) with delta m/z 18.01 (putative explanation: Proline oxidation to 5-hydroxy-2-aminovaleric acid|water; atomic difference: 2H,1O|2H,1O)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009926245%Suspect related to .beta.-Amyrin (predicted molecular formula: C29H42O4) with delta m/z 27.92 (putative explanation: unspecified; atomic difference: unspecified)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009926246%Suspect related to .beta.-Amyrin (predicted molecular formula: C21H46N8O3) with delta m/z 31.99 (putative explanation: (Di)hydroxylation|Pro->Glu substitution|dihydroxy; atomic difference: 2O|2O|2O)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009926247%Suspect related to .beta.-Amyrin (predicted molecular formula: C28H49N3O2) with delta m/z 32.994 (putative explanation: unspecified; atomic difference: 1H,2O)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000579937%3%beta-amyrin"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012086444%Suspect related to .beta.-Amyrin (predicted molecular formula SIRIUS: C29H48N2O / BUDDY: C24H48N4O3) with delta m/z 13.988 (putative explanation: unspecified; atomic difference: unspecified) [M-H2O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012086434%Suspect related to .beta.-Amyrin (predicted molecular formula SIRIUS: C25H42O / BUDDY: C20H42N2O3) with delta m/z -68.062 (putative explanation: Alkyl ring loss; atomic difference: -5C,-8H) [M-H2O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012086435%Suspect related to .beta.-Amyrin (predicted molecular formula SIRIUS: C17H44N7O5 / BUDDY: C18H40N8O) with delta m/z -42.047 (putative explanation: Deisopropylation, depropylation, dealkylation|Leu/Ile->Ala substitution|Val->Gly substitution; atomic difference: -3C,-6H|-3C,-6H|-3C,-6H) [M-H2O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012086436%Suspect related to .beta.-Amyrin (predicted molecular formula SIRIUS: C24H48N2O3 / BUDDY: C29H48O) with delta m/z -14.016 (putative explanation: Ala->Gly substitution|Gln->Asn substitution|Glu->Asp substitution|Leu/Ile->Val substitution|Thr->Ser substitution; atomic difference: -1C,-2H|-1C,-2H|-1C,-2H|-1C,-2H|-1C,-2H) [M-H2O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012086437%Suspect related to .beta.-Amyrin (predicted molecular formula SIRIUS: unknown / BUDDY: unknown) with delta m/z -3.943 (putative explanation: Cys->Val substitution; atomic difference: 2C,4H,-1S) [M-H2O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012086438%Suspect related to .beta.-Amyrin (predicted molecular formula SIRIUS: C30H48O / BUDDY: C30H48O) with delta m/z -2.016 (putative explanation: 2-amino-3-oxo-butanoic_acid|Intact disulfide bridge|Val->Pro substitution; atomic difference: -2H|-2H|-2H) [M-H2O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012086439%Suspect related to .beta.-Amyrin (predicted molecular formula SIRIUS: C23H47N5O2 / BUDDY: C23H47N5O2) with delta m/z -1.011 (putative explanation: unspecified; atomic difference: unspecified) [M-H2O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012086440%Suspect related to .beta.-Amyrin (predicted molecular formula SIRIUS: C23H49N5O2 / BUDDY: C21H54N3O3P) with delta m/z 1.003 (putative explanation: C isotope; atomic difference: (13)C) [M-H2O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012086441%Suspect related to .beta.-Amyrin (predicted molecular formula SIRIUS: C27H55OS / BUDDY: C26H53NO3) with delta m/z 1.015 (putative explanation: unspecified; atomic difference: unspecified) [M-H2O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012086442%Suspect related to .beta.-Amyrin (predicted molecular formula SIRIUS: C29H48O2 / BUDDY: C29H48O2) with delta m/z 1.979 (putative explanation: Val->Thr substitution|Demethylation+hydroxylation (on same or differing sites); atomic difference: -1C,-2H,1O|1O,-1C,-2H) [M-H2O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012086443%Suspect related to .beta.-Amyrin (predicted molecular formula SIRIUS: C30H52O / BUDDY: C30H52O) with delta m/z 2.016 (putative explanation: Pro->Val substitution|reduction; atomic difference: 2H|2H) [M-H2O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012086445%Suspect related to .beta.-Amyrin (predicted molecular formula SIRIUS: C31H52O / BUDDY: C31H52O) with delta m/z 14.016 (putative explanation: Asn->Gln substitution|Asp->Glu substitution|Gly->Ala substitution|Methylation|Ser->Thr substitution|Val->Leu/Ile substitution|chain elongation; atomic difference: 1C,2H|1C,2H|1C,2H|1C,2H|1C,2H|1C,2H|1C,2H) [M-H2O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012086446%Suspect related to .beta.-Amyrin (predicted molecular formula SIRIUS: C21H46N8O2 / BUDDY: C25H50N2O4) with delta m/z 15.995 (putative explanation: Ala->Ser substitution|Oxidation or Hydroxylation|Phe->Tyr substitution; atomic difference: 1O|1O|1O) [M-H2O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012086447%Suspect related to .beta.-Amyrin (predicted molecular formula SIRIUS: C25H52N2O4 / BUDDY: C30H52O2) with delta m/z 18.01 (putative explanation: Proline oxidation to 5-hydroxy-2-aminovaleric acid|water; atomic difference: 2H,1O|2H,1O) [M-H2O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012086448%Suspect related to .beta.-Amyrin (predicted molecular formula SIRIUS: C29H42O4 / BUDDY: C29H42O4) with delta m/z 27.92 (putative explanation: unspecified; atomic difference: unspecified) [M-H2O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012086449%Suspect related to .beta.-Amyrin (predicted molecular formula SIRIUS: C21H46N8O3 / BUDDY: C30H50O3) with delta m/z 31.99 (putative explanation: (Di)hydroxylation|Pro->Glu substitution|dihydroxy; atomic difference: 2O|2O|2O) [M-H2O+H]+%4"},{"external_db_name":"npmrd","external_db_code":"NP0287891"},{"external_db_name":"cmmc","external_db_code":"https://cmmc-kb.gnps2.org/structurepage/?inchikey=JFSHUTJDVKUMTJ-SHRXJPJASA-N"}],"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":"CC1(C)CC[C@]2(C)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1","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=JFSHUTJDVKUMTJ-SHRXJPJASA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001553","name":"Triterpenoids","chemont_id":"CHEMONTID:0001553","description":"Terpene molecules containing six isoprene units."},"ancestors":["Alcohols and polyols","Chemical entities","Cyclic alcohols and derivatives","Hydrocarbon derivatives","Lipids and lipid-like molecules","Organic compounds","Organic oxygen compounds","Organooxygen compounds","Prenol lipids","Secondary alcohols","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 triterpenoids. These are terpene molecules containing six isoprene units.","substituents":["Triterpenoid","Cyclic alcohol","Secondary alcohol","Organic oxygen compound","Hydrocarbon derivative","Organooxygen compound","Alcohol","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/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/C0001292","name":"Cyclic alcohols and derivatives","chemont_id":"CHEMONTID:0001292","description":"Organic compounds containing an aliphatic ring substituted with at least one hydroxyl 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 homopolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["secondary alcohol (CHEBI:35681)","organic hydroxy compound (CHEBI:33822)","organic molecule (CHEBI:72695)","triterpenoid (CHEBI:36615)","chemical entity (CHEBI:24431)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","polyol (CHEBI:26191)","alcohol (CHEBI:30879)","lipid (CHEBI:18059)","ether lipid (CHEBI:64611)"],"classification_version":"2.1","predicted_lipidmaps_terms":["C30 isoprenoids (triterpenes) (PR0106)","Prenol Lipids (PR)"]},"npclassifier":{"isglycoside":false,"class_results":["Oleanane triterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Triterpenoids"]}}