{"id":31283,"npaid":"NPA031283","original_name":"Squalene","mol_formula":"C30H50","mol_weight":"410.7300","exact_mass":"410.3913","inchikey":"YYGNTYWPHWGJRM-AAJYLUCBSA-N","smiles":"CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C","cluster_id":36,"node_id":35,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C30H50/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h15-18,23-24H,9-14,19-22H2,1-8H3/b27-17+,28-18+,29-23+,30-24+","m_plus_h":"411.3986","m_plus_na":"433.3805","origin_reference":{"doi":"10.1016/S0031-9422(00)85700-3","pmid":null,"authors":"E. Gelpi, H. Schneider, J. Mann, J. Oró","title":"Hydrocarbons of geochemical significance in microscopic algae","journal":"Phytochemistry","year":1970,"volume":"9","issue":"3","pages":"603-612"},"origin_organism":{"id":9569,"type":"Bacterium","genus":"Unknown","species":"sp.","taxon":{"id":417,"name":"Cyanobacteria","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":1117,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1016/S0031-9422(00)85700-3","structure_smiles":"CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"gnps","external_db_code":"CCMSLIB00009959707%Suspect related to Massbank:MSJ00148 Squalene (predicted molecular formula: C16H28O3) with delta m/z -142.186 (putative explanation: unspecified; atomic difference: unspecified)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009959708%Suspect related to Massbank:MSJ00148 Squalene (predicted molecular formula: C27H44O2) with delta m/z -10.057 (putative explanation: unspecified; atomic difference: unspecified)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009959709%Suspect related to Massbank:MSJ00148 Squalene (predicted molecular formula: C25H48N2O2) 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":"CCMSLIB00009959710%Suspect related to Massbank:MSJ00148 Squalene (predicted molecular formula: C30H51N) with delta m/z 15.011 (putative explanation: ADP-ribosylation followed by conversion to hydroxamic acid via hydroxylamine|Leu/Ile->Lys substitution|Tyrosine oxidation to 2-aminotyrosine|unspecified; atomic difference: 1H,1N|1H,1N|1H,1N|1H,1N)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009959711%Suspect related to Massbank:MSJ00148 Squalene (predicted molecular formula: C24H50N4O2) 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":"CCMSLIB00009959712%Suspect related to Massbank:MSJ00148 Squalene (predicted molecular formula: C30H49NO) with delta m/z 28.991 (putative explanation: Val->Gln substitution|nitrosylation; atomic difference: -1H,1N,1O|-1H,1N,1O)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00006412348%(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyl-2,6,10,14,18,22-tetracosahexaene%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00006412349%(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyl-2,6,10,14,18,22-tetracosahexaene%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00006412372%(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyl-2,6,10,14,18,22-tetracosahexaene%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00006412373%(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyl-2,6,10,14,18,22-tetracosahexaene%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00006412396%(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyl-2,6,10,14,18,22-tetracosahexaene%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00006412397%(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyl-2,6,10,14,18,22-tetracosahexaene%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00006412420%(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyl-2,6,10,14,18,22-tetracosahexaene%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00006412421%(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyl-2,6,10,14,18,22-tetracosahexaene%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00006412444%(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyl-2,6,10,14,18,22-tetracosahexaene%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00006412445%(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyl-2,6,10,14,18,22-tetracosahexaene%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00006412468%(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyl-2,6,10,14,18,22-tetracosahexaene%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00006412469%(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyl-2,6,10,14,18,22-tetracosahexaene%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00006412492%(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyl-2,6,10,14,18,22-tetracosahexaene%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00006412493%(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyl-2,6,10,14,18,22-tetracosahexaene%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00006412515%(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyl-2,6,10,14,18,22-tetracosahexaene%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00006412516%(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyl-2,6,10,14,18,22-tetracosahexaene%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00006412539%(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyl-2,6,10,14,18,22-tetracosahexaene%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00006412540%(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyl-2,6,10,14,18,22-tetracosahexaene%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00006412563%(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyl-2,6,10,14,18,22-tetracosahexaene%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00006412564%(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyl-2,6,10,14,18,22-tetracosahexaene%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00006412587%(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyl-2,6,10,14,18,22-tetracosahexaene%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00006412588%(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyl-2,6,10,14,18,22-tetracosahexaene%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00006412611%(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyl-2,6,10,14,18,22-tetracosahexaene%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00006412612%(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyl-2,6,10,14,18,22-tetracosahexaene%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00006412635%(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyl-2,6,10,14,18,22-tetracosahexaene%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00006412636%(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyl-2,6,10,14,18,22-tetracosahexaene%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00006412657%(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyl-2,6,10,14,18,22-tetracosahexaene%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00006412658%(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyl-2,6,10,14,18,22-tetracosahexaene%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00006412681%(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyl-2,6,10,14,18,22-tetracosahexaene%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00006412682%(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyl-2,6,10,14,18,22-tetracosahexaene%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00006412705%(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyl-2,6,10,14,18,22-tetracosahexaene%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00006412728%(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyl-2,6,10,14,18,22-tetracosahexaene%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00006412729%(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyl-2,6,10,14,18,22-tetracosahexaene%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00006412752%(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyl-2,6,10,14,18,22-tetracosahexaene%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00006412753%(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyl-2,6,10,14,18,22-tetracosahexaene%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00006412775%(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyl-2,6,10,14,18,22-tetracosahexaene%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00006412795%(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyl-2,6,10,14,18,22-tetracosahexaene%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00006412796%(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyl-2,6,10,14,18,22-tetracosahexaene%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00006412818%(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyl-2,6,10,14,18,22-tetracosahexaene%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00006412819%(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyl-2,6,10,14,18,22-tetracosahexaene%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00006412840%(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyl-2,6,10,14,18,22-tetracosahexaene%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00006412841%(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyl-2,6,10,14,18,22-tetracosahexaene%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00006412862%(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyl-2,6,10,14,18,22-tetracosahexaene%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00006412863%(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyl-2,6,10,14,18,22-tetracosahexaene%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00006412885%(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyl-2,6,10,14,18,22-tetracosahexaene%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00006412886%(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyl-2,6,10,14,18,22-tetracosahexaene%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00006412909%(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyl-2,6,10,14,18,22-tetracosahexaene%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00006412910%(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyl-2,6,10,14,18,22-tetracosahexaene%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00006412932%(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyl-2,6,10,14,18,22-tetracosahexaene%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00006412933%(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyl-2,6,10,14,18,22-tetracosahexaene%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00006412955%(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyl-2,6,10,14,18,22-tetracosahexaene%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00006412956%(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyl-2,6,10,14,18,22-tetracosahexaene%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00006412978%(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyl-2,6,10,14,18,22-tetracosahexaene%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00006412979%(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyl-2,6,10,14,18,22-tetracosahexaene%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00006413002%(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyl-2,6,10,14,18,22-tetracosahexaene%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00006413003%(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyl-2,6,10,14,18,22-tetracosahexaene%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00006413026%(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyl-2,6,10,14,18,22-tetracosahexaene%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00006413027%(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyl-2,6,10,14,18,22-tetracosahexaene%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00006578053%(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyl-2,6,10,14,18,22-tetracosahexaene%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00006578054%(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyl-2,6,10,14,18,22-tetracosahexaene%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00006578075%(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyl-2,6,10,14,18,22-tetracosahexaene%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00006578076%(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyl-2,6,10,14,18,22-tetracosahexaene%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00006578097%(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyl-2,6,10,14,18,22-tetracosahexaene%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00006578098%(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyl-2,6,10,14,18,22-tetracosahexaene%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00006578103%(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyl-2,6,10,14,18,22-tetracosahexaene%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00006578104%(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyl-2,6,10,14,18,22-tetracosahexaene%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00006578125%(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyl-2,6,10,14,18,22-tetracosahexaene%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00006578126%(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyl-2,6,10,14,18,22-tetracosahexaene%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00006578136%(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyl-2,6,10,14,18,22-tetracosahexaene%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00006578137%(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyl-2,6,10,14,18,22-tetracosahexaene%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00006578142%(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyl-2,6,10,14,18,22-tetracosahexaene%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00006578143%(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyl-2,6,10,14,18,22-tetracosahexaene%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00006578164%(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyl-2,6,10,14,18,22-tetracosahexaene%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00006578165%(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyl-2,6,10,14,18,22-tetracosahexaene%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00006578186%(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyl-2,6,10,14,18,22-tetracosahexaene%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00006578187%(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyl-2,6,10,14,18,22-tetracosahexaene%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00006578192%(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyl-2,6,10,14,18,22-tetracosahexaene%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00006578193%(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyl-2,6,10,14,18,22-tetracosahexaene%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00006578210%(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyl-2,6,10,14,18,22-tetracosahexaene%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00006578211%(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyl-2,6,10,14,18,22-tetracosahexaene%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00006578224%(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyl-2,6,10,14,18,22-tetracosahexaene%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00006578225%(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyl-2,6,10,14,18,22-tetracosahexaene%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00006578230%(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyl-2,6,10,14,18,22-tetracosahexaene%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00006578231%(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyl-2,6,10,14,18,22-tetracosahexaene%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00006578256%(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyl-2,6,10,14,18,22-tetracosahexaene%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00006578257%(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyl-2,6,10,14,18,22-tetracosahexaene%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00006578258%(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyl-2,6,10,14,18,22-tetracosahexaene%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00006578264%(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyl-2,6,10,14,18,22-tetracosahexaene%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00006578270%(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyl-2,6,10,14,18,22-tetracosahexaene%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005777305%Massbank:MSJ00148 Squalene%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000425046%HMDB:HMDB00256-443 Squalene%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000426289%HMDB:HMDB00256-444 Squalene%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000426388%HMDB:HMDB00256-442 Squalene%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012119910%Suspect related to Massbank:MSJ00148 Squalene (predicted molecular formula SIRIUS: C16H28O3 / BUDDY: C16H28O3) with delta m/z -142.186 (putative explanation: unspecified; atomic difference: unspecified) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012119911%Suspect related to Massbank:MSJ00148 Squalene (predicted molecular formula SIRIUS: C27H44O2 / BUDDY: C27H44O2) with delta m/z -10.057 (putative explanation: unspecified; atomic difference: unspecified) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012119912%Suspect related to Massbank:MSJ00148 Squalene (predicted molecular formula SIRIUS: C25H48N2O2 / BUDDY: C30H48) 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+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012119913%Suspect related to Massbank:MSJ00148 Squalene (predicted molecular formula SIRIUS: C30H51N / BUDDY: C30H51N) with delta m/z 15.011 (putative explanation: ADP-ribosylation followed by conversion to hydroxamic acid via hydroxylamine|Leu/Ile->Lys substitution|Tyrosine oxidation to 2-aminotyrosine|unspecified; atomic difference: 1H,1N|1H,1N|1H,1N|1H,1N) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012119914%Suspect related to Massbank:MSJ00148 Squalene (predicted molecular formula SIRIUS: C24H50N4O2 / BUDDY: C30H50O) with delta m/z 15.995 (putative explanation: Ala->Ser substitution|Oxidation or Hydroxylation|Phe->Tyr substitution; atomic difference: 1O|1O|1O) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012119915%Suspect related to Massbank:MSJ00148 Squalene (predicted molecular formula SIRIUS: C30H49NO / BUDDY: C30H49NO) with delta m/z 28.991 (putative explanation: Val->Gln substitution|nitrosylation; atomic difference: -1H,1N,1O|-1H,1N,1O) [M+H]+%4"}],"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)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C","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=YYGNTYWPHWGJRM-AAJYLUCBSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001553","name":"Triterpenoids","chemont_id":"CHEMONTID:0001553","description":"Terpene molecules containing six isoprene units."},"ancestors":["Acyclic olefins","Branched unsaturated hydrocarbons","Chemical entities","Hydrocarbons","Lipids and lipid-like molecules","Olefins","Organic compounds","Prenol lipids","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","Branched unsaturated hydrocarbon","Unsaturated aliphatic hydrocarbon","Unsaturated hydrocarbon","Olefin","Acyclic olefin","Hydrocarbon","Aliphatic acyclic 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/C0004622","name":"Branched unsaturated hydrocarbons","chemont_id":"CHEMONTID:0004622","description":"Hydrocarbons that contains one or more unsaturated carbon atoms, and an aliphatic branch."},{"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."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002839","name":"Acyclic olefins","chemont_id":"CHEMONTID:0002839","description":"Olefins that do not contain a ring in their structure."}],"molecular_framework":"Aliphatic acyclic compounds","external_descriptors":[{"source":"CHEBI","source_id":"CHEBI:15440","annotations":["triterpene"]},{"source":"KEGG","source_id":"C00751","annotations":["Acyclic triterpenoids","Liner triterpenes"]},{"source":"LIPID MAPS","source_id":"LMPR0106010002","annotations":["Acyclic triterpenoids"]}],"predicted_chebi_terms":["hydrocarbon (CHEBI:24632)","acyclic olefin (CHEBI:33645)","triterpenoid (CHEBI:36615)","chemical entity (CHEBI:24431)","organic molecule (CHEBI:72695)","olefin (CHEBI:33641)","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":["Acyclic triterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Triterpenoids"]}}