{"id":17774,"npaid":"NPA017774","original_name":"Brassicasterol","mol_formula":"C28H46O","mol_weight":"398.6750","exact_mass":"398.3549","inchikey":"OILXMJHPFNGGTO-KDISEMKTSA-N","smiles":"C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2CC=C4[C@@]3(CC[C@@H](C4)O)C)C","cluster_id":2318,"node_id":163,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-9,18-20,22-26,29H,10-17H2,1-6H3/b8-7+/t19-,20+,22-,23?,24+,25-,26-,27-,28+/m0/s1","m_plus_h":"399.3622","m_plus_na":"421.3441","origin_reference":{"doi":"10.1016/s0039-128x(96)00121-3","pmid":8910974,"authors":"Harki, E; Klaebe, A; Talou, T; Dargent, R","title":"Identification and quantification of Tuber melanosporum Vitt. sterols","journal":"Steroids","year":1996,"volume":"61","issue":"10","pages":"609-612"},"origin_organism":{"id":2776,"type":"Fungus","genus":"Tuber","species":"indicum","taxon":{"id":1288,"name":"Tuber","rank":"genus","taxon_db":"mycobank","external_id":"5629","ncbi_id":36048,"ancestors":[{"id":599,"name":"Eukarya","rank":"domain","taxon_db":"mycobank","external_id":"0","ncbi_id":2759},{"id":600,"name":"Fungi","rank":"kingdom","taxon_db":"mycobank","external_id":"90157","ncbi_id":4751},{"id":617,"name":"Ascomycota","rank":"phylum","taxon_db":"mycobank","external_id":"90031","ncbi_id":4890},{"id":1269,"name":"Pezizomycetes","rank":"class","taxon_db":"mycobank","external_id":"501493","ncbi_id":147549},{"id":1270,"name":"Pezizales","rank":"order","taxon_db":"mycobank","external_id":"90494","ncbi_id":5185},{"id":1287,"name":"Tuberaceae","rank":"family","taxon_db":"mycobank","external_id":"81502","ncbi_id":40289}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1016/s0039-128x(96)00121-3","structure_smiles":"C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2CC=C4[C@@]3(CC[C@@H](C4)O)C)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"gnps","external_db_code":"CCMSLIB00012103636%Suspect related to Brassicasterol (predicted molecular formula SIRIUS: C22H46N4O3 / BUDDY: C24H50N2OS) with delta m/z 16.01 (putative explanation: Asp->Met substitution; atomic difference: 1C,4H,-2O,1S) [M-H2O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000213288%3%Massbank:FFF00119&Brassicasterol"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000213290%3%Massbank:FFF00120&Brassicasterol"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000213292%3%Massbank:FFF00121&Brassicasterol"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000213294%3%Massbank:FFF00122&Brassicasterol"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000213296%3%Massbank:FFF00123&Brassicasterol"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000217558%3%ReSpect:PS080201&Brassicasterol|Ergosta-5,22(E)-dien-3beta-ol|5,22-Cholestadien-24beta-methyl-3beta-ol|Ergosta-5,22-dien-3-ol"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000213286%3%Massbank:FFF00118&Brassicasterol"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00006581892%brassicasterol%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009943409%Suspect related to Brassicasterol (predicted molecular formula: unknown) with delta m/z -40.067 (putative explanation: unspecified; atomic difference: unspecified)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009943372%Suspect related to Brassicasterol (predicted molecular formula: unknown) with delta m/z -54.047 (putative explanation: nan (reverse); atomic difference: -4C,-6H)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009943373%Suspect related to Brassicasterol (predicted molecular formula: unknown) with delta m/z -52.03 (putative explanation: nan (reverse); atomic difference: -4C,-4H)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009943374%Suspect related to Brassicasterol (predicted molecular formula: unknown) 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":"CCMSLIB00009943375%Suspect related to Brassicasterol (predicted molecular formula: unknown) with delta m/z -40.032 (putative explanation: Descyclopropyl, dealkenation|Pro->Gly substitution; atomic difference: -3C,-4H|-3C,-4H)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009943376%Suspect related to Brassicasterol (predicted molecular formula: unknown) with delta m/z -36.037 (putative explanation: unspecified; atomic difference: unspecified)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009943377%Suspect related to Brassicasterol (predicted molecular formula: unknown) with delta m/z -26.015 (putative explanation: Alkyl loss (typically partial loss from ring)|Pro->Ala substitution; atomic difference: -2C,-2H|-2C,-2H)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009943378%Suspect related to Brassicasterol (predicted molecular formula: unknown) with delta m/z -24.037 (putative explanation: unspecified; atomic difference: unspecified)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009943379%Suspect related to Brassicasterol (predicted molecular formula: unknown) with delta m/z -23.999 (putative explanation: nan (reverse); atomic difference: -2C)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009943380%Suspect related to Brassicasterol (predicted molecular formula: unknown) with delta m/z -18.026 (putative explanation: Loss of ammonia (15N)|Phe->Glu substitution; atomic difference: -3H,-1N[15]|-4C,-2H,2O)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009943381%Suspect related to Brassicasterol (predicted molecular formula: unknown) with delta m/z -16.015 (putative explanation: Met->Asp substitution; atomic difference: -1C,-4H,2O,-1S)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009943382%Suspect related to Brassicasterol (predicted molecular formula: unknown) 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":"CCMSLIB00009943383%Suspect related to Brassicasterol (predicted molecular formula: unknown) with delta m/z -12.0 (putative explanation: formaldehyde adduct (reverse)|methylation and reduction (reverse)|nan (reverse); atomic difference: -1C|-1C|-1C)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009943384%Suspect related to Brassicasterol (predicted molecular formula: unknown) with delta m/z -2.032 (putative explanation: unspecified; atomic difference: unspecified)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009943385%Suspect related to Brassicasterol (predicted molecular formula: unknown) 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":"CCMSLIB00009943386%Suspect related to Brassicasterol (predicted molecular formula: unknown) with delta m/z 2.016 (putative explanation: Pro->Val substitution|reduction; atomic difference: 2H|2H)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009943387%Suspect related to Brassicasterol (predicted molecular formula: unknown) with delta m/z 3.958 (putative explanation: unspecified; atomic difference: unspecified)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009943388%Suspect related to Brassicasterol (predicted molecular formula: unknown) with delta m/z 3.995 (putative explanation: Pro->Thr substitution|tryptophan oxidation to kynurenin|Oxidative cleavage; atomic difference: -1C,1O|-1C,1O|1O,-1C)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009943389%Suspect related to Brassicasterol (predicted molecular formula: unknown) with delta m/z 11.945 (putative explanation: unspecified; atomic difference: unspecified)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009943390%Suspect related to Brassicasterol (predicted molecular formula: unknown) with delta m/z 11.984 (putative explanation: unspecified; atomic difference: unspecified)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009943391%Suspect related to Brassicasterol (predicted molecular formula: unknown) with delta m/z 12.0 (putative explanation: formaldehyde adduct|methylation and reduction|unspecified; atomic difference: 1C|1C|1C)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009943392%Suspect related to Brassicasterol (predicted molecular formula: unknown) 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":"CCMSLIB00009943393%Suspect related to Brassicasterol (predicted molecular formula: unknown) with delta m/z 24.0 (putative explanation: unspecified; atomic difference: 2C)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009943394%Suspect related to Brassicasterol (predicted molecular formula: unknown) with delta m/z 26.016 (putative explanation: Acetaldehyde +26|Ala->Pro substitution|unspecified; atomic difference: 2C,2H|2C,2H|2C,2H)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009943395%Suspect related to Brassicasterol (predicted molecular formula: unknown) with delta m/z 28.031 (putative explanation: Acetaldehyde +28|Ala->Val substitution|Cys->Met substitution|Ethylation|di-Methylation; atomic difference: 2C,4H|2C,4H|2C,4H|2C,4H|2C,4H)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009943396%Suspect related to Brassicasterol (predicted molecular formula: unknown) with delta m/z 39.994 (putative explanation: extra OH sodium adduct|Glyoxal-derived hydroimiadazolone|S-carbamoylmethylcysteine cyclization (N-terminus)|unspecified; atomic difference: 1H,1O|2C,1O|2C,1O|2C,1O)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009943397%Suspect related to Brassicasterol (predicted molecular formula: unknown) with delta m/z 44.026 (putative explanation: Ethanolation|Gly->Thr substitution|PEG repeat unit|unspecified; atomic difference: 2C,4H,1O|2C,4H,1O|2C,4H,1O|2H,3N)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009943398%Suspect related to Brassicasterol (predicted molecular formula: unknown) with delta m/z 56.007 (putative explanation: unspecified; atomic difference: unspecified)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009943399%Suspect related to Brassicasterol (predicted molecular formula: unknown) with delta m/z 68.063 (putative explanation: Piperidination|unspecified; atomic difference: 5C,8H|5C,8H)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009943400%Suspect related to Brassicasterol (predicted molecular formula: unknown) with delta m/z 70.078 (putative explanation: Labeling transglutaminase substrate on glutamine side chain|unspecified; atomic difference: 5C,10H|5C,10H)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009943401%Suspect related to Brassicasterol (predicted molecular formula: unknown) with delta m/z 84.094 (putative explanation: unspecified; atomic difference: unspecified)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009943402%Suspect related to Brassicasterol (predicted molecular formula: unknown) with delta m/z 94.079 (putative explanation: unspecified; atomic difference: unspecified)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009943403%Suspect related to Brassicasterol (predicted molecular formula: unknown) with delta m/z 96.001 (putative explanation: unspecified; atomic difference: unspecified)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009943404%Suspect related to Brassicasterol (predicted molecular formula: unknown) with delta m/z 98.073 (putative explanation: Acetone chemical artifact; atomic difference: 6C,10H,1O)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009943405%Suspect related to Brassicasterol (predicted molecular formula: unknown) with delta m/z 98.109 (putative explanation: unspecified; atomic difference: unspecified)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009943406%Suspect related to Brassicasterol (predicted molecular formula: unknown) with delta m/z 110.11 (putative explanation: unspecified; atomic difference: unspecified)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009943407%Suspect related to Brassicasterol (predicted molecular formula: unknown) with delta m/z 140.083 (putative explanation: unspecified; atomic difference: unspecified)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009943408%Suspect related to Brassicasterol (predicted molecular formula: unknown) with delta m/z -66.046 (putative explanation: unspecified; atomic difference: unspecified)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009943410%Suspect related to Brassicasterol (predicted molecular formula: unknown) with delta m/z -26.015 (putative explanation: Alkyl loss (typically partial loss from ring)|Pro->Ala substitution; atomic difference: -2C,-2H|-2C,-2H)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009943411%Suspect related to Brassicasterol (predicted molecular formula: unknown) 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":"CCMSLIB00009943412%Suspect related to Brassicasterol (predicted molecular formula: unknown) with delta m/z -3.018 (putative explanation: C isotope and reduction (reverse)|Trideuteration (reverse); atomic difference: -(13)C,-2H|3H,-3H[2])%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009943413%Suspect related to Brassicasterol (predicted molecular formula: unknown) 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":"CCMSLIB00009943414%Suspect related to Brassicasterol (predicted molecular formula: unknown) with delta m/z 2.016 (putative explanation: Pro->Val substitution|reduction; atomic difference: 2H|2H)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009943415%Suspect related to Brassicasterol (predicted molecular formula: unknown) with delta m/z 16.031 (putative explanation: Pro->Leu/Ile substitution|unspecified; atomic difference: 1C,4H|1C,4H)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009943416%Suspect related to Brassicasterol (predicted molecular formula: unknown) with delta m/z 26.016 (putative explanation: Acetaldehyde +26|Ala->Pro substitution|unspecified; atomic difference: 2C,2H|2C,2H|2C,2H)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009943417%Suspect related to Brassicasterol (predicted molecular formula: unknown) with delta m/z 28.031 (putative explanation: Acetaldehyde +28|Ala->Val substitution|Cys->Met substitution|Ethylation|di-Methylation; atomic difference: 2C,4H|2C,4H|2C,4H|2C,4H|2C,4H)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009943418%Suspect related to Brassicasterol (predicted molecular formula: unknown) with delta m/z 112.125 (putative explanation: unspecified; atomic difference: unspecified)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009943419%Suspect related to Brassicasterol (predicted molecular formula: unknown) with delta m/z 142.099 (putative explanation: unspecified; atomic difference: unspecified)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009943420%Suspect related to Brassicasterol (predicted molecular formula: unknown) with delta m/z 168.114 (putative explanation: unspecified; atomic difference: unspecified)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009943421%Suspect related to Brassicasterol (predicted molecular formula: C21H32O) with delta m/z -98.108 (putative explanation: unspecified; atomic difference: unspecified)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009943422%Suspect related to Brassicasterol (predicted molecular formula: C21H36O2) with delta m/z -96.093 (putative explanation: unspecified; atomic difference: unspecified)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009943423%Suspect related to Brassicasterol (predicted molecular formula: C26H40O) with delta m/z -30.047 (putative explanation: nan (reverse); atomic difference: -2C,-6H)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009943424%Suspect related to Brassicasterol (predicted molecular formula: C22H40O5) with delta m/z -14.071 (putative explanation: unspecified; atomic difference: unspecified)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009943425%Suspect related to Brassicasterol (predicted molecular formula: C27H44O) 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":"CCMSLIB00009943426%Suspect related to Brassicasterol (predicted molecular formula: C27H46O) with delta m/z -12.0 (putative explanation: formaldehyde adduct (reverse)|methylation and reduction (reverse)|nan (reverse); atomic difference: -1C|-1C|-1C)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009943427%Suspect related to Brassicasterol (predicted molecular formula: C22H47N2O3) with delta m/z -11.004 (putative explanation: unspecified; atomic difference: unspecified)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009943428%Suspect related to Brassicasterol (predicted molecular formula: C27H44O2) 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":"CCMSLIB00009943429%Suspect related to Brassicasterol (predicted molecular formula: C26H44N2O) with delta m/z 1.999 (putative explanation: S isotope|Cl isotope|Br isotope|Glu->Met substitution; atomic difference: (34)S|(37)Cl|(81)Br|2H,-2O,1S)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009943430%Suspect related to Brassicasterol (predicted molecular formula: C23H49N2O3) with delta m/z 3.02 (putative explanation: C isotope and reduction|Trideuteration; atomic difference: (13)C,2H|-3H,3H[2])%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009943431%Suspect related to Brassicasterol (predicted molecular formula: C27H46O2) with delta m/z 3.995 (putative explanation: Pro->Thr substitution|tryptophan oxidation to kynurenin|Oxidative cleavage; atomic difference: -1C,1O|-1C,1O|1O,-1C)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009943432%Suspect related to Brassicasterol (predicted molecular formula: C23H48N4O2) 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":"CCMSLIB00009943433%Suspect related to Brassicasterol (predicted molecular formula: C22H46N4O3) with delta m/z 16.01 (putative explanation: Asp->Met substitution; atomic difference: 1C,4H,-2O,1S)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005755633%Massbank:PS080201 5,22-Cholestadien-24beta-methyl-3beta-ol|Ergosta-5,22-dien-3-ol|Ergosta-5,22(E)-dien-3beta-ol|Brassicasterol%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012103594%Suspect related to Brassicasterol (predicted molecular formula SIRIUS: unknown / BUDDY: C29H46O) with delta m/z 12.0 (putative explanation: formaldehyde adduct|methylation and reduction|unspecified; atomic difference: 1C|1C|1C) [M-C6H14O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012103575%Suspect related to Brassicasterol (predicted molecular formula SIRIUS: unknown / BUDDY: C24H40O) with delta m/z -54.047 (putative explanation: nan (reverse); atomic difference: -4C,-6H) [M-C6H14O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012103576%Suspect related to Brassicasterol (predicted molecular formula SIRIUS: unknown / BUDDY: C24H42O) with delta m/z -52.03 (putative explanation: nan (reverse); atomic difference: -4C,-4H) [M-C6H14O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012103577%Suspect related to Brassicasterol (predicted molecular formula SIRIUS: unknown / BUDDY: C25H40O) 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-C6H14O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012103578%Suspect related to Brassicasterol (predicted molecular formula SIRIUS: unknown / BUDDY: C25H42O) with delta m/z -40.032 (putative explanation: Descyclopropyl, dealkenation|Pro->Gly substitution; atomic difference: -3C,-4H|-3C,-4H) [M-C6H14O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012103579%Suspect related to Brassicasterol (predicted molecular formula SIRIUS: unknown / BUDDY: C24H42O2) with delta m/z -36.037 (putative explanation: unspecified; atomic difference: unspecified) [M-C6H14O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012103580%Suspect related to Brassicasterol (predicted molecular formula SIRIUS: unknown / BUDDY: C26H44O) with delta m/z -26.015 (putative explanation: Alkyl loss (typically partial loss from ring)|Pro->Ala substitution; atomic difference: -2C,-2H|-2C,-2H) [M-C6H14O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012103581%Suspect related to Brassicasterol (predicted molecular formula SIRIUS: unknown / BUDDY: C25H42O2) with delta m/z -24.037 (putative explanation: unspecified; atomic difference: unspecified) [M-C6H14O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012103582%Suspect related to Brassicasterol (predicted molecular formula SIRIUS: unknown / BUDDY: C26H46O) with delta m/z -23.999 (putative explanation: nan (reverse); atomic difference: -2C) [M-C6H14O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012103583%Suspect related to Brassicasterol (predicted molecular formula SIRIUS: unknown / BUDDY: C24H44O3) with delta m/z -18.026 (putative explanation: Loss of ammonia (15N)|Phe->Glu substitution; atomic difference: -3H,-1N[15]|-4C,-2H,2O) [M-C6H14O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012103584%Suspect related to Brassicasterol (predicted molecular formula SIRIUS: unknown / BUDDY: C24H46O3) with delta m/z -16.015 (putative explanation: Met->Asp substitution; atomic difference: -1C,-4H,2O,-1S) [M-C6H14O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012103585%Suspect related to Brassicasterol (predicted molecular formula SIRIUS: unknown / BUDDY: C27H44O) 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-C6H14O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012103586%Suspect related to Brassicasterol (predicted molecular formula SIRIUS: unknown / BUDDY: C27H46O) with delta m/z -12.0 (putative explanation: formaldehyde adduct (reverse)|methylation and reduction (reverse)|nan (reverse); atomic difference: -1C|-1C|-1C) [M-C6H14O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012103587%Suspect related to Brassicasterol (predicted molecular formula SIRIUS: unknown / BUDDY: C24H44O4) with delta m/z -2.032 (putative explanation: unspecified; atomic difference: unspecified) [M-C6H14O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012103588%Suspect related to Brassicasterol (predicted molecular formula SIRIUS: unknown / BUDDY: C27H44O2) 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-C6H14O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012103589%Suspect related to Brassicasterol (predicted molecular formula SIRIUS: unknown / BUDDY: C28H48O) with delta m/z 2.016 (putative explanation: Pro->Val substitution|reduction; atomic difference: 2H|2H) [M-C6H14O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012103590%Suspect related to Brassicasterol (predicted molecular formula SIRIUS: unknown / BUDDY: C26H42O3) with delta m/z 3.958 (putative explanation: unspecified; atomic difference: unspecified) [M-C6H14O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012103591%Suspect related to Brassicasterol (predicted molecular formula SIRIUS: unknown / BUDDY: C27H46O2) with delta m/z 3.995 (putative explanation: Pro->Thr substitution|tryptophan oxidation to kynurenin|Oxidative cleavage; atomic difference: -1C,1O|-1C,1O|1O,-1C) [M-C6H14O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012103592%Suspect related to Brassicasterol (predicted molecular formula SIRIUS: unknown / BUDDY: C24H42O5) with delta m/z 11.945 (putative explanation: unspecified; atomic difference: unspecified) [M-C6H14O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012103593%Suspect related to Brassicasterol (predicted molecular formula SIRIUS: unknown / BUDDY: C25H46O4) with delta m/z 11.984 (putative explanation: unspecified; atomic difference: unspecified) [M-C6H14O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012103595%Suspect related to Brassicasterol (predicted molecular formula SIRIUS: unknown / BUDDY: C28H48O2) with delta m/z 18.01 (putative explanation: Proline oxidation to 5-hydroxy-2-aminovaleric acid|water; atomic difference: 2H,1O|2H,1O) [M-C6H14O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012103596%Suspect related to Brassicasterol (predicted molecular formula SIRIUS: unknown / BUDDY: C30H46O) with delta m/z 24.0 (putative explanation: unspecified; atomic difference: 2C) [M-C6H14O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012103597%Suspect related to Brassicasterol (predicted molecular formula SIRIUS: unknown / BUDDY: C30H48O) with delta m/z 26.016 (putative explanation: Acetaldehyde +26|Ala->Pro substitution|unspecified; atomic difference: 2C,2H|2C,2H|2C,2H) [M-C6H14O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012103598%Suspect related to Brassicasterol (predicted molecular formula SIRIUS: unknown / BUDDY: C30H50O) with delta m/z 28.031 (putative explanation: Acetaldehyde +28|Ala->Val substitution|Cys->Met substitution|Ethylation|di-Methylation; atomic difference: 2C,4H|2C,4H|2C,4H|2C,4H|2C,4H) [M-C6H14O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012103599%Suspect related to Brassicasterol (predicted molecular formula SIRIUS: unknown / BUDDY: C30H46O2) with delta m/z 39.994 (putative explanation: extra OH sodium adduct|Glyoxal-derived hydroimiadazolone|S-carbamoylmethylcysteine cyclization (N-terminus)|unspecified; atomic difference: 1H,1O|2C,1O|2C,1O|2C,1O) [M-C6H14O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012103600%Suspect related to Brassicasterol (predicted molecular formula SIRIUS: unknown / BUDDY: C30H50O2) with delta m/z 44.026 (putative explanation: Ethanolation|Gly->Thr substitution|PEG repeat unit|unspecified; atomic difference: 2C,4H,1O|2C,4H,1O|2C,4H,1O|2H,3N) [M-C6H14O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012103601%Suspect related to Brassicasterol (predicted molecular formula SIRIUS: unknown / BUDDY: C27H50O5) with delta m/z 56.007 (putative explanation: unspecified; atomic difference: unspecified) [M-C6H14O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012103602%Suspect related to Brassicasterol (predicted molecular formula SIRIUS: unknown / BUDDY: C33H54O) with delta m/z 68.063 (putative explanation: Piperidination|unspecified; atomic difference: 5C,8H|5C,8H) [M-C6H14O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012103603%Suspect related to Brassicasterol (predicted molecular formula SIRIUS: unknown / BUDDY: C33H56O) with delta m/z 70.078 (putative explanation: Labeling transglutaminase substrate on glutamine side chain|unspecified; atomic difference: 5C,10H|5C,10H) [M-C6H14O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012103604%Suspect related to Brassicasterol (predicted molecular formula SIRIUS: unknown / BUDDY: C34H58O) with delta m/z 84.094 (putative explanation: unspecified; atomic difference: unspecified) [M-C6H14O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012103605%Suspect related to Brassicasterol (predicted molecular formula SIRIUS: unknown / BUDDY: C35H56O) with delta m/z 94.079 (putative explanation: unspecified; atomic difference: unspecified) [M-C6H14O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012103606%Suspect related to Brassicasterol (predicted molecular formula SIRIUS: unknown / BUDDY: C29H50O6) with delta m/z 96.001 (putative explanation: unspecified; atomic difference: unspecified) [M-C6H14O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012103607%Suspect related to Brassicasterol (predicted molecular formula SIRIUS: unknown / BUDDY: C34H56O2) with delta m/z 98.073 (putative explanation: Acetone chemical artifact; atomic difference: 6C,10H,1O) [M-C6H14O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012103608%Suspect related to Brassicasterol (predicted molecular formula SIRIUS: unknown / BUDDY: C35H60O) with delta m/z 98.109 (putative explanation: unspecified; atomic difference: unspecified) [M-C6H14O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012103609%Suspect related to Brassicasterol (predicted molecular formula SIRIUS: unknown / BUDDY: C36H60O) with delta m/z 110.11 (putative explanation: unspecified; atomic difference: unspecified) [M-C6H14O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012103610%Suspect related to Brassicasterol (predicted molecular formula SIRIUS: unknown / BUDDY: C36H58O3) with delta m/z 140.083 (putative explanation: unspecified; atomic difference: unspecified) [M-C6H14O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012103611%Suspect related to Brassicasterol (predicted molecular formula SIRIUS: unknown / BUDDY: C23H40O) with delta m/z -66.046 (putative explanation: unspecified; atomic difference: unspecified) [M-C9H20O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012103612%Suspect related to Brassicasterol (predicted molecular formula SIRIUS: unknown / BUDDY: C24H38O2) with delta m/z -40.067 (putative explanation: unspecified; atomic difference: unspecified) [M-C9H20O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012103613%Suspect related to Brassicasterol (predicted molecular formula SIRIUS: unknown / BUDDY: C26H44O) with delta m/z -26.015 (putative explanation: Alkyl loss (typically partial loss from ring)|Pro->Ala substitution; atomic difference: -2C,-2H|-2C,-2H) [M-C9H20O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012103614%Suspect related to Brassicasterol (predicted molecular formula SIRIUS: unknown / BUDDY: C27H44O) 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-C9H20O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012103615%Suspect related to Brassicasterol (predicted molecular formula SIRIUS: unknown / BUDDY: C19H45N3O5) with delta m/z -3.018 (putative explanation: C isotope and reduction (reverse)|Trideuteration (reverse); atomic difference: -(13)C,-2H|3H,-3H[2]) [M-C9H20O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012103616%Suspect related to Brassicasterol (predicted molecular formula SIRIUS: unknown / BUDDY: C28H44O) 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-C9H20O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012103617%Suspect related to Brassicasterol (predicted molecular formula SIRIUS: unknown / BUDDY: C28H48O) with delta m/z 2.016 (putative explanation: Pro->Val substitution|reduction; atomic difference: 2H|2H) [M-C9H20O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012103618%Suspect related to Brassicasterol (predicted molecular formula SIRIUS: unknown / BUDDY: C29H50O) with delta m/z 16.031 (putative explanation: Pro->Leu/Ile substitution|unspecified; atomic difference: 1C,4H|1C,4H) [M-C9H20O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012103619%Suspect related to Brassicasterol (predicted molecular formula SIRIUS: unknown / BUDDY: C30H48O) with delta m/z 26.016 (putative explanation: Acetaldehyde +26|Ala->Pro substitution|unspecified; atomic difference: 2C,2H|2C,2H|2C,2H) [M-C9H20O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012103620%Suspect related to Brassicasterol (predicted molecular formula SIRIUS: unknown / BUDDY: C30H50O) with delta m/z 28.031 (putative explanation: Acetaldehyde +28|Ala->Val substitution|Cys->Met substitution|Ethylation|di-Methylation; atomic difference: 2C,4H|2C,4H|2C,4H|2C,4H|2C,4H) [M-C9H20O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012103621%Suspect related to Brassicasterol (predicted molecular formula SIRIUS: unknown / BUDDY: C36H62O) with delta m/z 112.125 (putative explanation: unspecified; atomic difference: unspecified) [M-C9H20O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012103622%Suspect related to Brassicasterol (predicted molecular formula SIRIUS: unknown / BUDDY: C36H60O3) with delta m/z 142.099 (putative explanation: unspecified; atomic difference: unspecified) [M-C9H20O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012103623%Suspect related to Brassicasterol (predicted molecular formula SIRIUS: unknown / BUDDY: C38H62O3) with delta m/z 168.114 (putative explanation: unspecified; atomic difference: unspecified) [M-C9H20O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012103624%Suspect related to Brassicasterol (predicted molecular formula SIRIUS: C21H32O / BUDDY: C21H32O) with delta m/z -98.108 (putative explanation: unspecified; atomic difference: unspecified) [M-H2O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012103625%Suspect related to Brassicasterol (predicted molecular formula SIRIUS: C21H36O2 / BUDDY: C21H34O) with delta m/z -96.093 (putative explanation: unspecified; atomic difference: unspecified) [M-H2O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012103626%Suspect related to Brassicasterol (predicted molecular formula SIRIUS: C26H40O / BUDDY: C26H40O) with delta m/z -30.047 (putative explanation: nan (reverse); atomic difference: -2C,-6H) [M-H2O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012103627%Suspect related to Brassicasterol (predicted molecular formula SIRIUS: C22H40O5 / BUDDY: C22H40O5) with delta m/z -14.071 (putative explanation: unspecified; atomic difference: unspecified) [M-H2O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012103628%Suspect related to Brassicasterol (predicted molecular formula SIRIUS: C27H44O / BUDDY: C27H44O) 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":"CCMSLIB00012103629%Suspect related to Brassicasterol (predicted molecular formula SIRIUS: C27H46O / BUDDY: C27H46O) with delta m/z -12.0 (putative explanation: formaldehyde adduct (reverse)|methylation and reduction (reverse)|nan (reverse); atomic difference: -1C|-1C|-1C) [M-H2O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012103630%Suspect related to Brassicasterol (predicted molecular formula SIRIUS: C22H47N2O3 / BUDDY: C20H45N5O2) with delta m/z -11.004 (putative explanation: unspecified; atomic difference: unspecified) [M-H2O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012103631%Suspect related to Brassicasterol (predicted molecular formula SIRIUS: C27H44O2 / BUDDY: C27H44O2) 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":"CCMSLIB00012103632%Suspect related to Brassicasterol (predicted molecular formula SIRIUS: C26H44N2O / BUDDY: C26H44N2O) with delta m/z 1.999 (putative explanation: S isotope|Cl isotope|Br isotope|Glu->Met substitution; atomic difference: (34)S|(37)Cl|(81)Br|2H,-2O,1S) [M-H2O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012103633%Suspect related to Brassicasterol (predicted molecular formula SIRIUS: C23H49N2O3 / BUDDY: C21H47N5O2) with delta m/z 3.02 (putative explanation: C isotope and reduction|Trideuteration; atomic difference: (13)C,2H|-3H,3H[2]) [M-H2O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012103634%Suspect related to Brassicasterol (predicted molecular formula SIRIUS: C27H46O2 / BUDDY: C27H46O2) with delta m/z 3.995 (putative explanation: Pro->Thr substitution|tryptophan oxidation to kynurenin|Oxidative cleavage; atomic difference: -1C,1O|-1C,1O|1O,-1C) [M-H2O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012103635%Suspect related to Brassicasterol (predicted molecular formula SIRIUS: C23H48N4O2 / BUDDY: C29H48O) 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":"npmrd","external_db_code":"NP0023288"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000258","name":"Steroids and steroid derivatives","chemont_id":"CHEMONTID:0000258","description":"Compounds based on the cyclopenta[a]phenanthrene carbon skeleton, partially or completely hydrogenated; there are usually methyl groups at C-10 and C-13, and often an alkyl group at C-17. By extension, one or more bond scissions, ring expansions and/or ring contractions of the skeleton may have occurred."},"smiles":"CC(C)[C@@H](C)\\C=C\\[C@@H](C)[C@H]1CC[C@H]2C3CC=C4C[C@@H](O)CC[C@]4(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=OILXMJHPFNGGTO-KDISEMKTSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003567","name":"Ergostane steroids","chemont_id":"CHEMONTID:0003567","description":"Steroids with a structure based on the ergostane skeleton, which arises from the methylation of cholestane at the 24-position."},"ancestors":["3-beta-hydroxy delta-5-steroids","3-beta-hydroxysteroids","3-hydroxy delta-5-steroids","3-hydroxysteroids","Alcohols and polyols","Chemical entities","Cyclic alcohols and derivatives","Delta-5-steroids","Ergostane steroids","Ergosterols and derivatives","Hydrocarbon derivatives","Hydroxysteroids","Lipids and lipid-like molecules","Organic compounds","Organic oxygen compounds","Organooxygen compounds","Secondary alcohols","Steroids and steroid 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 ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a  derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton.","substituents":["Ergosterol-skeleton","3-beta-hydroxysteroid","3-beta-hydroxy-delta-5-steroid","Hydroxysteroid","3-hydroxysteroid","3-hydroxy-delta-5-steroid","Delta-5-steroid","Cyclic alcohol","Secondary alcohol","Organic oxygen compound","Hydrocarbon derivative","Organooxygen compound","Alcohol","Aliphatic homopolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001403","name":"Ergosterols and derivatives","chemont_id":"CHEMONTID:0001403","description":"Steroids containing ergosta-5,7,22-trien-3beta-ol or a  derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003233","name":"3-beta-hydroxysteroids","chemont_id":"CHEMONTID:0003233","description":"Steroids carrying a beta-hydroxyl group at the 3-position of the steroid backbone."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003226","name":"3-beta-hydroxy delta-5-steroids","chemont_id":"CHEMONTID:0003226","description":"3beta-hydroxy steroids containing a double bond between positions 5 and 6."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002979","name":"Delta-5-steroids","chemont_id":"CHEMONTID:0002979","description":"Steroids containing a double bond between positions 5 and 6."},{"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":["3beta-hydroxy steroid (CHEBI:36836)","steroid (CHEBI:35341)","secondary alcohol (CHEBI:35681)","organic hydroxy compound (CHEBI:33822)","organic molecule (CHEBI:72695)","ergostanoid (CHEBI:50403)","chemical entity (CHEBI:24431)","lipid (CHEBI:18059)","hydroxy steroid (CHEBI:35350)","3-hydroxy steroid (CHEBI:36834)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","polyol (CHEBI:26191)","alcohol (CHEBI:30879)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Sterol Lipids (ST)","Ergosterols and C24-methyl derivatives (ST0103)"]},"npclassifier":{"isglycoside":false,"class_results":["Cholestane steroids","Ergostane steroids"],"pathway_results":["Terpenoids"],"superclass_results":["Steroids"]}}