{"id":2084,"npaid":"NPA002084","original_name":"5a-Cholestan-3beta-ol","mol_formula":"C27H48O","mol_weight":"388.6800","exact_mass":"388.3705","inchikey":"QYIXCDOBOSTCEI-LFBIJMMSSA-N","smiles":"C[C@H](CCCC(C)C)[C@H]1CCC2[C@@]1(CCC3C2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C","cluster_id":1279,"node_id":163,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C27H48O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25,28H,6-17H2,1-5H3/t19-,20+,21+,22?,23-,24?,25?,26+,27-/m1/s1","m_plus_h":"389.3778","m_plus_na":"411.3597","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@H](CCCC(C)C)[C@H]1CCC2[C@@]1(CCC3C2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"gnps","external_db_code":"CCMSLIB00012104393%Suspect related to Cholestan-3-ol, (3.alpha.,5.beta.)- (predicted molecular formula SIRIUS: C22H38O / BUDDY: C22H38O) with delta m/z -70.078 (putative explanation: Labeling transglutaminase substrate on glutamine side chain (reverse)|nan (reverse); atomic difference: -5C,-10H|-5C,-10H) [M-H2O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000213092%3%Massbank:FFF00008&Coprostanol"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000213094%3%Massbank:FFF00009&Coprostanol"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000213097%3%Massbank:FFF00011&Coprostanol"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000213099%3%Massbank:FFF00012&Coprostanol"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000213101%3%Massbank:FFF00013&Coprostanol"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000213103%3%Massbank:FFF00014&Coprostanol"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000213105%3%Massbank:FFF00016&Epicoprostanol"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000213107%3%Massbank:FFF00017&Epicoprostanol"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000213111%3%Massbank:FFF00019&Epicoprostanol"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000213113%3%Massbank:FFF00020&Epicoprostanol"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000213115%3%Massbank:FFF00021&Epicoprostanol"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000213141%3%Massbank:FFF00036&Cholestanol"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000213143%3%Massbank:FFF00037&Cholestanol"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000213145%3%Massbank:FFF00038&Cholestanol"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000213147%3%Massbank:FFF00039&Cholestanol"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000213149%3%Massbank:FFF00040&Cholestanol"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000213151%3%Massbank:FFF00041&Cholestanol"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000213346%3%Massbank:FFF00152&Epicholestanol"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000213348%3%Massbank:FFF00153&Epicholestanol"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000213350%3%Massbank:FFF00154&Epicholestanol"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000213352%3%Massbank:FFF00155&Epicholestanol"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000213354%3%Massbank:FFF00156&Epicholestanol"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000213356%3%Massbank:FFF00157&Epicholestanol"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004690444%3%5Alpha-Cholestanol"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004690445%3%5Alpha-Cholestanol"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004690446%3%5Alpha-Cholestanol"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004690447%3%5Alpha-Cholestanol"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004704810%3%5Alpha-Cholestanol"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004704811%3%5Alpha-Cholestanol"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004704812%3%5Alpha-Cholestanol"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004704813%3%5Alpha-Cholestanol"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004704814%3%5Alpha-Cholestanol"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004704815%3%5Alpha-Cholestanol"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004704816%3%5Alpha-Cholestanol"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004704817%3%5Alpha-Cholestanol"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004704818%3%5Alpha-Cholestanol"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000425284%3%HMDB:HMDB00908-1296&5alpha-Cholestanol"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000425480%3%HMDB:HMDB00908-1295&5alpha-Cholestanol"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000427098%3%HMDB:HMDB00908-1297&5alpha-Cholestanol"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009944206%Suspect related to Cholestan-3-ol, (3.alpha.,5.beta.)- (predicted molecular formula: C30H50O) with delta m/z 38.015 (putative explanation: Acrolein addition +38|unspecified; atomic difference: 3C,2H|3C,2H)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009944189%Suspect related to Cholestan-3-ol, (3.alpha.,5.beta.)- (predicted molecular formula: C18H32O2) with delta m/z -108.129 (putative explanation: unspecified; atomic difference: unspecified)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009944190%Suspect related to Cholestan-3-ol, (3.alpha.,5.beta.)- (predicted molecular formula: C22H38O) with delta m/z -70.078 (putative explanation: Labeling transglutaminase substrate on glutamine side chain (reverse)|nan (reverse); atomic difference: -5C,-10H|-5C,-10H)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009944191%Suspect related to Cholestan-3-ol, (3.alpha.,5.beta.)- (predicted molecular formula: C21H34O2) with delta m/z -52.104 (putative explanation: unspecified; atomic difference: unspecified)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009944192%Suspect related to Cholestan-3-ol, (3.alpha.,5.beta.)- (predicted molecular formula: C20H41NO3) with delta m/z -45.057 (putative explanation: nan (reverse); atomic difference: -2C,-7H,-1N)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009944193%Suspect related to Cholestan-3-ol, (3.alpha.,5.beta.)- (predicted molecular formula: C24H38O2) with delta m/z -30.085 (putative explanation: unspecified; atomic difference: unspecified)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009944194%Suspect related to Cholestan-3-ol, (3.alpha.,5.beta.)- (predicted molecular formula: C21H40O5) with delta m/z -16.092 (putative explanation: unspecified; atomic difference: unspecified)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009944195%Suspect related to Cholestan-3-ol, (3.alpha.,5.beta.)- (predicted molecular formula: C21H42O5) with delta m/z -14.071 (putative explanation: unspecified; atomic difference: unspecified)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009944196%Suspect related to Cholestan-3-ol, (3.alpha.,5.beta.)- (predicted molecular formula: C9H31N11O3) with delta m/z -12.073 (putative explanation: unspecified; atomic difference: unspecified)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009944197%Suspect related to Cholestan-3-ol, (3.alpha.,5.beta.)- (predicted molecular formula: C27H46O) 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":"CCMSLIB00009944198%Suspect related to Cholestan-3-ol, (3.alpha.,5.beta.)- (predicted molecular formula: C20H42N2O5) with delta m/z 1.942 (putative explanation: Leu/Ile->Asp substitution|Dealkylation (desethyl/didesmethyl) + carboxylation; atomic difference: -2C,-6H,2O|2C,6H,-2O)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009944199%Suspect related to Cholestan-3-ol, (3.alpha.,5.beta.)- (predicted molecular formula: C27H44O2) with delta m/z 11.964 (putative explanation: unspecified; atomic difference: unspecified)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009944200%Suspect related to Cholestan-3-ol, (3.alpha.,5.beta.)- (predicted molecular formula: C28H48O) 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":"CCMSLIB00009944201%Suspect related to Cholestan-3-ol, (3.alpha.,5.beta.)- (predicted molecular formula: C23H46O5) with delta m/z 13.964 (putative explanation: unspecified; atomic difference: unspecified)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009944202%Suspect related to Cholestan-3-ol, (3.alpha.,5.beta.)- (predicted molecular formula: C20H48N7O) 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":"CCMSLIB00009944203%Suspect related to Cholestan-3-ol, (3.alpha.,5.beta.)- (predicted molecular formula: C29H50O) 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":"CCMSLIB00009944204%Suspect related to Cholestan-3-ol, (3.alpha.,5.beta.)- (predicted molecular formula: C28H48O2) with delta m/z 27.995 (putative explanation: Formylation|Ser->Asp substitution|Thr->Glu substitution; atomic difference: 1C,1O|1C,1O|1C,1O)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009944205%Suspect related to Cholestan-3-ol, (3.alpha.,5.beta.)- (predicted molecular formula: C29H52O) 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":"CCMSLIB00009944207%Suspect related to Cholestan-3-ol, (3.alpha.,5.beta.)- (predicted molecular formula: C29H48O2) 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":"CCMSLIB00009944208%Suspect related to Cholestan-3-ol, (3.alpha.,5.beta.)- (predicted molecular formula: C25H52N2O3) with delta m/z 40.031 (putative explanation: Gly->Pro substitution|Propionaldehyde +40|unspecified; atomic difference: 3C,4H|3C,4H|3C,4H)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009944209%Suspect related to Cholestan-3-ol, (3.alpha.,5.beta.)- (predicted molecular formula: C30H50O2) with delta m/z 54.01 (putative explanation: unspecified|Alkene fragment of DSSO crosslinker|MDA adduct +54|Methylglyoxal-derived hydroimidazolone|unspecified; atomic difference: 1C,3N|3C,2H,1O|3C,2H,1O|3C,2H,1O|3C,2H,1O)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012104411%Suspect related to Cholestan-3-ol, (3.alpha.,5.beta.)- (predicted molecular formula SIRIUS: C25H52N2O3 / BUDDY: C30H52O) with delta m/z 40.031 (putative explanation: Gly->Pro substitution|Propionaldehyde +40|unspecified; atomic difference: 3C,4H|3C,4H|3C,4H) [M-H2O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012104412%Suspect related to Cholestan-3-ol, (3.alpha.,5.beta.)- (predicted molecular formula SIRIUS: C30H50O2 / BUDDY: C30H50O2) with delta m/z 54.01 (putative explanation: unspecified|Alkene fragment of DSSO crosslinker|MDA adduct +54|Methylglyoxal-derived hydroimidazolone|unspecified; atomic difference: 1C,3N|3C,2H,1O|3C,2H,1O|3C,2H,1O|3C,2H,1O) [M-H2O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012104392%Suspect related to Cholestan-3-ol, (3.alpha.,5.beta.)- (predicted molecular formula SIRIUS: C18H32O2 / BUDDY: C18H32O2) with delta m/z -108.129 (putative explanation: unspecified; atomic difference: unspecified) [M-H2O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000213109%3%Massbank:FFF00018&Epicoprostanol"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012104394%Suspect related to Cholestan-3-ol, (3.alpha.,5.beta.)- (predicted molecular formula SIRIUS: C21H34O2 / BUDDY: C21H36O3) with delta m/z -52.104 (putative explanation: unspecified; atomic difference: unspecified) [M-H2O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012104395%Suspect related to Cholestan-3-ol, (3.alpha.,5.beta.)- (predicted molecular formula SIRIUS: C20H41NO3 / BUDDY: C20H41NO3) with delta m/z -45.057 (putative explanation: nan (reverse); atomic difference: -2C,-7H,-1N) [M-H2O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012104396%Suspect related to Cholestan-3-ol, (3.alpha.,5.beta.)- (predicted molecular formula SIRIUS: C24H38O2 / BUDDY: C24H38O2) with delta m/z -30.085 (putative explanation: unspecified; atomic difference: unspecified) [M-H2O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012104397%Suspect related to Cholestan-3-ol, (3.alpha.,5.beta.)- (predicted molecular formula SIRIUS: C21H40O5 / BUDDY: C20H40N2O2S) with delta m/z -16.092 (putative explanation: unspecified; atomic difference: unspecified) [M-H2O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012104398%Suspect related to Cholestan-3-ol, (3.alpha.,5.beta.)- (predicted molecular formula SIRIUS: C21H42O5 / BUDDY: C21H42O5) with delta m/z -14.071 (putative explanation: unspecified; atomic difference: unspecified) [M-H2O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012104399%Suspect related to Cholestan-3-ol, (3.alpha.,5.beta.)- (predicted molecular formula SIRIUS: C9H31N11O3 / BUDDY: C24H40O3) with delta m/z -12.073 (putative explanation: unspecified; atomic difference: unspecified) [M-H2O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012104400%Suspect related to Cholestan-3-ol, (3.alpha.,5.beta.)- (predicted molecular formula SIRIUS: C27H46O / BUDDY: C27H46O) 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":"CCMSLIB00012104401%Suspect related to Cholestan-3-ol, (3.alpha.,5.beta.)- (predicted molecular formula SIRIUS: C20H42N2O5 / BUDDY: C25H42O3) with delta m/z 1.942 (putative explanation: Leu/Ile->Asp substitution|Dealkylation (desethyl/didesmethyl) + carboxylation; atomic difference: -2C,-6H,2O|2C,6H,-2O) [M-H2O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012104402%Suspect related to Cholestan-3-ol, (3.alpha.,5.beta.)- (predicted molecular formula SIRIUS: C27H44O2 / BUDDY: C27H44O2) with delta m/z 11.964 (putative explanation: unspecified; atomic difference: unspecified) [M-H2O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012104403%Suspect related to Cholestan-3-ol, (3.alpha.,5.beta.)- (predicted molecular formula SIRIUS: C28H48O / BUDDY: C28H48O) with delta m/z 12.0 (putative explanation: formaldehyde adduct|methylation and reduction|unspecified; atomic difference: 1C|1C|1C) [M-H2O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012104404%Suspect related to Cholestan-3-ol, (3.alpha.,5.beta.)- (predicted molecular formula SIRIUS: C23H46O5 / BUDDY: C23H46O5) with delta m/z 13.964 (putative explanation: unspecified; atomic difference: unspecified) [M-H2O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012104405%Suspect related to Cholestan-3-ol, (3.alpha.,5.beta.)- (predicted molecular formula SIRIUS: C20H48N7O / BUDDY: C28H50O) 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":"CCMSLIB00012104406%Suspect related to Cholestan-3-ol, (3.alpha.,5.beta.)- (predicted molecular formula SIRIUS: C29H50O / BUDDY: C29H50O) with delta m/z 26.016 (putative explanation: Acetaldehyde +26|Ala->Pro substitution|unspecified; atomic difference: 2C,2H|2C,2H|2C,2H) [M-H2O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012104407%Suspect related to Cholestan-3-ol, (3.alpha.,5.beta.)- (predicted molecular formula SIRIUS: C28H48O2 / BUDDY: C28H48O2) with delta m/z 27.995 (putative explanation: Formylation|Ser->Asp substitution|Thr->Glu substitution; atomic difference: 1C,1O|1C,1O|1C,1O) [M-H2O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012104408%Suspect related to Cholestan-3-ol, (3.alpha.,5.beta.)- (predicted molecular formula SIRIUS: C29H52O / BUDDY: C29H52O) 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-H2O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012104409%Suspect related to Cholestan-3-ol, (3.alpha.,5.beta.)- (predicted molecular formula SIRIUS: C30H50O / BUDDY: C30H50O) with delta m/z 38.015 (putative explanation: Acrolein addition +38|unspecified; atomic difference: 3C,2H|3C,2H) [M-H2O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012104410%Suspect related to Cholestan-3-ol, (3.alpha.,5.beta.)- (predicted molecular formula SIRIUS: C29H48O2 / BUDDY: C29H48O2) 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-H2O+H]+%4"},{"external_db_name":"npmrd","external_db_code":"NP0305593"},{"external_db_name":"cmmc","external_db_code":"https://cmmc-kb.gnps2.org/structurepage/?inchikey=QYIXCDOBOSTCEI-LFBIJMMSSA-N"}],"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)CCC[C@@H](C)[C@H]1CCC2C3CC[C@H]4C[C@@H](O)CC[C@]4(C)C3CC[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=QYIXCDOBOSTCEI-LFBIJMMSSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003566","name":"Cholestane steroids","chemont_id":"CHEMONTID:0003566","description":"Steroids with a structure containing the 27-carbon cholestane skeleton."},"ancestors":["3-beta-hydroxysteroids","3-hydroxysteroids","Alcohols and polyols","Chemical entities","Cholestane steroids","Cholesterols and derivatives","Cyclic alcohols 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 cholesterols and derivatives. These are compounds containing a 3-hydroxylated cholestane core.","substituents":["Cholesterol-skeleton","Cholesterol","3-beta-hydroxysteroid","Hydroxysteroid","3-hydroxysteroid","Cyclic alcohol","Secondary alcohol","Organic oxygen compound","Hydrocarbon derivative","Organooxygen compound","Alcohol","Aliphatic homopolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001469","name":"Cholesterols and derivatives","chemont_id":"CHEMONTID:0001469","description":"Compounds containing a 3-hydroxylated cholestane core."},"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/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)","secondary alcohol (CHEBI:35681)","organic hydroxy compound (CHEBI:33822)","organic molecule (CHEBI:72695)","cholestanoid (CHEBI:50401)","chemical entity (CHEBI:24431)","lipid (CHEBI:18059)","steroid (CHEBI:35341)","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)","Cholesterol and derivatives (ST0101)"]},"npclassifier":{"isglycoside":false,"class_results":["Cholestane steroids"],"pathway_results":["Terpenoids"],"superclass_results":["Steroids"]}}