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CHEBI:192167 - 7alpha,27-dihydroxycholestenone

ChEBI IDCHEBI:192167
ChEBI Name7alpha,27-dihydroxycholestenone
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H44O3
Net Charge0
Average Mass416.646
Monoisotopic Mass416.32905
SMILES[H][C@]12CC[C@@]3(C)[C@@]([H])(CC[C@]3([H])[C@H](C)CCCC(=C)C(=O)O)[C@]1([H])[C@H](O)CC1CCCC[C@@]12C
InChIInChI=1S/C27H44O3/c1-17(8-7-9-18(2)25(29)30)20-11-12-21-24-22(13-15-27(20,21)4)26(3)14-6-5-10-19(26)16-23(24)28/h17,19-24,28H,2,5-16H2,1,3-4H3,(H,29,30)/t17-,19?,20-,21+,22+,23-,24+,26+,27-/m1/s1
InChIKeyXEJKSEBLFRAKDR-AAQHJAISSA-N
Species of MetaboliteComponentSourceComments
Marine plankton environmental sample (ncbitaxon:632957) - MetaboLights (MTBLS4424) Found in endometabolome.
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
7alpha,27-dihydroxycholestenone (CHEBI:192167) is a bile acid (CHEBI:3098)
IUPAC Name 
(6R)-6-[(7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylideneheptanoic acid
Manual XrefsDatabases
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