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CHEBI:178592 - 7alpha-hydroxy-3-oxocholest-4-en-27-oic acid

ChEBI IDCHEBI:178592
ChEBI Name7alpha-hydroxy-3-oxocholest-4-en-27-oic acid
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SubmitterMetaboLights
DownloadsMolfile
FormulaC27H42O4
Net Charge0
Average Mass430.629
Monoisotopic Mass430.30831
SMILES[H][C@]1([C@H](C)CCCC(C)C(=O)O)CCC2C3C(O)CC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C27H42O4/c1-16(6-5-7-17(2)25(30)31)20-8-9-21-24-22(11-13-27(20,21)4)26(3)12-10-19(28)14-18(26)15-23(24)29/h14,16-17,20-24,29H,5-13,15H2,1-4H3,(H,30,31)/t16-,17?,20-,21?,22?,23?,24?,26+,27-/m1/s1
InChIKeySATGKQGFUDXGAX-TYCMATEWSA-N
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-hydroxy-3-oxocholest-4-en-27-oic acid (CHEBI:178592) is a bile acid (CHEBI:3098)
IUPAC Name 
(6R)-6-[(7R,10R,13R,17R)-7-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid
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