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

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ChEBI Name 7alpha-hydroxy-3-oxocholest-4-en-27-oic acid
ChEBI ID CHEBI:178592
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C27H42O4
Net Charge 0
Average Mass 430.629
Monoisotopic Mass 430.30831
InChI InChI=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
InChIKey SATGKQGFUDXGAX-TYCMATEWSA-N
SMILES OC1C2C3[C@@]([C@](CC3)([C@@H](CCCC(C)C(O)=O)C)[H])(CCC2[C@@]4(C(C1)=CC(=O)CC4)C)C
Roles Classification
Chemical Role(s): Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
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ChEBI Ontology
Outgoing 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
Manual Xrefs Databases
24823400 ChemSpider
LMST04030149 LIPID MAPS
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