CHEBI:231313 - 7.alpha.-Hydroxy-3-oxo-4-cholestenoic acid

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name 7.alpha.-Hydroxy-3-oxo-4-cholestenoic acid
ChEBI ID CHEBI:231313
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-SLTBQWEQSA-N
SMILES O[C@H]1[C@H]2[C@H]3[C@@]([C@H](CC3)[C@@H](CCC[C@@H](C)C(O)=O)C)(CC[C@@H]2[C@@]4(C(C1)=CC(=O)CC4)C)C
Metabolite of Species Details
Homo sapiens (NCBI:txid9606) Found in feces (BTO:0000440). See: MetaboLights Study
Roles Classification
Chemical Role(s): Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 7.alpha.-Hydroxy-3-oxo-4-cholestenoic acid (CHEBI:231313) is a bile acid (CHEBI:3098)
IUPAC Name
(2R,6R)-6-[(7R,8S,9S,10R,13R,14S,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 Xref Database
62876090 ChemSpider
View more database links