CHEBI:172987 - 22-oxo-cholest-5-en-3beta-ol

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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 22-oxo-cholest-5-en-3beta-ol
ChEBI ID CHEBI:172987
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C27H44O2
Net Charge 0
Average Mass 400.647
Monoisotopic Mass 400.33413
InChI InChI=1S/C27H44O2/c1-17(2)6-11-25(29)18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h7,17-18,20-24,28H,6,8-16H2,1-5H3/t18-,20-,21?,22+,23?,24?,26-,27+/m0/s1
InChIKey ZJIBAMHOAQWYSE-DXSXNZIASA-N
SMILES O[C@@H]1CC=2[C@@](C3C(C4[C@@]([C@](CC4)([C@H](C)C(=O)CCC(C)C)[H])(CC3)C)CC2)(CC1)C
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Found in brain (BTO:0000142). of strain C57BL/6J [EFO:0000606] 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 22-oxo-cholest-5-en-3beta-ol (CHEBI:172987) is a bile acid (CHEBI:3098)
IUPAC Name
(2S)-2-[(3S,10R,13S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylheptan-3-one
Manual Xref Database
LMST01010387 LIPID MAPS
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