CHEBI:175321 - (22Alpha)-hydroxy-campest-4-en-3-one

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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 (22Alpha)-hydroxy-campest-4-en-3-one
ChEBI ID CHEBI:175321
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C28H46O2
Net Charge 0
Average Mass 414.674
Monoisotopic Mass 414.34978
InChI InChI=1S/C28H46O2/c1-17(2)18(3)15-26(30)19(4)23-9-10-24-22-8-7-20-16-21(29)11-13-27(20,5)25(22)12-14-28(23,24)6/h16-19,22-26,30H,7-15H2,1-6H3/t18-,19+,22?,23?,24?,25?,26+,27+,28-/m1/s1
InChIKey FMFAICDKESPFNH-HSKWBYRYSA-N
SMILES O[C@H]([C@H](C1[C@@]2(C(C3C([C@@]4(C(CC3)=CC(=O)CC4)C)CC2)CC1)C)C)C[C@H](C(C)C)C
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 (22Alpha)-hydroxy-campest-4-en-3-one (CHEBI:175321) is a bile acid (CHEBI:3098)
IUPAC Name
(10R,13S)-17-[(2S,3S,5R)-3-hydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
Manual Xref Database
HMDB0012113 HMDB
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