CHEBI:181389 - (5S,8R,9S,10S,13S,17R)-17-[(2S,3S,5R)-3-Hydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

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 (5S,8R,9S,10S,13S,17R)-17-[(2S,3S,5R)-3-Hydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
ChEBI ID CHEBI:181389
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C28H48O2
Net Charge 0
Average Mass 416.690
Monoisotopic Mass 416.36543
InChI InChI=1S/C28H48O2/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/h17-20,22-26,30H,7-16H2,1-6H3/t18-,19+,20+,22+,23-,24?,25+,26+,27+,28-/m1/s1
InChIKey XGIZPVUTLMXXTK-VUBQVMJGSA-N
SMILES O[C@H]([C@H]([C@@]1([C@@]2(C([C@]3([C@@]([C@@]4([C@@](CC3)(CC(=O)CC4)[H])C)(CC2)[H])[H])CC1)C)[H])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 (5S,8R,9S,10S,13S,17R)-17-[(2S,3S,5R)-3-Hydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one (CHEBI:181389) is a bile acid (CHEBI:3098)
IUPAC Name
(5S,8R,9S,10S,13S,17R)-17-[(2S,3S,5R)-3-hydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
Manual Xrefs Databases
30792024 ChemSpider
C15797 KEGG COMPOUND
View more database links