CHEBI:179324 - 3alpha,7alpha,11alpha-Trihydroxy-12-oxo-5beta-cholan-24-oic Acid

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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 3alpha,7alpha,11alpha-Trihydroxy-12-oxo-5beta-cholan-24-oic Acid
ChEBI ID CHEBI:179324
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C24H38O6
Net Charge 0
Average Mass 422.562
Monoisotopic Mass 422.26684
InChI InChI=1S/C24H38O6/c1-12(4-7-18(27)28)15-5-6-16-19-17(26)11-13-10-14(25)8-9-23(13,2)20(19)21(29)22(30)24(15,16)3/h12-17,19-21,25-26,29H,4-11H2,1-3H3,(H,27,28)/t12-,13+,14-,15-,16+,17-,19-,20-,21+,23+,24-/m1/s1
InChIKey DUHZPNGFRJKFOH-DCZNNHDUSA-N
SMILES O[C@H]1[C@@]2([C@@]([C@@]3([C@](C1)(C[C@H](O)CC3)[H])C)([C@H](O)C(=O)[C@]4([C@]2(CC[C@@]4([C@@H](CCC(O)=O)C)[H])[H])C)[H])[H]
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 3alpha,7alpha,11alpha-Trihydroxy-12-oxo-5beta-cholan-24-oic Acid (CHEBI:179324) is a bile acid (CHEBI:3098)
IUPAC Name
(4R)-4-[(3R,5S,7R,8S,9S,10S,11S,13R,14S,17R)-3,7,11-trihydroxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
Manual Xrefs Databases
4447246 ChemSpider
LMST04010415 LIPID MAPS
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