CHEBI:166715 - 3beta,6alpha,7beta-Trihydroxy-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 3beta,6alpha,7beta-Trihydroxy-5beta-cholan-24-oic acid
ChEBI ID CHEBI:166715
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C24H40O5
Net Charge 0
Average Mass 408.579
Monoisotopic Mass 408.28757
InChI InChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/t13-,14+,15-,16+,17+,18+,20+,21-,22-,23-,24-/m1/s1
InChIKey DKPMWHFRUGMUKF-UEARECNKSA-N
SMILES O[C@@H]1[C@]2([C@]3([C@@]([C@](CC3)([C@@H](CCC(O)=O)C)[H])(CC[C@@]2([C@@]4([C@]([C@H]1O)(C[C@@H](O)CC4)[H])C)[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 )
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ChEBI Ontology
Outgoing 3beta,6alpha,7beta-Trihydroxy-5beta-cholan-24-oic acid (CHEBI:166715) is a bile acid (CHEBI:3098)
IUPAC Name
(4R)-4-[(3S,5R,6R,7R,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
Manual Xrefs Databases
4446943 ChemSpider
LMST04010069 LIPID MAPS
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