U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ABSOLUTE
Molecular Formula C24H40O5
Molecular Weight 408.5714
Optical Activity UNSPECIFIED
Defined Stereocenters 11 / 11
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 1.BETA.-HYDROXYDEOXYCHOLIC ACID

SMILES

[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)C[C@@H](O)[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC(O)=O

InChI

InChIKey=DAKYVYUAVGJDRK-FPUZENINSA-N
InChI=1S/C24H40O5/c1-13(4-9-22(28)29)17-7-8-18-16-6-5-14-10-15(25)11-20(26)23(14,2)19(16)12-21(27)24(17,18)3/h13-21,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14-,15+,16+,17-,18+,19+,20-,21+,23+,24-/m1/s1

HIDE SMILES / InChI

Approval Year

Name Type Language
1.BETA.-HYDROXYDEOXYCHOLIC ACID
Common Name English
1.BETA.,3.ALPHA.,12.ALPHA.-TRIHYDROXY-5.BETA.-CHOLANOIC ACID
Systematic Name English
CHOLAN-24-OIC ACID, 1,3,12-TRIHYDROXY-, (1.BETA.,3.ALPHA.,5.BETA.,12.ALPHA.)-
Common Name English
1.BETA.,3.ALPHA.,12.ALPHA.-TRIHYDROXY-5.BETA.-CHOLAN-24-OIC ACID
Systematic Name English
1 .BETA., 3.ALPHA., 12.ALPHA.-TRIHYDROXY-5.BETA.-CHOLANOIC ACID
Systematic Name English
Code System Code Type Description
FDA UNII
HTY43X1B1P
Created by admin on Sat Dec 16 10:21:14 GMT 2023 , Edited by admin on Sat Dec 16 10:21:14 GMT 2023
PRIMARY
PUBCHEM
5283850
Created by admin on Sat Dec 16 10:21:14 GMT 2023 , Edited by admin on Sat Dec 16 10:21:14 GMT 2023
PRIMARY
CAS
80434-32-8
Created by admin on Sat Dec 16 10:21:14 GMT 2023 , Edited by admin on Sat Dec 16 10:21:14 GMT 2023
PRIMARY
EPA CompTox
DTXSID101311413
Created by admin on Sat Dec 16 10:21:14 GMT 2023 , Edited by admin on Sat Dec 16 10:21:14 GMT 2023
PRIMARY