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

Details

Stereochemistry ABSOLUTE
Molecular Formula C24H38O5
Molecular Weight 406.5555
Optical Activity UNSPECIFIED
Defined Stereocenters 10 / 10
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 3-DEHYDROCHOLIC ACID

SMILES

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

InChI

InChIKey=OEKUSRBIIZNLHZ-DJDNIQJZSA-N
InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-20,22,26-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1

HIDE SMILES / InChI

Approval Year

Name Type Language
3-DEHYDROCHOLIC ACID
Common Name English
7.ALPHA.,12.ALPHA.-DIHYDROXY-3-OXO-5.BETA.-CHOLAN-24-OIC ACID
Systematic Name English
3-OXO-7A,12A-DIHYDROXY-5B-CHOLANIC ACID
Systematic Name English
7.ALPHA.,12.ALPHA.-DIHYDROXY-3-OXO-5.BETA.-CHOLANOIC ACID
Systematic Name English
3-KETOCHOLIC ACID
Common Name English
3-KETO-7.ALPHA.,12.ALPHA.-DIHYDROXY-5.BETA.-CHOLANIC ACID
Systematic Name English
CHOLAN-24-OIC ACID, 7,12-DIHYDROXY-3-OXO-, (5.BETA.,7.ALPHA.,12.ALPHA.)-
Systematic Name English
Code System Code Type Description
FDA UNII
NFU5ZM6X6V
Created by admin on Sat Dec 16 16:46:14 GMT 2023 , Edited by admin on Sat Dec 16 16:46:14 GMT 2023
PRIMARY
CHEBI
88108
Created by admin on Sat Dec 16 16:46:14 GMT 2023 , Edited by admin on Sat Dec 16 16:46:14 GMT 2023
PRIMARY
CAS
2304-89-4
Created by admin on Sat Dec 16 16:46:14 GMT 2023 , Edited by admin on Sat Dec 16 16:46:14 GMT 2023
PRIMARY
PUBCHEM
5283956
Created by admin on Sat Dec 16 16:46:14 GMT 2023 , Edited by admin on Sat Dec 16 16:46:14 GMT 2023
PRIMARY
EPA CompTox
DTXSID801316583
Created by admin on Sat Dec 16 16:46:14 GMT 2023 , Edited by admin on Sat Dec 16 16:46:14 GMT 2023
PRIMARY