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

Details

Stereochemistry ABSOLUTE
Molecular Formula C24H40O4
Molecular Weight 392.572
Optical Activity UNSPECIFIED
Defined Stereocenters 10 / 10
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 3.BETA.-DEOXYCHOLIC ACID

SMILES

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

InChI

InChIKey=KXGVEGMKQFWNSR-OFYXWCICSA-N
InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17+,18-,19+,20+,21+,23+,24-/m1/s1

HIDE SMILES / InChI

Molecular Formula C24H40O4
Molecular Weight 392.572
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 10 / 10
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 12:38:39 GMT 2023
Edited
by admin
on Sat Dec 16 12:38:39 GMT 2023
Record UNII
XRK5CBU04Y
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
3.BETA.-DEOXYCHOLIC ACID
Common Name English
5.BETA.-CHOLANIC ACID-3.BETA.,12.ALPHA.-DIOL
Common Name English
(3.BETA.,5.BETA.,12.ALPHA.)-3,12-DIHYDROXYCHOLAN-24-OIC ACID
Systematic Name English
3-EPIDEOXYCHOLIC ACID
Common Name English
CHOLAN-24-OIC ACID, 3,12-DIHYDROXY-, (3.BETA.,5.BETA.,12.ALPHA.)-
Systematic Name English
5.BETA.-CHOLAN-24-OIC ACID, 3.BETA.,12.ALPHA.-DIHYDROXY-
Systematic Name English
Code System Code Type Description
CAS
570-63-8
Created by admin on Sat Dec 16 12:38:39 GMT 2023 , Edited by admin on Sat Dec 16 12:38:39 GMT 2023
PRIMARY
PUBCHEM
160530
Created by admin on Sat Dec 16 12:38:39 GMT 2023 , Edited by admin on Sat Dec 16 12:38:39 GMT 2023
PRIMARY
FDA UNII
XRK5CBU04Y
Created by admin on Sat Dec 16 12:38:39 GMT 2023 , Edited by admin on Sat Dec 16 12:38:39 GMT 2023
PRIMARY
CHEBI
88098
Created by admin on Sat Dec 16 12:38:39 GMT 2023 , Edited by admin on Sat Dec 16 12:38:39 GMT 2023
PRIMARY
EPA CompTox
DTXSID701297449
Created by admin on Sat Dec 16 12:38:39 GMT 2023 , Edited by admin on Sat Dec 16 12:38:39 GMT 2023
PRIMARY