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Details

Stereochemistry ABSOLUTE
Molecular Formula C24H40O6S
Molecular Weight 456.6378
Optical Activity UNSPECIFIED
Defined Stereocenters 9 / 9
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of SULFOLITHOCHOLIC ACID

SMILES

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

InChI

InChIKey=AXDXVEYHEODSPN-HVATVPOCSA-N
InChI=1S/C24H40O6S/c1-15(4-9-22(25)26)19-7-8-20-18-6-5-16-14-17(30-31(27,28)29)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21H,4-14H2,1-3H3,(H,25,26)(H,27,28,29)/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1

HIDE SMILES / InChI

Molecular Formula C24H40O6S
Molecular Weight 456.6378
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 9 / 9
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

PubMed

PubMed

TitleDatePubMed
Inhibition of hepatic and extrahepatic glutathione S-transferases by primary and secondary bile acids.
1986 Jan 15
Selective activity of several cholic acid derivatives against human immunodeficiency virus replication in vitro.
1989
Substance Class Chemical
Created
by admin
on Sat Jun 26 16:02:11 UTC 2021
Edited
by admin
on Sat Jun 26 16:02:11 UTC 2021
Record UNII
0ENK5NMI1I
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
SULFOLITHOCHOLIC ACID
Common Name English
(3.ALPHA.,5.BETA.)-3-(SULFOOXY)CHOLAN-24-OIC ACID
Systematic Name English
LITHOCHOLIC ACID, 3-SULFATE
Common Name English
(4R)-4-((3R,5R,8R,9S,10S,13R,14S,17R)-10,13-DIMETHYL-3-SULFOOXY-2,3,4,5,6,7,8,9,11,12,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA(A)PHENANTHREN-17-YL)PENTANOIC ACID
Common Name English
LITHOCHOLIC ACID SULFATE
Common Name English
3-HYDROXY-CHOLAN-24-OIC ACID, 3-SULFATE (3-.ALPHA., 5-.BETA.)
Common Name English
(R)-4-((3R,5R,8R,9S,10S,13R,14S,17R)-10,13-DIMETHYL-3-(SULFOOXY)HEXADECAHYDRO-1H-CYCLOPENTA(A)PHENANTHREN-17-YL)PENTANOIC ACID
Common Name English
LITHOCHOLIC ACID 3-O-SULFATE
Common Name English
LITHOCHOLIC ACID 3.ALPHA.-SULFATE
Common Name English
3.ALPHA.-SULFATE-5.BETA.-CHOLAN-24-OIC ACID
Common Name English
CHOLAN-24-OIC ACID, 3-(SULFOOXY)-, (3.ALPHA.,5.BETA.)-
Common Name English
3.ALPHA.-SULFOOXY-5.BETA.-CHOLAN-24-OIC ACID
Systematic Name English
Code System Code Type Description
FDA UNII
0ENK5NMI1I
Created by admin on Sat Jun 26 16:02:12 UTC 2021 , Edited by admin on Sat Jun 26 16:02:12 UTC 2021
PRIMARY
CAS
34669-57-3
Created by admin on Sat Jun 26 16:02:12 UTC 2021 , Edited by admin on Sat Jun 26 16:02:12 UTC 2021
PRIMARY
PUBCHEM
451489
Created by admin on Sat Jun 26 16:02:12 UTC 2021 , Edited by admin on Sat Jun 26 16:02:12 UTC 2021
PRIMARY
Related Record Type Details
PARENT -> METABOLITE
Unit: micromole/g creatinine; LCA-sulfate in urine of gallstone patients given UDCA (n=6; 750mg/day [250mg in the morning, 500mg in the evening] for 2 to 3 weeks); Control (n=6): 0.4 micromole/g creatinine
IN-VIVO
URINE
PARENT -> METABOLITE
BILE