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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
Inhibition of MRP1-mediated efflux in human erythrocytes by mono-anionic bile salts.
2005 Sep-Oct
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