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Details

Stereochemistry ABSOLUTE
Molecular Formula C24H40O7S
Molecular Weight 472.635
Optical Activity UNSPECIFIED
Defined Stereocenters 10 / 10
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of URSODEOXYCHOLIC ACID 3-SULFATE

SMILES

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

InChI

InChIKey=WHMOBEGYTDWMIG-UZVSRGJWSA-N
InChI=1S/C24H40O7S/c1-14(4-7-21(26)27)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(31-32(28,29)30)12-15(23)13-20(22)25/h14-20,22,25H,4-13H2,1-3H3,(H,26,27)(H,28,29,30)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1

HIDE SMILES / InChI

Molecular Formula C24H40O7S
Molecular Weight 472.635
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 9 / 10
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 09:30:16 UTC 2023
Edited
by admin
on Sat Dec 16 09:30:16 UTC 2023
Record UNII
DU92KW9SWV
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
URSODEOXYCHOLIC ACID 3-SULFATE
Common Name English
CHOLAN-24-OIC ACID, 7-HYDROXY-3-(SULFOOXY)-, (3.ALPHA.,5.BETA.,7.BETA.)-
Common Name English
(4R)-4-((3R,5R,7S,8R,9S,10S,13R,14S,17R)-7-HYDROXY-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
(3.ALPHA.,5.BETA.,7.BETA.)-7-HYDROXY-3-(SULFOOXY)CHOLAN-24-OIC ACID
Common Name English
Code System Code Type Description
FDA UNII
DU92KW9SWV
Created by admin on Sat Dec 16 09:30:16 UTC 2023 , Edited by admin on Sat Dec 16 09:30:16 UTC 2023
PRIMARY
PUBCHEM
9826093
Created by admin on Sat Dec 16 09:30:16 UTC 2023 , Edited by admin on Sat Dec 16 09:30:16 UTC 2023
PRIMARY
EPA CompTox
DTXSID501306757
Created by admin on Sat Dec 16 09:30:16 UTC 2023 , Edited by admin on Sat Dec 16 09:30:16 UTC 2023
PRIMARY
CAS
68780-73-4
Created by admin on Sat Dec 16 09:30:16 UTC 2023 , Edited by admin on Sat Dec 16 09:30:16 UTC 2023
PRIMARY
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