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Details

Stereochemistry ABSOLUTE
Molecular Formula C24H40O4.H2O4S
Molecular Weight 490.65
Optical Activity UNSPECIFIED
Defined Stereocenters 10 / 10
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of URSODIOL SULFATE

SMILES

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

InChI

InChIKey=NTHFOQKLSZUQTR-FUXQPCDDSA-N
InChI=1S/C24H40O4.H2O4S/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26;1-5(2,3)4/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28);(H2,1,2,3,4)/t14-,15+,16-,17-,18+,19+,20+,22+,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

Molecular Formula H2O4S
Molecular Weight 98.078
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 18:20:02 UTC 2023
Edited
by admin
on Sat Dec 16 18:20:02 UTC 2023
Record UNII
84SS8Q4EEQ
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
URSODIOL SULFATE
Common Name English
CHOLAN-24-OIC ACID, 3,7-DIHYDROXY-, HYDROGEN SULFATE, (3.ALPHA.,5.BETA.,7.BETA.)-
Systematic Name English
3.ALPHA.,7.BETA.-DIHYDROXY-5.BETA.-CHOLANOIC ACID SULFATE
Systematic Name English
URSODEOXYCHOLIC ACID HYDROGEN SULFATE
Common Name English
Code System Code Type Description
PUBCHEM
163203609
Created by admin on Sat Dec 16 18:20:02 UTC 2023 , Edited by admin on Sat Dec 16 18:20:02 UTC 2023
PRIMARY
FDA UNII
84SS8Q4EEQ
Created by admin on Sat Dec 16 18:20:02 UTC 2023 , Edited by admin on Sat Dec 16 18:20:02 UTC 2023
PRIMARY
CAS
130588-30-6
Created by admin on Sat Dec 16 18:20:02 UTC 2023 , Edited by admin on Sat Dec 16 18:20:02 UTC 2023
NON-SPECIFIC STOICHIOMETRY
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