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Details

Stereochemistry ABSOLUTE
Molecular Formula 2C24H39O4.Mg
Molecular Weight 807.4331
Optical Activity UNSPECIFIED
Defined Stereocenters 20 / 20
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of CHENODIOL MAGNESIUM

SMILES

[Mg++].[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.[H][C@@]5(CC[C@@]6([H])[C@]7([H])[C@H](O)C[C@]8([H])C[C@H](O)CC[C@]8(C)[C@@]7([H])CC[C@]56C)[C@H](C)CCC([O-])=O

InChI

InChIKey=ALTUSCNIFSYQOT-QKDOFGDLSA-L
InChI=1S/2C24H40O4.Mg/c2*1-14(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;/h2*14-20,22,25-26H,4-13H2,1-3H3,(H,27,28);/q;;+2/p-2/t2*14-,15+,16-,17-,18+,19+,20-,22+,23+,24-;/m11./s1

HIDE SMILES / InChI

Molecular Formula C24H39O4
Molecular Weight 391.5641
Charge -1
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 9 / 10
E/Z Centers 0
Optical Activity UNSPECIFIED

Molecular Formula Mg
Molecular Weight 24.305
Charge 2
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Approval Year

Targets

Targets

Primary TargetPharmacologyConditionPotency
Target ID: P52895
Gene ID: 1646.0
Gene Symbol: AKR1C2
Target Organism: Homo sapiens (Human)
3.34 µM [Ki]
Target ID: cholesterol and cholic acid synthesis
Substance Class Chemical
Created
by admin
on Fri Dec 15 17:48:22 UTC 2023
Edited
by admin
on Fri Dec 15 17:48:22 UTC 2023
Record UNII
JF1IDA502B
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
CHENODIOL MAGNESIUM
Common Name English
Chenodeoxycholate magnesium [WHO-DD]
Common Name English
MAGNESIUM, ((3.ALPHA.,5.BETA.,7.ALPHA.)-3,7-DIHYDROXYCHOLAN-24-OATO-.KAPPA.O)((3.ALPHA.,5.BETA.,7.BETA.)-3,7-DIHYDROXYCHOLAN-24-OATO-.KAPPA.O)-
Common Name English
CHENODEOXYCHOLATE MAGNESIUM
WHO-DD  
Common Name English
Code System Code Type Description
EPA CompTox
DTXSID50237046
Created by admin on Fri Dec 15 17:48:22 UTC 2023 , Edited by admin on Fri Dec 15 17:48:22 UTC 2023
PRIMARY
PUBCHEM
71587325
Created by admin on Fri Dec 15 17:48:22 UTC 2023 , Edited by admin on Fri Dec 15 17:48:22 UTC 2023
PRIMARY
CAS
88442-80-2
Created by admin on Fri Dec 15 17:48:22 UTC 2023 , Edited by admin on Fri Dec 15 17:48:22 UTC 2023
PRIMARY
FDA UNII
JF1IDA502B
Created by admin on Fri Dec 15 17:48:22 UTC 2023 , Edited by admin on Fri Dec 15 17:48:22 UTC 2023
PRIMARY
SMS_ID
100000084689
Created by admin on Fri Dec 15 17:48:22 UTC 2023 , Edited by admin on Fri Dec 15 17:48:22 UTC 2023
PRIMARY
EVMPD
SUB01195MIG
Created by admin on Fri Dec 15 17:48:22 UTC 2023 , Edited by admin on Fri Dec 15 17:48:22 UTC 2023
PRIMARY
Related Record Type Details
PARENT -> SALT/SOLVATE