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Details

Stereochemistry ABSOLUTE
Molecular Formula 2C24H39O4.Mg
Molecular Weight 807.435
Optical Activity UNSPECIFIED
Defined Stereocenters 20 / 20
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of CHENODIOL MAGNESIUM

SMILES

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

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 Mg
Molecular Weight 24.3051
Charge 2
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Molecular Formula C24H39O4
Molecular Weight 391.565
Charge -1
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 10 / 10
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Targets

Targets

Primary TargetPharmacologyConditionPotency
Target ID: P52895
Gene ID: 1646
Gene Symbol: AKR1C2
Target Organism: Homo sapiens (Human)
3.33999999999999986 µM [Ki]
Target ID: cholesterol and cholic acid synthesis
Substance Class Chemical
Created
by admin
on Sat Jun 26 16:22:29 UTC 2021
Edited
by admin
on Sat Jun 26 16:22:29 UTC 2021
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
88442-80-2
Created by admin on Sat Jun 26 16:22:29 UTC 2021 , Edited by admin on Sat Jun 26 16:22:29 UTC 2021
PRIMARY
PUBCHEM
71587325
Created by admin on Sat Jun 26 16:22:29 UTC 2021 , Edited by admin on Sat Jun 26 16:22:29 UTC 2021
PRIMARY
CAS
88442-80-2
Created by admin on Sat Jun 26 16:22:29 UTC 2021 , Edited by admin on Sat Jun 26 16:22:29 UTC 2021
PRIMARY
FDA UNII
JF1IDA502B
Created by admin on Sat Jun 26 16:22:29 UTC 2021 , Edited by admin on Sat Jun 26 16:22:29 UTC 2021
PRIMARY
EVMPD
SUB01195MIG
Created by admin on Sat Jun 26 16:22:29 UTC 2021 , Edited by admin on Sat Jun 26 16:22:29 UTC 2021
PRIMARY
Related Record Type Details
PARENT -> SALT/SOLVATE