CHENODIOL MAGNESIUM

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 Search

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

Primary Target	Pharmacology	Condition	Potency
Aldo-keto reductase family 1 member C2 1 Target ID: P52895 Gene ID: 1646.0 Gene Symbol: AKR1C2 Target Organism: Homo sapiens (Human) Sources: https://www.ncbi.nlm.nih.gov/pubmed/8486699	Substrate 661		3.34 µM [Ki]
cholesterol and cholic acid synthesis 1 Target ID: cholesterol and cholic acid synthesis Sources: http://www.retrophin.com/pdf/Chenodal%20PI.pdf	Inhibitor 8297

Substance Class	Chemical Created by `admin` on `Fri Dec 15 17:48:22 GMT 2023` Edited by `admin` on `Fri Dec 15 17:48:22 GMT 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

Common Name

English

Code System Code Type Description

EPA CompTox

DTXSID50237046