MAGNESIUM DEHYDROCHOLATE

Details

Stereochemistry	ABSOLUTE
Molecular Formula	2C24H33O5.Mg
Molecular Weight	827.3366
Optical Activity	UNSPECIFIED
Defined Stereocenters	16 / 16
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

[Mg++].[H][C@@]1(CC[C@@]2([H])[C@]3([H])C(=O)C[C@]4([H])CC(=O)CC[C@]4(C)[C@@]3([H])CC(=O)[C@]12C)[C@H](C)CCC([O-])=O.[H][C@@]5(CC[C@@]6([H])[C@]7([H])C(=O)C[C@]8([H])CC(=O)CC[C@]8(C)[C@@]7([H])CC(=O)[C@]56C)[C@H](C)CCC([O-])=O

InChI

InChIKey=JKWGGYRLJAHBMT-IOTIMKOBSA-L

InChI=1S/2C24H34O5.Mg/c2*1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26;/h2*13-14,16-18,22H,4-12H2,1-3H3,(H,28,29);/q;;+2/p-2/t2*13-,14+,16-,17+,18+,22+,23+,24-;/m11./s1

HIDE SMILES / InChI

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

Molecular Formula	C24H33O5
Molecular Weight	401.5158
Charge	-1
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	8 / 8
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 09:06:25 GMT 2023` Edited by `admin` on `Sat Dec 16 09:06:25 GMT 2023`
Record UNII	0ELP4NGB7D
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

MAGNESIUM DEHYDROCHOLATE

Common Name

English

MAGNESIUM BIS(3,7,12-TRIOXO-5.BETA.-CHOLAN-24-OATE)

Systematic Name

English

MAGNESIUM BIS((5.BETA.)-3,7,12-TRIOXOCHOLAN-24-OATE)

Systematic Name

English

J268.690B

Code

English

CHOLAN-24-OIC ACID, 3,7,12-TRIOXO-, MAGNESIUM SALT, (5.BETA.)-

Systematic Name

English

BIS(3,7,12-TRIOXO-5.BETA.-CHOLAN-24-OIC ACID)MAGNESIUM SALT

Systematic Name

English

MAGNESIUM (4R)-4-((5S,8R,9S,10S,13R,14S,17R)-10,13-DIMETHYL-3,7,12-TRIOXO-1,2,4,5,6,8,9,11,14,15,16,17-DODECAHYDROCYCLOPENTA(A)PHENANTHREN-17-YL)PENTANOATE

Systematic Name

English

Magnesium dehydrocholate [WHO-DD]

Common Name

English

CHOLAN-24-OIC ACID, 3,7,12-TRIOXO-, MAGNESIUM SALT, (5.BETA.)- (2:1)

Systematic Name

English

Code System Code Type Description

CAS

7786-84-7