SODIUM TAUROGLYCOCHOLATE

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C28H47N2O8S.Na
Molecular Weight	594.736
Optical Activity	UNSPECIFIED
Defined Stereocenters	11 / 11
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

[Na+].[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])C[C@H](O)[C@]12C)[C@H](C)CCC(=O)NCC(=O)NCCS([O-])(=O)=O

InChI

InChIKey=PUODKHBECQMSKY-QRPKJZHMSA-M

InChI=1S/C28H48N2O8S.Na/c1-16(4-7-24(34)30-15-25(35)29-10-11-39(36,37)38)19-5-6-20-26-21(14-23(33)28(19,20)3)27(2)9-8-18(31)12-17(27)13-22(26)32;/h16-23,26,31-33H,4-15H2,1-3H3,(H,29,35)(H,30,34)(H,36,37,38);/q;+1/p-1/t16-,17+,18-,19-,20+,21+,22-,23+,26+,27+,28-;/m1./s1

HIDE SMILES / InChI

Molecular Formula	Na
Molecular Weight	22.9898
Charge	1
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	0
Optical Activity	NONE

Molecular Formula	C28H47N2O8S
Molecular Weight	571.746
Charge	-1
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	10 / 11
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 08:12:23 UTC 2023` Edited by `admin` on `Sat Dec 16 08:12:23 UTC 2023`
Record UNII	SR721549U5
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

SODIUM TAUROGLYCOCHOLATE

Common Name

English

ETHANESULFONIC ACID, 2-((2-(((3.ALPHA.,5.BETA.,7.ALPHA.,12.ALPHA.)-3,7,12-TRIHYDROXY-24-OXOCHOLAN-24-YL)AMINO)ACETYL)AMINO)-, SODIUM SALT (1:1)

Systematic Name

English

ETHANESULFONIC ACID, 2-(((((3.ALPHA.,5.BETA.,7.ALPHA.,12.ALPHA.)-3,7,12-TRIHYDROXY-24-OXOCHOLAN-24-YL)AMINO)ACETYL)AMINO)-, MONOSODIUM SALT

Systematic Name

English

Sodium tauroglycocholate [WHO-DD]

Common Name

English

Code System Code Type Description

EVMPD

SUB15329MIG