Tauro-β-muricholic acid

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C26H45NO7S
Molecular Weight	515.703
Optical Activity	UNSPECIFIED
Defined Stereocenters	11 / 11
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(=O)NCCS(O)(=O)=O

InChI

InChIKey=XSOLDPYUICCHJX-UZUDEGBHSA-N

InChI=1S/C26H45NO7S/c1-15(4-7-21(29)27-12-13-35(32,33)34)17-5-6-18-22-19(9-11-25(17,18)2)26(3)10-8-16(28)14-20(26)23(30)24(22)31/h15-20,22-24,28,30-31H,4-14H2,1-3H3,(H,27,29)(H,32,33,34)/t15-,16-,17-,18+,19+,20+,22+,23+,24-,25-,26-/m1/s1

HIDE SMILES / InChI

Molecular Formula	C26H45NO7S
Molecular Weight	515.703
Charge	0
Count

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

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 15:44:43 GMT 2023` Edited by `admin` on `Sat Dec 16 15:44:43 GMT 2023`
Record UNII	C9PN7GJL3R
Record Status	`Validated (UNII)`
Record Version

Download

Name

Type

Language

Tauro-β-muricholic acid

Common Name

English

2-[[(4R)-4-[(3R,5R,6S,7R,10R,13R,17R)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid

Systematic Name

English

2-[[(3α,5β,6β,7β)-3,6,7-Trihydroxy-24-oxocholan-24-yl]amino]ethanesulfonic acid

Systematic Name

English

Taurine, N-(3α,6β,7β-trihydroxy-5β-cholan-24-oyl)-

Common Name

English

Ethanesulfonic acid, 2-[[(3α,5β,6β,7β)-3,6,7-trihydroxy-24-oxocholan-24-yl]amino]-

Systematic Name

English

Tauro-β-muricholate

Common Name

English

Code System Code Type Description

CAS

25696-60-0

Created by admin on Sat Dec 16 15:44:43 GMT 2023 , Edited by admin on Sat Dec 16 15:44:43 GMT 2023

PRIMARY

EPA CompTox

DTXSID80948572

Created by admin on Sat Dec 16 15:44:43 GMT 2023 , Edited by admin on Sat Dec 16 15:44:43 GMT 2023

PRIMARY

PUBCHEM

21124703

Created by admin on Sat Dec 16 15:44:43 GMT 2023 , Edited by admin on Sat Dec 16 15:44:43 GMT 2023

PRIMARY

FDA UNII

C9PN7GJL3R

Created by admin on Sat Dec 16 15:44:43 GMT 2023 , Edited by admin on Sat Dec 16 15:44:43 GMT 2023

PRIMARY