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Taurocholic acid

Molecular FormulaC₂₆H₄₅NO₇S
Average mass515.703 Da
Monoisotopic mass515.291687 Da
ChemSpider ID6423

- 11 of 11 defined stereocentres

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Featured data source

Names and Synonyms
Database ID(s)

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(3α,5β,7α,8ξ,12α,20R,24Z)-3,7,12-Trihydroxy-N-(2-sulfoethyl)cholan-24-imidic acid [ACD/IUPAC Name]

(3α,5β,7α,8ξ,12α,20R,24Z)-3,7,12-Trihydroxy-N-(2-sulfoethyl)cholan-24-imidsäure [German] [ACD/IUPAC Name]

2-[(3a,7a,12a-Trihydroxy-24-oxo-5b-cholan-24-yl)amino]ethanesulfonic acid

2-[(4R)-4-[(1R,3aS,3bR,4R,5aS,7R,9aS,9bS,11S,11aR)-4,7,11-trihydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanamido]ethane-1-sulfonic acid

2-[[(3a,5b,7a,12a)-3,7,12-Trihydroxy-24-oxocholan-24-yl]amino]ethanesulfonic Acid

2-{[(3a,5b,7a,8x,12a)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino}ethanesulfonic acid

2-{[(3α,5β,7α,12α)-3,7,12-Trihydroxy-24-oxocholan-24-yl]amino}ethanesulfonic acid [ACD/IUPAC Name]

2-{[(3α,5β,7α,12α)-3,7,12-Trihydroxy-24-oxocholan-24-yl]amino}ethansulfonsäure [German] [ACD/IUPAC Name]

201-336-2 [EINECS]

3α,7α,12α-Trihydroxy-5β-cholan-24-oic acid N-(2-sulfoethyl)amide

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5E090O0G3Z

81-24-3 [RN]

Acide (3α,5β,7α,8ξ,12α,20R,24Z)-3,7,12-trihydroxy-N-(2-sulfoéthyl)cholan-24-imidique [French] [ACD/IUPAC Name]

Acide 2-{[(3α,5β,7α,12α)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino}éthanesulfonique [French] [ACD/IUPAC Name]

Acidum cholatauricum [Latin]

CHOLAIC ACID

Cholan-24-imidic acid, 3,7,12-trihydroxy-N-(2-sulfoethyl)-, (3α,5β,7α,8ξ,12α,20R,24Z)- [ACD/Index Name]

Cholyltaurine

Ethanesulfonic acid, 2-(((3α,5β,7α,12α)-3,7,12-trihydroxy-24-oxocholan-24-yl)amino)-

ethanesulfonic acid, 2-[[(3a,5b,7a,8x,12a)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino]-

Ethanesulfonic acid, 2-[[(3α,5β,7α,12α)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino]- [ACD/Index Name]

n-choloyl-Taurine

N-choloyltaurine

Taurine, N-choloyl-

Taurine, N-choloyl- (8CI)

Taurocholate

Taurocholic acid [Wiki]

[81-24-3] [RN]

2-(((3α,5β,7α,12α)-3,7,12-Trihydroxy-24-oxocholan-24-yl)amino)ethanesulfonic acid

2-(((3α,5β,7α,12α)-3,7,12-Trihydroxy-24-oxocholan-24-yl)amino)ethanesulphonic acid

2-((3-α,7-α,12-α-Trihydroxy-24-oxo-5-be ta-cholan-24-yl)amino)ethanesulfonic acid

2-((R)-4-((3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethanesulfonic acid

2-[(3α,7α,12α-trihydroxy-24-oxo-5β-cholan-24-yl)amino]ethanesulfonic acid

2-[(3α,7α,12α-Trihydroxy-24-oxo-5β-cholan-24-yl)amino]ethanesulfonic acid

2-[(4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,7.0^11,15]heptadecan-14-yl]pentanamido]ethane-1-sulfonic acid

2-[(4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentanamido]ethane-1-sulfonic acid

2-[[(3α,5β,7α,12α)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino]ethanesulphonic acid

252030-90-3 [RN]

2956951 [Beilstein]

3a,7a,12a-Trihydroxy-5b-cholanic acid-24-taurine

3α,7α,12α-trihydroxy-5β-cholanic acid 24-taurine

3α,7α,12α-Trihydroxy-5β-cholanic acid 24-taurine

5-β-cholanic acid-3-α,7α,12α-triol N-(2-sulphoethyl)-amide

Acidum cholatauricum

Bile acid

cholic acid taurine conjugate

Choloyl-taurine

EINECS 201-336-2

Ethanesulfonic acid, 2-[[ (3α,5β,7α,12α)-3, 7,12-trihydroxy-24-oxocholan-24-yl]amino]-

Ethanesulfonic acid, 2-[[(3α,5β,7α,12α)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino]-

MFCD00053458

N-(3α,7α,12α-trihydroxy-5β-cholan-24-oyl)-taurine

T-1150

TCA

TCH

UNII:5E090O0G3Z

UNII-5E090O0G3Z

WLN: L E5 B666TJ A1 DQ E1 FY1&2VM2SWQ KQ OQ

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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS011966 [DBID]

AIDS-011966 [DBID]

CHEBI:28865 [DBID]

HSDB 832 [DBID]

LMST05040001 [DBID]

NSC 25505 [DBID]

NSC25505 [DBID]

Experimental data
Predicted - ACD/Labs
Predicted - ChemAxon

Miscellaneous

Chemical Class:

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density:	1.3±0.1 g/cm³
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:	1.565
Molar Refractivity:	132.8±0.4 cm³
#H bond acceptors:	8
#H bond donors:	5
#Freely Rotating Bonds:	7
#Rule of 5 Violations:	2

ACD/LogP:	0.05
ACD/LogD (pH 5.5):	-3.37
ACD/BCF (pH 5.5):	1.00
ACD/KOC (pH 5.5):	1.00
ACD/LogD (pH 7.4):	-3.44
ACD/BCF (pH 7.4):	1.00
ACD/KOC (pH 7.4):	1.00
Polar Surface Area:	153 Å²
Polarizability:	52.7±0.5 10^-24cm³
Surface Tension:	54.8±3.0 dyne/cm
Molar Volume:	407.7±3.0 cm³

Click to predict properties on the Chemicalize site

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Taurocholic acid

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