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AG008KT3

Name: Taurocholic Acid MaxSpec® Standard
Brand: Angene Chemical
SKU: AG008KT3

81-24-3 | Taurocholic Acid MaxSpec® Standard

Chemical structure of Taurocholic Acid MaxSpec® Standard, CAS 81-24-3

AG008KT3

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CAS Number	81-24-3
Catalog Number	AG008KT3(AGN-PC-0UJ2BK)
Chemical Name	Taurocholic Acid MaxSpec® Standard
EC Number	201-336-2
IUPAC Name	2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-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
InChI	InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1
InChI Key	WBWWGRHZICKQGZ-HZAMXZRMSA-N
MDL Number	MFCD00053458
Molecular Formula	C30H53NO7S
Molecular Weight	571.8093
NSC Number	25505
SMILES	O[C@@H]1CC[C@@]2([C@@]3(C[C@@H]([C@@]4([C@@](CC[C@]4([C@@]3([C@@H](C[C@@H]2C1)O)C)C)(C)[C@@H](CCC(=O)NCCS(=O)(=O)O)C)C)O)C)C
UNII	5E090O0G3Z
Synonyms	Cholyltaurine, Sodium Taurocholate, Taurine Cholate, Taurocholate, Taurocholate Sodium, Taurocholate, Sodium, Taurocholic Acid, Taurocholic Acid, (5 alpha)-Isomer, Taurocholic Acid, (7 beta)-Isomer, Taurocholic Acid, Monolithium Salt, Taurocholic Acid, Monosodium Salt, TAUROCHOLIC ACID, Taurocholate, Cholyltaurine, Cholaic acid, N-Choloyltaurine, 81-24-3, Cholic acid taurine conjugate, Taurine, N-choloyl-, Acidum cholatauricum, Taurine Cholate, Taurocholate sodium, UNII-5E090O0G3Z, C26H45NO7S, HSDB 832, 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholanic acid 24-taurine, NSC25505, EINECS 201-336-2, NSC 25505, Ethanesulfonic acid, 2-(((3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxy-24-oxocholan-24-yl)amino)-, 2-(((3alpha,5beta,7alpha,12alpha)-3,7,12-Trihydroxy-24-oxocholan-24-yl)amino)ethanesulfonic acid, 2-((3-alpha,7-alpha,12-alpha-Trihydroxy-24-oxo-5-be ta-cholan-24-yl)amino)ethanesulfonic acid, CHEBI:28865, 5E090O0G3Z, N-choloyl-taurine, 2-(((3alpha,5beta,7alpha,12alpha)-3,7,12-Trihydroxy-24-oxocholan-24-yl)amino)ethanesulphonic acid, ethanesulfonic acid, 2-[[(3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino]-, N-(3Alpha,7Alpha,12Alpha-trihydroxy-5Beta-cholan-24-oyl)-taurine, 2-[(3alpha,7alpha,12alpha-trihydroxy-24-oxo-5beta-cholan-24-yl)amino]ethanesulfonic acid, 2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-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, [3H]-taurocholate, Taurocholic acid sodium salt hydrate, [3H]taurocholic acid, [3H]-taurocholic acid, Sodium taurocholate hydrate, Choloyl-taurine, 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-{[(3Alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino}ethanesulfonic acid, 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholan-24-oic acid N-(2-sulfoethyl)amide, Spectrum5_002015, bmse000927, SCHEMBL3705, BIDD:PXR0195, Taurine, N-choloyl- (8CI), AC1L1N24, CHEMBL224867, GTPL4546, GTPL4547, CTK8G3310, HMS2090N18, ZINC8214684, 6740AF, BDBM50375594, LMST05040001, NSC-25505, AKOS030242840, DB04348, LS-177599, T-1150, AB01275537-01, SR-05000001533, 3a,7a,12a-Trihydroxy-5b-cholanic acid-24-taurine, SR-05000001533-1, UNII-JIY1ILR284 component WBWWGRHZICKQGZ-HZAMXZRMSA-N, WLN: L E5 B666TJ A1 DQ E1 FY1&2VM2SWQ KQ OQ, 3.alpha.,12.alpha.-Trihydroxy-5.beta.-cholanic acid 24-taurine, 2-[(3.alpha.,12.alpha.-Trihydroxy-24-oxo-5.beta.-cholan-24-yl)amino]ethanesulfonic acid, 2-{[(3beta,5beta,7alpha,12alpha,14beta,17alpha)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino}ethanesulfonic acid, Ethanesulfonic acid,5.beta.,7.alpha.,12.alpha.)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino]-, sodium taurocholate, Taurocholicacid, Taurocholate, Sodium, D09NTG, D0V3BU, CID6675, Taurocholic Acid, Monosodium Salt, Taurocholic Acid, Monolithium Salt, C26-H45-N-O7-S, Taurocholic Acid, (7 beta)-Isomer, Taurocholic Acid, (5 alpha)-Isomer, D013656, TCA, 2-[[(3alpha,5beta,7alpha,12alpha)-3,7,12-Trihydroxy-24-oxocholan-24-yl]amino]ethanesulfonic acid, 2-[[(3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino]ethanesulphonic acid, 2-[[(3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino]ethansulfonsyre, Ethanesulfonic acid, 2-[[(3.alpha.,5.beta.,7.alpha.,12.alpha.)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino]-, TCH,

Complexity	891
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	11
Defined Bond Stereocenter Count	0
Exact Mass	515.292g/mol
Formal Charge	0
Heavy Atom Count	35
Hydrogen Bond Acceptor Count	7
Hydrogen Bond Donor Count	5
Isotope Atom Count	0
Molecular Weight	515.706g/mol
Monoisotopic Mass	515.292g/mol
Rotatable Bond Count	7
Topological Polar Surface Area	153A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	2.2

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CERTIFICATE OF ANALYSIS

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Conclusion: The above product meets the specifications of Angene.

Analyst:Chase

Date:

Reviewed by:Jessie

Date:

Angene International Limited

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