AG001KFO

145-42-6 | Monosodium taurocholate

AG001KFO

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CAS Number	145-42-6
Catalog Number	AG001KFO(AGN-PC-0PX44B)
Chemical Name	Monosodium taurocholate
EC Number	205-653-7
IUPAC Name	sodium;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]ethanesulfonate
InChI	InChI=1S/C26H45NO7S.Na/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);/q;+1/p-1/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-;/m1./s1
InChI Key	JAJWGJBVLPIOOH-IZYKLYLVSA-M
MDL Number	MFCD00150132
Molecular Formula	C26H44NNaO7S
Molecular Weight	537.6848
SMILES	O[C@@H]1CC[C@@]2([C@H]3C[C@@H]([C@@]4([C@H](CC[C@H]4[C@@H]3[C@@H](C[C@@H]2C1)O)[C@@H](CCC(=O)NCCS(=O)(=O)[O-])C)C)O)C.[Na+]
UNII	M6N3TH81NO
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, sodium taurocholate, Taurocholate sodium salt, Taurocholate sodium, Taurocholic acid sodium salt, UNII-M6N3TH81NO, Monosodium N-choloyltaurinate, 145-42-6, M6N3TH81NO, CHEBI:36276, Sodium N-choloyltaurinate, Monosodium taurocholic acid, CCRIS 5580, EINECS 205-653-7, Taurine, N-choloyl-, monosodium salt, Taurocholic acid sodium salt hydrate, Taurine, N-choloyl-, sodium salt, na-taurocholate, Sodium taurocholate hydrate, Ethanesulfonic acid, 2-(((3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxy-24-oxocholan-24-yl)amino)-, monosodium salt, Ethanesulfonic acid, 2-(((3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxy-24-oxocholan-24-yl)amino)-, sodium salt (1:1), Ethanesulfonic acid, 2-[[(3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino]-, sodium salt (1:1), Monosodium 2-(((3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxy-24-oxocholan-24-yl)amino)ethanesulfonate, SCHEMBL4254, CHEMBL443728, JAJWGJBVLPIOOH-IZYKLYLVSA-M, taurocholic-acid-sodium-salt-hydrate, AKOS016036224, sodium 2-[(3alpha,7alpha,12alpha-trihydroxy-24-oxo-5beta-cholan-24-yl)amino]ethanesulfonate, Taurocholic acid sodium salt, 500 mug/mL in methanol (as free sulfate), certified reference material, Monosodium taurocholate, TAUROCHOLIC ACID, D03BZN, C26H45NO7S.Na, C26-H45-N-O7-S.Na, CS-CG-00086, Sodium taurocholate hydrate, 97% 1g, CID2724422, Sodium Taurocholate for bacteriology 100gm, T0808, Taurocholic acid sodium salt, 97% - 1G 1g, Taurocholic acid sodium salt, 98% - 1G 1g, Sodium taurocholate (rectal gel, diabetes/ obesity), 345909-26-4, Ethanesulfonic acid, 2-[[(3.alpha.,5.beta.,7.alpha.,12.alpha.)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino]-, monosodium salt,

Complexity	897
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	2
Defined Atom Stereocenter Count	11
Defined Bond Stereocenter Count	0
Exact Mass	537.274g/mol
Formal Charge	0
Heavy Atom Count	36
Hydrogen Bond Acceptor Count	7
Hydrogen Bond Donor Count	4
Isotope Atom Count	0
Molecular Weight	537.688g/mol
Monoisotopic Mass	537.274g/mol
Rotatable Bond Count	7
Topological Polar Surface Area	155A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code	\N

Certificate of Analysis

Lot Number