AG003QSI

863-57-0 | Glycocholic acid sodium salt

AG003QSI

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CAS Number	863-57-0
Catalog Number	AG003QSI(AGN-PC-0V4GTI)
Chemical Name	Glycocholic acid sodium salt
EC Number	212-730-9
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]acetate
InChI	InChI=1S/C26H43NO6.Na/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29;/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33);/q;+1/p-1/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-;/m1./s1
InChI Key	OABYVIYXWMZFFJ-ZUHYDKSRSA-M
MDL Number	MFCD00150466
Molecular Formula	C26H42NNaO6
Molecular Weight	487.6045
SMILES	O[C@@H]4CC[C@]3(C)[C@@]2([H])C[C@H](O)[C@]1(C)[C@]([C@H](C)CCC(NCC([O-])=O)=O)([H])CC[C@]([H])1[C@@]([H])2[C@H](O)C[C@@]([H])3C4.[Na+]
UNII	V06CXA1W3K
Synonyms	Cholylglycine, Glycine Cholate, Glycocholate, Glycocholate Sodium, Glycocholic Acid, Glycocholic Acid, Sodium Salt, Sodium glycocholate, Glycocholate sodium, Glycocholic acid sodium salt, 863-57-0, UNII-V06CXA1W3K, V06CXA1W3K, Glycocholate sodium salt, Monosodium glycocholic acid, EINECS 212-730-9, NSC 35609, GLYCINE, N-CHOLOYL-, MONOSODIUM SALT, Glycocholic acid sodium salt hydrate, Sodium N-(3-alpha,7-alpha,12-alpha-trihydroxy-24-oxocholan-24-yl)glycinate, N-choloylglycine, monosodium salt, 487.61 (anhydrous), C26H42NNaO6 (anhydrous), C26H42NO6.Na, Glycocholic Acid, Sodium Salt, CHEBI:36273, 6738AF, MFCD00036741, AKOS025286001, BC236139, M539, sodium N-(3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oyl)glycinate, G0207, ST24047335, Glycine, N-((3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxy-24-oxocholan-24-yl)-, monosodium salt (9CI), Sodium glycocholate hydrate, C26H43NO6.Na, C26-H43-N-O6.Na, CID2734705, Glycocholic acid sodium salt, 98% - 1G 1g, S-4700, Glycine, N-(3,7,12-trihydroxy-24-oxocholan-24-yl)-, monosodium salt, (3.alpha.,5.beta.,7.alpha.,12.alpha.)-, Glycine, N-[(3.alpha.,5.beta.,7.alpha.,12.alpha.)-3,7,12-trihydroxy-24-oxocholan-24-yl]-, monosodium salt,

Complexity	766
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	2
Defined Atom Stereocenter Count	11
Defined Bond Stereocenter Count	0
Exact Mass	487.291g/mol
Formal Charge	0
Heavy Atom Count	34
Hydrogen Bond Acceptor Count	6
Hydrogen Bond Donor Count	4
Isotope Atom Count	0
Molecular Weight	487.613g/mol
Monoisotopic Mass	487.291g/mol
Rotatable Bond Count	6
Topological Polar Surface Area	130A^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

Certificate of Analysis

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