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Sodium Taurocholate For Bacteriology

CAT: 1507-02521 00500Size: 500 mgDry Ice: NoHazardous: No
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CAT#:1507-02521 00500Size:500 mg
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CAS Number
145-42-6

Chemical Information

Sodium Taurocholate

Sodium taurocholate is a bile salt. It contains a taurocholate.

CAS Number145-42-6
PubChem CID23666345
IUPAC Namesodium 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
Molecular FormulaC26H44NNaO7S
Molecular Weight537.7
Topological Polar Surface Area155
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Heavy Atom Count36
Formal Charge0
Complexity897
SMILES
C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C.[Na+]
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
InChIKey
JAJWGJBVLPIOOH-IZYKLYLVSA-M
Chemical Structure
2D Structure
2D structure of Sodium Taurocholate
CAS: 145-42-6
CID: 23666345
Formula: C26H44NNaO7S
MW: 537.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight537.7
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Exact Mass537.27361820
Monoisotopic Mass537.27361820
Topological Polar Surface Area155 Ų
Heavy Atom Count36
Formal Charge0
Complexity897
Isotope Atom Count0
Defined Atom Stereocenter Count11
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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