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Also known as: Sehcat, 75018-71-2, H6630pu5zj, Unii-h6630pu5zj, Tauroselcholic acid [inn:ban], 2-[[2-[(2s)-2-[(3r,5s,7r,8r,9s,10s,12s,13s,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]propyl]selanylacetyl]amino]ethanesulfonic acid

Molecular Formula

C₂₆H₄₅NO₇SSe

Molecular Weight

594.7 g/mol

InChI Key

JCMLWGQJPSGGEI-HZAMXZRMSA-N

FDA UNII

H6630PU5ZJ

1 2D Structure

Tauroselcholic Acid

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[[2-[(2S)-2-[(3R,5S,7R,8R,9S,10S,12S,13S,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]propyl]selanylacetyl]amino]ethanesulfonic acid

2.1.2 InChI

InChI=1S/C26H45NO7SSe/c1-15(13-36-14-23(31)27-8-9-35(32,33)34)18-4-5-19-24-20(12-22(30)26(18,19)3)25(2)7-6-17(28)10-16(25)11-21(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

2.1.3 InChI Key

JCMLWGQJPSGGEI-HZAMXZRMSA-N

2.1.4 Canonical SMILES

CC(C[Se]CC(=O)NCCS(=O)(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C

2.1.5 Isomeric SMILES

C[C@H](C[Se]CC(=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

2.2 Other Identifiers

2.2.1 UNII

H6630PU5ZJ

2.3 Synonyms

2.3.1 MeSH Synonyms

1. (75)seleno-homocholic Acid-taurine

2. 23-seleno-25-homotaurocholic Acid

3. Se(75)hcat

4. Se-hcat

5. Sehcat

6. Selenium-75 Homocholic Acid Taurine

7. Tauro-23-selena-25-homotaurocholic Acid

2.3.2 Depositor-Supplied Synonyms

1. Sehcat

2. 75018-71-2

3. H6630pu5zj

4. Unii-h6630pu5zj

5. Tauroselcholic Acid [inn:ban]

6. 2-[[2-[(2s)-2-[(3r,5s,7r,8r,9s,10s,12s,13s,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]propyl]selanylacetyl]amino]ethanesulfonic Acid

7. Schembl2110397

8. Chembl3707263

9. Tauroselcholic Acid [inn]

10. Dtxsid701028204

11. Tauroselcholic Acid [who-dd]

12. Q27888350

13. N-((((20s)-3.alpha.,7.alpha.,12.alpha.-trihydroxy-20-methyl-5.beta.-pregnan-21-yl)selenyl)acetyl)taurine

14. N-((((20s)-3alpha,7alpha,12alpha-trihydroxy-20-methyl-5beta-pregnan-21-yl)selenyl)acetyl)taurine

2.4 Create Date

2005-08-09

3 Chemical and Physical Properties

Molecular Formula	C₂₆H₄₅NO₇SSe
Molecular Weight	594.7 g/mol
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	8
Exact Mass	595.20820 g/mol
Monoisotopic Mass	595.20820 g/mol
Topological Polar Surface Area	153 Å²
Heavy Atom Count	36
Formal Charge	0
Complexity	913
Isotope Atom Count	0
Defined Atom Stereocenter Count	11
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1