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Reference substances

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IUPAC name:
sodium 2-[(3,7,12-trihydroxy-24-oxocholan-24-yl)amino]ethanesulfonate

Inventory

EC number:
205-653-7
EC name:
Sodium N-choloyltaurinate
CAS number:
145-42-6
CAS number:
145-42-6
Synonyms
Names:
Ethanesulfonic acid, 2-[[(3.alpha.,5.beta.,7.alpha.,12.alpha.)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino]-, monosodium salt
sodium_n-choloyltaurinate;_Ethanesulfonic_acid,_2-[[(3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino]-,;_Taurine,_N-choloyl-,_monosodium_salt;_Ethanesulfonic_acid,_2-?
Identifier:
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, sodium salt
Identifier:
other: SMILES notation
CC(CCC(=O)NCCS(=O)(=O)[O-])C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C.[Na+]
Identifier:
other: InChl
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

Molecular and structural information

Molecular formula:
C26H45NO7S.Na
Molecular weight:
537.685
SMILES notation:
[Na+].C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChl:
InChI=1/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
Structural formula:
Chemical structure

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