1. Primary Information
| English name: | Sodium taurocholate |
| CAS No.: | 145-42-6 |
| Molecular formula: | C26H44NNAO7S |
| Molecular weight: | 537.7 g/mol |
| SMILES: | CC(CCC(=O)NCCS(=O)(=O)[O-])C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C.[Na+] |
| Structural class: | |
| Other identifiers: |
Cholyltaurine Sodium Taurocholate Taurine Cholate Taurocholate Taurocholate Sodium |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Purchase | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 20mg | 98% | 160 | Buy now | 2-8℃ | in stock | - |
| Kehua Intelligence | 5g | 97% | 208 | Buy now | 2-8℃ | in stock | - |
| Kehua Intelligence | 25g | 97% | 544 | Buy now | 2-8℃ | in stock | - |
| Kehua Intelligence | 100g | 97% | 1920 | Buy now | 2-8℃ | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
4. International Nomenclature & Identifiers
4.1 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
4.2 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
4.3 InChIKey
JAJWGJBVLPIOOH-IZYKLYLVSA-M
4.4 Canonical SMILES
CC(CCC(=O)NCCS(=O)(=O)[O-])C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C.[Na+]
4.5 Isomeric 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+]
