1. Primary Information
| English name: | Sodium N-(N-choloylglycyl)taurinate |
| CAS No.: | 41945-48-6 |
| Molecular formula: | C28H47N2NAO8S |
| Molecular weight: | 594.7 g/mol |
| SMILES: | CC(CCC(=O)NCC(=O)NCCS(=O)(=O)[O-])C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C.[Na+] |
| Structural class: | |
| Other identifiers: |
sodium tauroglycocholate tauroglycocholic acid |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 100mg | 98% | 320 | -20℃ | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
4. International Nomenclature & Identifiers
4.1 IUPAC Name
sodium;2-[[2-[[(4R)-4-[(3R,5S,7R,10S,12S,13R,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]acetyl]amino]ethanesulfonate
4.2 InChI
InChI=1S/C28H48N2O8S.Na/c1-16(4-7-24(34)30-15-25(35)29-10-11-39(36,37)38)19-5-6-20-26-21(14-23(33)28(19,20)3)27(2)9-8-18(31)12-17(27)13-22(26)32;/h16-23,26,31-33H,4-15H2,1-3H3,(H,29,35)(H,30,34)(H,36,37,38);/q;+1/p-1/t16-,17+,18-,19-,20?,21?,22-,23+,26?,27+,28-;/m1./s1
4.3 InChIKey
PUODKHBECQMSKY-FQKBTHBQSA-M
4.4 Canonical SMILES
CC(CCC(=O)NCC(=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)NCC(=O)NCCS(=O)(=O)[O-])[C@H]1CCC2[C@@]1([C@H](CC3C2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C.[Na+]
