1. Primary Information
| English name: | Sodium glycocholate hydrate |
| CAS No.: | 338950-81-5 |
| Molecular formula: | C26H44NNAO7 |
| Molecular weight: | 505.6 g/mol |
| SMILES: | CC(CCC(=O)NCC(=O)[O-])C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C.O.[Na+] |
| Structural class: | |
| Other identifiers: |
- |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 20mg | HPLC≥98% | 64 | 2-8℃ | in stock | - |
| Kehua Intelligence | 250mg | 98% | 216 | 2-8℃ | in stock | - |
| Kehua Intelligence | 1g | 98% | 544 | 2-8℃ | in stock | - |
| Kehua Intelligence | 5g | 98% | 1680 | 2-8℃ | in stock | - |
| Kehua Intelligence | 25g | 98% | 5440 | 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]acetate;hydrate
4.2 InChI
InChI=1S/C26H43NO6.Na.H2O/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29;;/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33);;1H2/q;+1;/p-1/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-;;/m1../s1
4.3 InChIKey
YWROUPFMHKARON-HJRQWJHVSA-M
4.4 Canonical SMILES
CC(CCC(=O)NCC(=O)[O-])C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C.O.[Na+]
4.5 Isomeric SMILES
C[C@H](CCC(=O)NCC(=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.O.[Na+]
