Basic information
- CAS
66874-09-7- Standard SMILES
C[C@H](CCC(=O)NCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](OS(=O)(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C.[Na+].[Na+]- InChIKey
MJXWPLXHDUSUKI-KZRRTRIISA-L- Molecular formula
- C26H41NNa2O8S
- Average molar mass
- 573.7 g/mol
- Monoisotopic mass
- 573.234827
Names & identifiers
- Preferred name
- Glycochenodeoxycholic Acid 3-Sulfate Disodium Salt
- IUPAC
- disodium;2-[[(4R)-4-[(3R,5R,7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-sulfonatooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetate
- English name
- Glycochenodeoxycholic Acid 3-Sulfate DisodiuM Salt
- Molecular formula
- C26H41NNa2O8S
- Molecular weight
- 573.65018
Names & synonyms
Glycochenodeoxycholic Acid 3-Sulfate Disodium Salt66874-09-7disodium;2-[[(4R)-4-[(3R,5R,7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-sulfonatooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetateN-[(3a,5ss,7a)-7-Hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]glycine Disodium Salt; Glycochenodeoxycholic Acid 3a-Sulfate Disodium Salt;MSK161200NaSCHEMBL30338120DTXSID20747869PUBCHEM_71317153FG23691H53434Glycochenodeoxycholic acid 3a-sulfate disodium saltDisodium {[7alpha-hydroxy-24-oxo-3alpha-(sulfonatooxy)-5beta-cholan-24-yl]amino}acetate
Show more names
Glycochenodeoxycholic acid 3-sulfate (disodium)N-[(3α,5β,7α)-7-Hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]glycine DisodiuM SaltGlycine, N-[(3α,5β,7α)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-, disodium salt
N-[(3a,5b,7a)-7-Hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]glycine disodium salt
Properties
Computed structural properties
- Topological polar surface area
- 164 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 6
- Heavy atoms
- 38
- Formal charge
- 0
- Complexity
- 931
Physicochemical properties
- Melting point
- 191 °C · >191°C (dec.)
- storage temp.
- -20 °C · Hygroscopic, -20°C Freezer, Under inert atmosphere
- solubility
- DMSO (Slightly), Methanol (Slightly), Water (Slightly, Sonicated)
- form
- Solid
- color
- White to Off-White
- Stability
- Hygroscopic
- InChIKey
- MJXWPLXHDUSUKI-KZRRTRIISA-L
- SMILES
- [Na+].[Na+].C[C@H](CCC(=O)NCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)OS([O-])(=O)=O
- UNSPSC Code
- 12352211 · 12352211
- NACRES
- 28 · NA.28
- WGK Germany
- 3 · WGK 3
- Storage Class
- 11 · 11 - Combustible Solids
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- WGK 3
- Storage Class
- 11 - Combustible Solids
Chemistry & industry
Applications
UsesA bile salt formed in the liver from chenodeoxycholate and glycine, usually as the sodium salt. It acts as a detergent to solubilize fats for absorption and is itself absorbed. It is a cholagogue and choleretic.
UsesGlycochenodeoxycholic Acid 3-Sulfate Disodium Salt is a bile salt formed from chenodeoxycholate and glycine. It is a disodium salt form of Glycochenodeoxycholic Acid 3-Sulfate and it can be used in analytical study of detection of nonpolar putative urinary sulfate conjugates in pregnant women.
Suppliers13 total
艾吉析科技（上海）有限公司17717235263 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
凯试(上海)科技有限公司021-50135380 · [email protected]
佛山宝诺生物科技有限公司0757-85921206 18520245316 · [email protected]
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
深圳菲斯生物科技有限公司0755-83725350 13380397412 · [email protected]
深圳聚合生化科技有限公司+86-400-002-6226 13028896684 · [email protected]
上海贝万塔生物科技有限公司021-67187366 19901745723 · [email protected]
上海安谱实验科技股份有限公司18502138905 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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