Basic information
- CAS
1201918-16-2- Standard SMILES
[2H]C1([2H])C[C@@]2(C)[C@H](C[C@@H](O)[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]32)C([2H])([2H])[C@@H]1O- InChIKey
GHCZAUBVMUEKKP-PKIQRPOYSA-N- Molecular formula
- C26H43NO5
- Average molar mass
- 453.6 g/mol
- Monoisotopic mass
- 453.33923046
Names & identifiers
- Preferred name
- Glycochenodeoxycholic acid-d4
- IUPAC
- 2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-2,2,4,4-tetradeuterio-3,7-dihydroxy-10,13-dimethyl-3,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid
- English name
- Glycochenodeoxycholic acid-d4
- Molecular formula
- C26H39D4NO5
- Molecular weight
- 453.65
Names & synonyms
Glycochenodeoxycholic acid-d41201918-16-2Glycochenodeoxycholic-2,2,4,4-d4 acid2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-2,2,4,4-tetradeuterio-3,7-dihydroxy-10,13-dimethyl-3,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acidorb2280919SCHEMBL29463857HY-N2334STMIH-0254ARD15547D4DTXSID401167643MFCD03425572CS-0179585
Show more names
D4-Glycochenodeoxycholic Acid[2H4]-Glycochenodeoxycholic acidGlycochenodeoxycholic Acid-[d4] (Solution)Glycochenodeoxycholic Acid-d4 MaxSpec? StandardGLYCOCHENODEOXYCHOLICACID(2,2,4,4-D4) IN METHANOLGlycochenodeoxycholic acid (2,2,4,4-D?, 98%) CP 97%Glycochenodeoxycholic Acid-d4 Discontinued. Please see G641257GLYCOURSODEOXYCHOLIC ACID (2,2,4,4-D4, 98%) CHEMICAL PURITY 97%
F90956Glycochenodeoxycholic Acid-d4 MaxSpec(R) StandardGlycochenodeoxycholic-2,2,4,4-d4 acid, 98 atom % D, 98% (CP)N-[(3I+/-,5I(2),7I+/-)-3,7-Dihydroxy-24-oxocholan-24-yl-2,2,4,4-d4]glycine
Properties
Computed structural properties
- XLogP
- 4.3
- Topological polar surface area
- 107 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 727
Physicochemical properties
- Boiling point
- 655.572 · 655.572±40.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.162 · 1.162±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- storage temp.
- -20 °C · Store at -20°C
- solubility
- 10 mg/ml,DMSO: · DMF: 10 mg/ml,DMSO: 10 mg/ml,DMSO:PBS(pH 7.2) (1:4): 0.2 mg/ml,Ethanol: 1 mg/ml
- form
- A crystalline solid
- pka
- 3.582 · 3.582±0.10(predicted)
- color
- White to off-white
- InChIKey
- XILGPPBPXPUXQG-LXAYGWTLSA-N
- SMILES
- [H][C@@]12[C@]([C@](CC([C@H]3O)([2H])[2H])(C)[C@@](C[C@H]2O)([H])C3([2H])[2H])([H])CC[C@@]4(C)[C@@]1([H])CC[C@]4([H])[C@]([H])(C)CCC(NCC(O)=O)=O
- UNSPSC Code
- 12352211 · 12352211
- NACRES
- 79 · NA.79
- CAS Number Unlabeled
- 640 · 640-79-9
- WGK Germany
- 3 · WGK 3
- Storage Class
- 10 · 10 - Combustible liquids
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
- 10 - Combustible liquids
Chemistry & industry
Applications
UsesLabelled Glycochenodeoxycholic Acid (G641255). A 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-d4 is used as an internal standard for the quantification of Chenodeoxycholic Acid by GC- or LC-mass spectrometry.
Suppliers31 total
盐城通铭生物科技有限公司15195160625 · [email protected]
艾吉析科技（上海）有限公司17717235263 · [email protected]
上海赛可锐生物科技有限公司021-58000709 13120558703 · [email protected]
山东大有药物研发有限公司[email protected] 15165037910 · [email protected]
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
成都梓永智研生物科技有限公司17780686372 · [email protected]
上海稳同科技有限公司02151600108 13062666369 · [email protected]
成都思天德生物科技有限公司028-83243028 19136088901 · [email protected]
深圳振强药物研发有限公司0755-66853366 13670046396 · [email protected]
常州翔龙医药科技有限公司18915873328 18915873328 · [email protected]
Related reactions
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Compound notes
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