Cas no 252030-90-3 (Taurocholic Acid-d4)
Taurocholic Acid-d4 is a deuterated form of taurocholic acid, a primary bile acid conjugate. The incorporation of four deuterium atoms enhances its utility as a stable isotope-labeled internal standard in mass spectrometry-based analyses, ensuring accurate quantification of endogenous bile acids in biological matrices. Its high isotopic purity (>98%) and chemical stability minimize interference during LC-MS/MS workflows, improving reproducibility and sensitivity. This compound is particularly valuable in metabolomics, pharmacokinetic studies, and research on bile acid metabolism disorders. The deuterium labeling preserves the native structure and physicochemical properties of taurocholic acid while providing distinct mass spectral signatures for precise detection.
Taurocholic Acid-d4 structure
Product Name:Taurocholic Acid-d4
CAS No:252030-90-3
MF:C26H45NO7S
MW:519.727654218674
CID:913628
PubChem ID:71752331
Update Time:2025-06-07
Taurocholic Acid-d4 Chemical and Physical Properties
Names and Identifiers
-
- Taurocholic Acid-d4
- 2-[[(4R)-4-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-2,2,4,4-tetradeuterio-3,7,12-trihydroxy-10,13-dimethyl-3,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]etha
- Taurocholic Acid-d4 DISCONTINUED. See T008852
- A,12
- A,5
- A,7
- d4-TC
- DISCONTINUED. See T008852
- 2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-2,2,4,4-Tetradeuterio-3,7,12-trihydroxy-10,13-dimethyl-3,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid
- DTXSID80858425
- CS-0377103
- 252030-90-3
- HY-B1788S1
- Taurocholic Acid-d4 MaxSpec(R) Standard
-
- Inchi： 1S/C26H45NO7S/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)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1/i8D2,12D2
- InChI Key： WBWWGRHZICKQGZ-VEQOTJGJSA-N
- SMILES： S(CCNC(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](C[C@@H]4C([2H])([2H])[C@@H](C([2H])([2H])C[C@]4(C)[C@H]3C[C@@H]([C@@]21C)O)O)O)=O)(=O)(=O)O
Computed Properties
- Exact Mass: 519.31700
- Monoisotopic Mass: 519.31678093g/mol
- Isotope Atom Count: 4
- Hydrogen Bond Donor Count: 5
- Hydrogen Bond Acceptor Count: 7
- Heavy Atom Count: 35
- Rotatable Bond Count: 7
- Complexity: 891
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 11
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 2.2
- Topological Polar Surface Area: 153?2
Experimental Properties
- Melting Point: 177-180°C
- PSA: 156.03000
- LogP: 4.28920
Taurocholic Acid-d4 Pricemore >>
| Related Categories | No. | Product Name | Cas No. | Purity | Specification | Price | update time | Inquiry |
|---|---|---|---|---|---|---|---|---|
| Cooke Chemical | LN3341649-100ug |
TaurocholicAcid-d4MaxSpec?Standard |
252030-90-3 | ≥95% | 100ug |
RMB 1112.00 | 2023-09-07 |
Taurocholic Acid-d4 Related Literature
-
Weili Dai,Guangjun Wu,Michael Hunger Chem. Commun., 2015,51, 13779-13782
-
Guang Xu,Wei Zhang,Ying Zhang,Xiaoxia Zhao,Ping Wen,Di Ma RSC Adv., 2018,8, 19353-19361
-
Kay S. McMillan,Anthony G. McCluskey,Annette Sorensen,Marie Boyd,Michele Zagnoni Analyst, 2016,141, 100-110
-
Abdelaziz Houmam,Emad M. Hamed Chem. Commun., 2012,48, 11328-11330
Related Categories
- Solvents and Organic Chemicals Organic Compounds Lipids and lipid-like molecules Steroids and steroid derivatives Taurinated bile acids and derivatives
- Solvents and Organic Chemicals Organic Compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Taurinated bile acids and derivatives
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