Back to Search
Molecule
Taurocholic Acid
CAS: 81-24-3 · C26H45NO7S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 81-24-3
- Molecular Formula
- C26H45NO7S
- Molecular Mass
- 515.71 g/mol
Identifiers
CAS Registry Number
81-24-3
SMILES
C[C@H](CCC(O)=NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChI Key
WBWWGRHZICKQGZ-HZAMXZRMSA-N
InChI
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
Names and Synonyms
- Taurocholic Acid Synonym
- Ethanesulfonic acid, 2-[[(3α,5β,7α,12α)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino]- Synonym
- Taurine, N-choloyl- Synonym
- Cholane, ethanesulfonic acid deriv. Synonym
- 2-[[(3α,5β,7α,12α)-3,7,12-Trihydroxy-24-oxocholan-24-yl]amino]ethanesulfonic acid Synonym
- Cholaic acid Synonym
- Cholyltaurine Synonym
- Taurocholic acid Synonym
- Cholic acid taurine conjugate Synonym
- 3α,7α,12α-Trihydroxy-5β-cholanic acid-24-taurine Synonym
- N-Choloyltaurine Synonym
- NSC 25505 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 515.71 g/mol | CAS Common Chemistry |
| 515.7130000000003 g/mol | RDKit | |
| 515.713 g/mol | RDKit | |
| 515.706 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Taurocholic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(NCCS(=O)(=O)O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C | CAS Common Chemistry |
| InChI | 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 | CAS Common Chemistry |
| InChI Key | InChIKey=WBWWGRHZICKQGZ-HZAMXZRMSA-N | CAS Common Chemistry |
| Melting Point | 125 °C (decomp) | CAS Common Chemistry |
| Name | Taurocholic acid | CAS Common Chemistry |
| Heavy Atom Count | 35 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 147.65 Ų | RDKit |
| LogP | 3.208400000000001 | RDKit |
| 3.2084 | RDKit | |
| Molar Refractivity | 133.74780000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9615 | RDKit |
| 0.96 | chempirical lib | |
| Exact Mass | 515.2916737799999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
Convert
Quick conversion
MW = 515.71 g/mol. Edit any field — others recompute live.
