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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
Names and Synonyms:
Taurocholic Acid
Ethanesulfonic acid, 2-[[(3α,5β,7α,12α)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino]-
Taurine, N-choloyl-
Cholane, ethanesulfonic acid deriv.
2-[[(3α,5β,7α,12α)-3,7,12-Trihydroxy-24-oxocholan-24-yl]amino]ethanesulfonic acid
Cholaic acid
Cholyltaurine
Taurocholic acid
Cholic acid taurine conjugate
3α,7α,12α-Trihydroxy-5β-cholanic acid-24-taurine
N-Choloyltaurine
NSC 25505
Identifiers:
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:
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
Key Properties
Melting Point
125 °C (decomp)
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 515.71 g/mol | CAS Common Chemistry |
| 515.7130000000003 g/mol | RDKit | |
| 515.2916737799999 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 133.74780000000004 | RDKit |
