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Molecule
Glycocholic Acid
CAS: 475-31-0 · C26H43NO6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 475-31-0
- Molecular Formula
- C26H43NO6
- Molecular Mass
- 465.63 g/mol
Identifiers
CAS Registry Number
475-31-0
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](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChI Key
RFDAIACWWDREDC-FRVQLJSFSA-N
InChI
InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1
Names and Synonyms
- Glycocholic Acid Synonym
- Glycine, N-[(3α,5β,7α,12α)-3,7,12-trihydroxy-24-oxocholan-24-yl]- Synonym
- Glycine, N-choloyl- Synonym
- Glycoreductodehydrocholic acid Synonym
- 5β-Cholan-24-amide, N-(carboxymethyl)-3α,7α,12α-trihydroxy- Synonym
- Cholane, glycine deriv. Synonym
- N-[(3α,5β,7α,12α)-3,7,12-Trihydroxy-24-oxocholan-24-yl]glycine Synonym
- N-Choloylglycine Synonym
- Glycocholic acid Synonym
- 3α,7α,12α-Trihydroxy-5β-cholan-24-oylglycine Synonym
- Glycine cholate Synonym
- Cholylglycine Synonym
- 3α,7α,12α-Trihydroxy-5β-cholanic acid-24-glycine Synonym
- 3α,7α,12α-Trihydroxy-N-(carboxymethyl)-5β-cholan-24-amide Synonym
- Glycylcholic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 465.63 g/mol | CAS Common Chemistry |
| 465.6310000000003 g/mol | RDKit | |
| 465.631 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Glycocholic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CNC(=O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C | CAS Common Chemistry |
| InChI | InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=RFDAIACWWDREDC-FRVQLJSFSA-N | CAS Common Chemistry |
| Melting Point | 166.5 °C | CAS Common Chemistry |
| Name | Glycocholic acid | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 130.58 Ų | RDKit |
| LogP | 3.4052000000000024 | RDKit |
| 3.4052 | RDKit | |
| Molar Refractivity | 124.96800000000007 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9231 | RDKit |
| 0.92 | chempirical lib | |
| Exact Mass | 465.30903809599994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 465.63 g/mol. Edit any field — others recompute live.
