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Methionine Hydroxy Analog-Calcium
CAS: 4857-44-7 | C5H10CaO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4857-44-7
Molecular Formula:
C5H10CaO3S
Molecular Mass:
190.28 g/mol
Names and Synonyms:
Methionine Hydroxy Analog-Calcium
Butanoic acid, 2-hydroxy-4-(methylthio)-, calcium salt (2:1)
Butyric acid, 2-hydroxy-4-(methylthio)-, calcium salt (2:1)
Calcium α-hydroxy-γ-methylmercaptobutyrate
MHA
DL-Methioninehydroxyanalog calcium
Calcium DL-2-hydroxy-4-methylthiobutyrate
Methionine hydroxy analog-calcium
Hydan
Hydan (methionine hydroxy analog)
Calcium DL-α-hydroxy-γ-methylthiobutyrate
NSC 1230
Methionine hydroxyl analog calcium salt
MHA 84
D-L-α-Hydroxylmethionine calcium
Identifiers:
SMILES:
CSCCC(O)C(=O)O.[Ca]
InChI:
InChI=1S/C5H10O3S.Ca/c1-9-3-2-4(6)5(7)8;/h4,6H,2-3H2,1H3,(H,7,8);
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 | 190.28 g/mol | CAS Common Chemistry |
| 190.277 g/mol | RDKit | |
| 189.99765616000002 g/mol | RDKit | |
| Canonical SMILES | [Ca].O=C(O)C(O)CCSC | CAS Common Chemistry |
| InChI | InChI=1S/C5H10O3S.Ca/c1-9-3-2-4(6)5(7)8;/h4,6H,2-3H2,1H3,(H,7,8); | CAS Common Chemistry |
| InChI Key | InChIKey=YQPLPYVXYDIYES-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methionine hydroxy analog-calcium | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 57.53 Ų | RDKit |
| LogP | -0.1958000000000002 | RDKit |
| Molar Refractivity | 42.39560000000001 | RDKit |
