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S-Adenosyl Methionine
CAS: 29908-03-0 | C15H22N6O5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
29908-03-0
Molecular Formula:
C15H22N6O5S
Molecular Mass:
398.45 g/mol
Names and Synonyms:
S-Adenosyl Methionine
Adenosine, 5′-[[(3S)-3-amino-3-carboxypropyl]methylsulfonio]-5′-deoxy-, inner salt
Adenosine, 5′-[(L-3-amino-3-carboxypropyl)methylsulfonio]-5′-deoxy-, hydroxide, inner salt
Adenosine, 5′-[(3-amino-3-carboxypropyl)methylsulfonio]-5′-deoxy-, hydroxide, inner salt, (3S)-
Methionine, S-adenosyl-
S-Adenosylmethionine
S-Adenosyl-L-methionine
L-Methionine, S-adenosyl-
L-S-Adenosylmethionine
Ademetionine
SAMe
Adenosyl-L-methionine
Active methionine
S Amet
Donamet
AdoMet
Transmetil
SAM
SAH (S-Adenosylmethionine)
S-Adenosyl methionine
Identifiers:
SMILES:
C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChI:
InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/t7-,8+,10+,11+,14+,27?/m0/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
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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 | 398.45 g/mol | CAS Common Chemistry |
| 398.4450000000001 g/mol | RDKit | |
| 398.137238804 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/S-Adenosyl_methionine | CAS Common Chemistry |
| Canonical SMILES | O=C([O-])C(N)CC[S+](C)CC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/t7-,8+,10+,11+,14+,27?/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MEFKEPWMEQBLKI-AIRLBKTGSA-N | CAS Common Chemistry |
| Name | S-Adenosyl-L-methionine | CAS Common Chemistry |
| S-Adenosyl methionine | CAS Common Chemistry | |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 11 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 185.45999999999998 Ų | RDKit |
| LogP | -3.256899999999996 | RDKit |
| Molar Refractivity | 96.28140000000002 | RDKit |
