NP-MRD: Showing NP-Card for s-(5'-Adenosyl)-L-methionine (NP0002607)

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Record Information

Version

1.0

Created at

2020-11-23 18:25:08 UTC

Updated at

2021-08-12 19:51:38 UTC

NP-MRD ID

NP0002607

Secondary Accession Numbers

None

Natural Product Identification

Common Name

s-(5'-Adenosyl)-L-methionine

Provided By

BMRB

Description

(R)-S-adenosyl-L-methionine is also known as (R,S)-adomet. s-(5'-Adenosyl)-L-methionine is found in Arabidopsis thaliana and Escherichia coli. It was first documented in 2007 (PMID: 17264075). Based on a literature review a significant number of articles have been published on (R)-S-adenosyl-L-methionine (PMID: 17984079) (PMID: 20370499) (PMID: 20421295) (PMID: 25046177).

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


     RDKit          2D

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M  CHG  1   2   1
M  END

NP0002607
     RDKit          3D

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M  END


     RDKit          2D

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M  CHG  1   2   1
M  END
> <DATABASE_ID>
NP0002607

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[S@+](CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C(N)N=CN=C12

> <INCHI_IDENTIFIER>
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)/p+1/t7-,8+,10+,11+,14+,27+/m0/s1

> <INCHI_KEY>
MEFKEPWMEQBLKI-TYYLHDHTSA-O

> <FORMULA>
C15H23N6O5S

> <MOLECULAR_WEIGHT>
399.45

> <EXACT_MASS>
399.144515459

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
39.498171482611646

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(3S)-3-amino-3-carboxypropyl]({[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl})methylsulfanium

> <ALOGPS_LOGP>
-1.99

> <JCHEM_LOGP>
-5.318663457073791

> <ALOGPS_LOGS>
-2.56

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.444250657541687

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7027541004150226

> <JCHEM_PKA_STRONGEST_BASIC>
9.414366078981788

> <JCHEM_POLAR_SURFACE_AREA>
182.63

> <JCHEM_REFRACTIVITY>
96.23489999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
SAMe

> <JCHEM_VEBER_RULE>
0

$$$$

NP0002607
     RDKit          3D

 50 52  0  0  0  0  0  0  0  0999 V2000
    3.0803   -3.1343   -1.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3182   -1.4781   -1.4916 S   0  0  0  0  0  3  0  0  0  0  0  0
    3.0851   -0.6189   -0.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6127   -0.5809   -0.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1976    0.1635    0.8253 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6739    1.5001    0.8991 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6812    0.2326    0.6219 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3553   -0.8241    0.5279 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3480    1.4388    0.5322 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6259   -1.7810   -1.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2826   -0.6088   -1.0845 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5839   -1.0996   -0.8099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2504    0.0497   -0.3915 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5862   -0.1866    0.0267 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1819   -1.3329    0.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4641   -1.0722    0.7139 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7194    0.2494    0.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7994    1.0620    0.7065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0370    0.5444    1.1475 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6983    2.3697    0.4434 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5484    2.9219    0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4882    2.1105   -0.1318 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5276    0.7853    0.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3364    0.5142    0.7091 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5857    1.8391    0.9767 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0323    0.3066    0.0443 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3566    1.5733   -0.4836 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5666   -3.7782   -2.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9171   -3.4778   -0.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1452   -2.9739   -1.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9007   -1.0807    0.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7814    0.4681   -0.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8684   -0.1125   -1.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0111   -1.6070   -0.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0247   -0.3495    1.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8656    2.0541    0.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9480    1.9639    1.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8041    2.2978    0.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5375   -2.3848   -0.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2538   -2.4889   -1.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3107   -0.0784   -2.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2112    0.7685   -1.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6962   -2.3042    0.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1928    0.4270    2.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7414    0.3020    0.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4105    3.9686   -0.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4321   -0.1241    1.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6914    1.9808    1.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7572   -0.0629    0.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0270    1.6483   -1.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  2 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 13 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 11  1  0
 23 14  1  0
 23 17  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  1
  6 36  1  0
  6 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  6
 13 42  1  6
 15 43  1  0
 19 44  1  0
 19 45  1  0
 21 46  1  0
 24 47  1  1
 25 48  1  0
 26 49  1  1
 27 50  1  0
M  CHG  1   2   1
M  END

HEADER    PROTEIN                                 02-FEB-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-FEB-21         0                                  
HETATM    1  C   UNK     0       0.695   8.134   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.362   9.674   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.029  10.444   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.639  10.444   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.425   6.374   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.496   5.082   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.696  10.444   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.973   9.674   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.934   4.564   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.379  10.300   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.410   9.156   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -7.340   3.937   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.773   6.095   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.640   7.822   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.030   9.674   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       4.696  11.984   0.000  0.00  0.00           N+0
HETATM   17  N   UNK     0      -7.501   2.406   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0      -8.586   4.842   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0      -7.018   7.000   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0      -4.527   3.937   0.000  0.00  0.00           N+0
HETATM   21  N   UNK     0      -4.266   6.415   0.000  0.00  0.00           N+0
HETATM   22  O   UNK     0      -3.700  11.807   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -5.941   9.317   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       7.363  10.444   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       6.030   8.134   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -2.134   8.142   0.000  0.00  0.00           O+0
HETATM   27  S   UNK     0       0.695   9.674   0.000  0.00  0.00           S+1
CONECT    1   27                                                            
CONECT    2    3    7                                                       
CONECT    3    2   27                                                       
CONECT    4    8   27                                                       
CONECT    5   18   19                                                       
CONECT    6   20   21                                                       
CONECT    7    2   15   16                                                  
CONECT    8    4   10   26                                                  
CONECT    9   12   13   20                                                  
CONECT   10    8   11   22                                                  
CONECT   11   10   14   23                                                  
CONECT   12    9   17   18                                                  
CONECT   13    9   19   21                                                  
CONECT   14   11   21   26                                                  
CONECT   15    7   24   25                                                  
CONECT   16    7                                                            
CONECT   17   12                                                            
CONECT   18    5   12                                                       
CONECT   19    5   13                                                       
CONECT   20    6    9                                                       
CONECT   21    6   13   14                                                  
CONECT   22   10                                                            
CONECT   23   11                                                            
CONECT   24   15                                                            
CONECT   25   15                                                            
CONECT   26    8   14                                                       
CONECT   27    1    3    4                                                  
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    NP0002607
HETATM    1  C1  UNL     1       3.080  -3.134  -1.440  1.00  0.00           C  
HETATM    2  S1  UNL     1       2.318  -1.478  -1.492  1.00  0.00           S1+
HETATM    3  C2  UNL     1       3.085  -0.619  -0.145  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.613  -0.581  -0.356  1.00  0.00           C  
HETATM    5  C4  UNL     1       5.198   0.163   0.825  1.00  0.00           C  
HETATM    6  N1  UNL     1       4.674   1.500   0.899  1.00  0.00           N  
HETATM    7  C5  UNL     1       6.681   0.233   0.622  1.00  0.00           C  
HETATM    8  O1  UNL     1       7.355  -0.824   0.528  1.00  0.00           O  
HETATM    9  O2  UNL     1       7.348   1.439   0.532  1.00  0.00           O  
HETATM   10  C6  UNL     1       0.626  -1.781  -1.112  1.00  0.00           C  
HETATM   11  C7  UNL     1      -0.283  -0.609  -1.085  1.00  0.00           C  
HETATM   12  O3  UNL     1      -1.584  -1.100  -0.810  1.00  0.00           O  
HETATM   13  C8  UNL     1      -2.250   0.050  -0.392  1.00  0.00           C  
HETATM   14  N2  UNL     1      -3.586  -0.187   0.027  1.00  0.00           N  
HETATM   15  C9  UNL     1      -4.182  -1.333   0.400  1.00  0.00           C  
HETATM   16  N3  UNL     1      -5.464  -1.072   0.714  1.00  0.00           N  
HETATM   17  C10 UNL     1      -5.719   0.249   0.549  1.00  0.00           C  
HETATM   18  C11 UNL     1      -6.799   1.062   0.707  1.00  0.00           C  
HETATM   19  N4  UNL     1      -8.037   0.544   1.148  1.00  0.00           N  
HETATM   20  N5  UNL     1      -6.698   2.370   0.443  1.00  0.00           N  
HETATM   21  C12 UNL     1      -5.548   2.922   0.021  1.00  0.00           C  
HETATM   22  N6  UNL     1      -4.488   2.110  -0.132  1.00  0.00           N  
HETATM   23  C13 UNL     1      -4.528   0.785   0.117  1.00  0.00           C  
HETATM   24  C14 UNL     1      -1.336   0.514   0.709  1.00  0.00           C  
HETATM   25  O4  UNL     1      -1.586   1.839   0.977  1.00  0.00           O  
HETATM   26  C15 UNL     1       0.032   0.307   0.044  1.00  0.00           C  
HETATM   27  O5  UNL     1       0.357   1.573  -0.484  1.00  0.00           O  
HETATM   28  H1  UNL     1       2.567  -3.778  -2.170  1.00  0.00           H  
HETATM   29  H2  UNL     1       2.917  -3.478  -0.404  1.00  0.00           H  
HETATM   30  H3  UNL     1       4.145  -2.974  -1.643  1.00  0.00           H  
HETATM   31  H4  UNL     1       2.901  -1.081   0.838  1.00  0.00           H  
HETATM   32  H5  UNL     1       2.781   0.468  -0.164  1.00  0.00           H  
HETATM   33  H6  UNL     1       4.868  -0.113  -1.314  1.00  0.00           H  
HETATM   34  H7  UNL     1       5.011  -1.607  -0.353  1.00  0.00           H  
HETATM   35  H8  UNL     1       5.025  -0.350   1.775  1.00  0.00           H  
HETATM   36  H9  UNL     1       4.866   2.054   0.035  1.00  0.00           H  
HETATM   37  H10 UNL     1       4.948   1.964   1.777  1.00  0.00           H  
HETATM   38  H11 UNL     1       6.804   2.298   0.623  1.00  0.00           H  
HETATM   39  H12 UNL     1       0.537  -2.385  -0.149  1.00  0.00           H  
HETATM   40  H13 UNL     1       0.254  -2.489  -1.905  1.00  0.00           H  
HETATM   41  H14 UNL     1      -0.311  -0.078  -2.054  1.00  0.00           H  
HETATM   42  H15 UNL     1      -2.211   0.768  -1.220  1.00  0.00           H  
HETATM   43  H16 UNL     1      -3.696  -2.304   0.438  1.00  0.00           H  
HETATM   44  H17 UNL     1      -8.193   0.427   2.180  1.00  0.00           H  
HETATM   45  H18 UNL     1      -8.741   0.302   0.424  1.00  0.00           H  
HETATM   46  H19 UNL     1      -5.410   3.969  -0.206  1.00  0.00           H  
HETATM   47  H20 UNL     1      -1.432  -0.124   1.612  1.00  0.00           H  
HETATM   48  H21 UNL     1      -1.691   1.981   1.961  1.00  0.00           H  
HETATM   49  H22 UNL     1       0.757  -0.063   0.780  1.00  0.00           H  
HETATM   50  H23 UNL     1       0.027   1.648  -1.420  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3   10
CONECT    3    4   31   32
CONECT    4    5   33   34
CONECT    5    6    7   35
CONECT    6   36   37
CONECT    7    8    8    9
CONECT    9   38
CONECT   10   11   39   40
CONECT   11   12   26   41
CONECT   12   13
CONECT   13   14   24   42
CONECT   14   15   23
CONECT   15   16   16   43
CONECT   16   17
CONECT   17   18   18   23
CONECT   18   19   20
CONECT   19   44   45
CONECT   20   21   21
CONECT   21   22   46
CONECT   22   23   23
CONECT   24   25   26   47
CONECT   25   48
CONECT   26   27   49
CONECT   27   50
END

NP0002607
     RDKit          3D

50 52  0  0  0  0  0  0  0  0999 V2000
    3.0803   -3.1343   -1.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3182   -1.4781   -1.4916 S   0  0  0  0  0  3  0  0  0  0  0  0
    3.0851   -0.6189   -0.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6127   -0.5809   -0.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1976    0.1635    0.8253 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6739    1.5001    0.8991 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6812    0.2326    0.6219 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3553   -0.8241    0.5279 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3480    1.4388    0.5322 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6259   -1.7810   -1.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2826   -0.6088   -1.0845 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5839   -1.0996   -0.8099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2504    0.0497   -0.3915 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5862   -0.1866    0.0267 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1819   -1.3329    0.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4641   -1.0722    0.7139 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7194    0.2494    0.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7994    1.0620    0.7065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0370    0.5444    1.1475 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6983    2.3697    0.4434 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5484    2.9219    0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4882    2.1105   -0.1318 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5276    0.7853    0.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3364    0.5142    0.7091 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5857    1.8391    0.9767 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0323    0.3066    0.0443 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3566    1.5733   -0.4836 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5666   -3.7782   -2.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9171   -3.4778   -0.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1452   -2.9739   -1.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9007   -1.0807    0.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7814    0.4681   -0.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8684   -0.1125   -1.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0111   -1.6070   -0.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0247   -0.3495    1.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8656    2.0541    0.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9480    1.9639    1.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8041    2.2978    0.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5375   -2.3848   -0.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2538   -2.4889   -1.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3107   -0.0784   -2.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2112    0.7685   -1.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6962   -2.3042    0.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1928    0.4270    2.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7414    0.3020    0.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4105    3.9686   -0.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4321   -0.1241    1.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6914    1.9808    1.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7572   -0.0629    0.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0270    1.6483   -1.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  2 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 13 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 11  1  0
 23 14  1  0
 23 17  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  1
  6 36  1  0
  6 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  6
 13 42  1  6
 15 43  1  0
 19 44  1  0
 19 45  1  0
 21 46  1  0
 24 47  1  1
 25 48  1  0
 26 49  1  1
 27 50  1  0
M  CHG  1   2   1
M  END

View in JSmol

Synonyms

Value	Source
(R,S)-AdoMet	ChEBI

Chemical Formula

C₁₅H₂₃N₆O₅S

Average Mass

399.4500 Da

Monoisotopic Mass

399.14452 Da

IUPAC Name

[(3S)-3-amino-3-carboxypropyl]({[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl})methylsulfanium

Traditional Name

SAMe

CAS Registry Number

Not Available

SMILES

[H]OC(=O)[C@@]([H])(N([H])[H])C([H])([H])C([H])([H])[S@@+](C([H])([H])[H])C([H])([H])[C@@]1([H])O[C@@]([H])(N2C([H])=NC3=C(N=C([H])N=C23)N([H])[H])[C@]([H])(O[H])[C@]1([H])O[H]

InChI Identifier

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)/p+1/t7-,8+,10+,11+,14+,27+/m0/s1

InChI Key

MEFKEPWMEQBLKI-TYYLHDHTSA-O

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, experimental)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Arabidopsis thaliana	Plant	KNApSAcK
Escherichia coli	Bacteria	KNApSAcK

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-2	ALOGPS
logP	-5.3	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	1.7	ChemAxon
pKa (Strongest Basic)	9.41	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	182.63 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	96.23 m³·mol⁻¹	ChemAxon
Polarizability	39.5 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

21865163

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

33440

Good Scents ID

Not Available

References

General References

Ulrich EL, Akutsu H, Doreleijers JF, Harano Y, Ioannidis YE, Lin J, Livny M, Mading S, Maziuk D, Miller Z, Nakatani E, Schulte CF, Tolmie DE, Kent Wenger R, Yao H, Markley JL: BioMagResBank. Nucleic Acids Res. 2008 Jan;36(Database issue):D402-8. doi: 10.1093/nar/gkm957. Epub 2007 Nov 4. [PubMed:17984079 ]
Vinci CR, Clarke SG: Recognition of age-damaged (R,S)-adenosyl-L-methionine by two methyltransferases in the yeast Saccharomyces cerevisiae. J Biol Chem. 2007 Mar 23;282(12):8604-12. doi: 10.1074/jbc.M610029200. Epub 2007 Jan 30. [PubMed:17264075 ]
Vinci CR, Clarke SG: Yeast, plants, worms, and flies use a methyltransferase to metabolize age-damaged (R,S)-AdoMet, but what do mammals do? Rejuvenation Res. 2010 Apr-Jun;13(2-3):362-4. doi: 10.1089/rej.2009.0956. [PubMed:20370499 ]
Vinci CR, Clarke SG: Homocysteine methyltransferases Mht1 and Sam4 prevent the accumulation of age-damaged (R,S)-AdoMet in the yeast Saccharomyces cerevisiae. J Biol Chem. 2010 Jul 2;285(27):20526-31. doi: 10.1074/jbc.M110.113076. Epub 2010 Apr 26. [PubMed:20421295 ]
Bradbury LM, Ziemak MJ, El Badawi-Sidhu M, Fiehn O, Hanson AD: Plant-driven repurposing of the ancient S-adenosylmethionine repair enzyme homocysteine S-methyltransferase. Biochem J. 2014 Oct 15;463(2):279-86. doi: 10.1042/BJ20140753. [PubMed:25046177 ]

Showing NP-Card for s-(5'-Adenosyl)-L-methionine (NP0002607)

MOL for NP0002607 (s-(5'-Adenosyl)-L-methionine)

3D MOL for NP0002607 (s-(5'-Adenosyl)-L-methionine)

3D SDF for NP0002607 (s-(5'-Adenosyl)-L-methionine)

3D-SDF for NP0002607 (s-(5'-Adenosyl)-L-methionine)

PDB for NP0002607 (s-(5'-Adenosyl)-L-methionine)

3D PDB for NP0002607 (s-(5'-Adenosyl)-L-methionine)

SMILES for NP0002607 (s-(5'-Adenosyl)-L-methionine)

INCHI for NP0002607 (s-(5'-Adenosyl)-L-methionine)

Structure for NP0002607 (s-(5'-Adenosyl)-L-methionine)

3D Structure for NP0002607 (s-(5'-Adenosyl)-L-methionine)