Np mrd loader

Showing NP-Card for L-Methionine methylsulfonium iodide (NP0002633)

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Record Information
Version1.0
Created at2020-11-23 18:25:42 UTC
Updated at2021-08-12 19:51:42 UTC
NP-MRD IDNP0002633
Secondary Accession NumbersNone
Natural Product Identification
Common NameL-Methionine methylsulfonium iodide
Provided ByBMRBBMRB logo
Description It was first documented in 2008 (PMID: 17984079). Based on a literature review very few articles have been published on (2S)-2-amino-4-(dimethylsulfaniumyl)butanoate hydroiodide.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for NP0002633 (L-Methionine methylsulfonium iodide)


     RDKit          2D

 25 23  0  0  0  0  0  0  0  0999 V2000
   -2.5944   -1.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0476   -0.1525    0.0000 S   0  0  0  0  0  3  0  0  0  0  0  0
   -2.9839    1.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5646    0.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9185    0.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4015    0.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1766    2.0053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6264   -0.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5774   -2.0330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0232   -1.5076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9416    0.0000 I   0  0  0  0  0 15  0  0  0  0  0  0
   -3.9912   -1.0025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1975   -2.0960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1411   -2.9461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1558    0.0831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8120    1.9557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9202    2.1913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3397   -1.4106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7895    1.5555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5145    1.7419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9609   -1.2021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8846    0.7471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3485    2.9416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8569    2.7182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2481   -2.9906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  6
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  1
  1 13  1  0
  1 14  1  0
  3 15  1  6
  3 16  1  0
  3 17  1  0
  4 18  1  1
  4 19  1  0
  5 20  1  6
  5 21  1  0
  6 22  1  1
  7 23  1  0
  7 24  1  0
 10 25  1  0
M  CHG  2   2   1  11  -1
M  END
Download

3D MOL for NP0002633 (L-Methionine methylsulfonium iodide)

NP0002633
     RDKit          3D

 25 23  0  0  0  0  0  0  0  0999 V2000
    3.2267   -0.5304    0.9651 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0257   -0.2681   -0.3198 S   0  0  0  0  0  3  0  0  0  0  0  0
    2.2888    1.3561   -0.9981 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4295   -0.3439    0.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6840   -0.1355   -0.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9865   -0.2365    0.2145 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0232   -1.5114    0.7917 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1398    0.1064   -0.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0571   -0.7191   -0.8081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1868    1.3485   -1.2551 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 I   0  0  0  0  0 15  0  0  0  0  0  0
    2.7794   -0.2161    1.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1509    0.0221    0.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3744   -1.6310    1.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5366    1.5915   -1.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2423    2.1255   -0.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2969    1.3718   -1.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2833   -1.3085    0.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3516    0.4470    1.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6216    0.8024   -1.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7290   -0.9929   -1.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8701    0.5291    1.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7925   -2.3204    0.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3332   -1.6234    1.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5624    2.1368   -0.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  1
  7 23  1  0
  7 24  1  0
 10 25  1  0
M  CHG  2   2   1  11  -1
M  END
Download

3D SDF for NP0002633 (L-Methionine methylsulfonium iodide)


     RDKit          2D

 25 23  0  0  0  0  0  0  0  0999 V2000
   -2.5944   -1.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0476   -0.1525    0.0000 S   0  0  0  0  0  3  0  0  0  0  0  0
   -2.9839    1.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5646    0.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9185    0.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4015    0.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1766    2.0053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6264   -0.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5774   -2.0330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0232   -1.5076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9416    0.0000 I   0  0  0  0  0 15  0  0  0  0  0  0
   -3.9912   -1.0025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1975   -2.0960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1411   -2.9461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1558    0.0831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8120    1.9557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9202    2.1913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3397   -1.4106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7895    1.5555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5145    1.7419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9609   -1.2021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8846    0.7471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3485    2.9416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8569    2.7182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2481   -2.9906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  6
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  1
  1 13  1  0
  1 14  1  0
  3 15  1  6
  3 16  1  0
  3 17  1  0
  4 18  1  1
  4 19  1  0
  5 20  1  6
  5 21  1  0
  6 22  1  1
  7 23  1  0
  7 24  1  0
 10 25  1  0
M  CHG  2   2   1  11  -1
M  END
> <DATABASE_ID>
NP0002633

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[I-].[H]OC(=O)[C@@]([H])(N([H])[H])C([H])([H])C([H])([H])[S+](C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C6H13NO2S.HI/c1-10(2)4-3-5(7)6(8)9;/h5H,3-4,7H2,1-2H3;1H/t5-;/m0./s1

> <INCHI_KEY>
YFDARUPBTIEXOS-JEDNCBNOSA-N

> <FORMULA>
C6H14INO2S

> <MOLECULAR_WEIGHT>
291.15

> <EXACT_MASS>
290.97899

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
17.633785321617186

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(3S)-3-amino-3-carboxypropyl]dimethylsulfanium iodide

> <ALOGPS_LOGP>
-1.37

> <JCHEM_LOGP>
-3.325055710288822

> <ALOGPS_LOGS>
-2.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.236989607571266

> <JCHEM_PKA_STRONGEST_BASIC>
9.414777499242314

> <JCHEM_POLAR_SURFACE_AREA>
63.32

> <JCHEM_REFRACTIVITY>
41.0974

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
S-methyl-L-methionine iodide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0002633 (L-Methionine methylsulfonium iodide)

NP0002633
     RDKit          3D

 25 23  0  0  0  0  0  0  0  0999 V2000
    3.2267   -0.5304    0.9651 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0257   -0.2681   -0.3198 S   0  0  0  0  0  3  0  0  0  0  0  0
    2.2888    1.3561   -0.9981 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4295   -0.3439    0.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6840   -0.1355   -0.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9865   -0.2365    0.2145 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0232   -1.5114    0.7917 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1398    0.1064   -0.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0571   -0.7191   -0.8081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1868    1.3485   -1.2551 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 I   0  0  0  0  0 15  0  0  0  0  0  0
    2.7794   -0.2161    1.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1509    0.0221    0.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3744   -1.6310    1.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5366    1.5915   -1.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2423    2.1255   -0.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2969    1.3718   -1.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2833   -1.3085    0.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3516    0.4470    1.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6216    0.8024   -1.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7290   -0.9929   -1.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8701    0.5291    1.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7925   -2.3204    0.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3332   -1.6234    1.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5624    2.1368   -0.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  1
  7 23  1  0
  7 24  1  0
 10 25  1  0
M  CHG  2   2   1  11  -1
M  END
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PDB for NP0002633 (L-Methionine methylsulfonium iodide)

HEADER    PROTEIN                                 12-NOV-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 200814                                            
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-NOV-20         0                                  
HETATM    1  C   UNK     0      14.310  -1.654  -0.439  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.854  -2.562   1.083  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.313   0.124  -0.434  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.860   0.078  -0.440  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.694   1.551  -0.415  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.240   1.597  -0.427  0.00  0.00           C+0
HETATM    7  N   UNK     0      10.193   2.281   0.762  0.00  0.00           N+0
HETATM    8  O   UNK     0       7.655   2.675  -0.454  0.00  0.00           O+0
HETATM    9  O   UNK     0       7.535   0.600  -0.415  0.00  0.00           O+0
HETATM   10  S   UNK     0      12.519  -1.594  -0.284  0.00  0.00           S+1
HETATM   11  H   UNK     0      14.749  -1.146   0.420  0.00  0.00           H+0
HETATM   12  H   UNK     0      14.617  -1.148  -1.354  0.00  0.00           H+0
HETATM   13  H   UNK     0      14.647  -2.690  -0.462  0.00  0.00           H+0
HETATM   14  H   UNK     0      10.767  -2.612   1.021  0.00  0.00           H+0
HETATM   15  H   UNK     0      12.139  -2.082   2.020  0.00  0.00           H+0
HETATM   16  H   UNK     0      12.257  -3.573   1.053  0.00  0.00           H+0
HETATM   17  H   UNK     0       9.957  -0.413  -1.318  0.00  0.00           H+0
HETATM   18  H   UNK     0       9.945  -0.409   0.445  0.00  0.00           H+0
HETATM   19  H   UNK     0      12.248   0.521  -1.359  0.00  0.00           H+0
HETATM   20  H   UNK     0      12.264   0.635   0.405  0.00  0.00           H+0
HETATM   21  H   UNK     0      10.050   2.082  -1.302  0.00  0.00           H+0
HETATM   22  H   UNK     0       9.796   3.223   0.751  0.00  0.00           H+0
HETATM   23  H   UNK     0       9.842   1.807   1.597  0.00  0.00           H+0
HETATM   24  H   UNK     0       6.775   2.708  -0.454  0.00  0.00           H+0
HETATM   25  I   UNK     0       0.000   0.000   0.000  0.00  0.00           I-1
CONECT    1   10   11   12   13                                             
CONECT    2   14   15   16   10                                             
CONECT    3    5   17   18    4                                             
CONECT    4    3   19   20   10                                             
CONECT    5    3    6    7   21                                             
CONECT    6    5    8    9                                                  
CONECT    7    5   22   23                                                  
CONECT    8    6   24                                                       
CONECT    9    6                                                            
CONECT   10    1    2    4                                                  
CONECT   11    1                                                            
CONECT   12    1                                                            
CONECT   13    1                                                            
CONECT   14    2                                                            
CONECT   15    2                                                            
CONECT   16    2                                                            
CONECT   17    3                                                            
CONECT   18    3                                                            
CONECT   19    4                                                            
CONECT   20    4                                                            
CONECT   21    5                                                            
CONECT   22    7                                                            
CONECT   23    7                                                            
CONECT   24    8                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   46    0
END
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3D PDB for NP0002633 (L-Methionine methylsulfonium iodide)

COMPND    NP0002633
HETATM    1  C1  UNL     1       3.227  -0.530   0.965  1.00  0.00           C  
HETATM    2  S1  UNL     1       2.026  -0.268  -0.320  1.00  0.00           S1+
HETATM    3  C2  UNL     1       2.289   1.356  -0.998  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.429  -0.344   0.398  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.684  -0.136  -0.594  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.986  -0.236   0.215  1.00  0.00           C  
HETATM    7  N1  UNL     1      -2.023  -1.511   0.792  1.00  0.00           N  
HETATM    8  C6  UNL     1      -3.140   0.106  -0.643  1.00  0.00           C  
HETATM    9  O1  UNL     1      -4.057  -0.719  -0.808  1.00  0.00           O  
HETATM   10  O2  UNL     1      -3.187   1.348  -1.255  1.00  0.00           O  
HETATM   11  I1  UNL     1       0.000   0.000   0.000  1.00  0.00           I1-
HETATM   12  H1  UNL     1       2.779  -0.216   1.947  1.00  0.00           H  
HETATM   13  H2  UNL     1       4.151   0.022   0.799  1.00  0.00           H  
HETATM   14  H3  UNL     1       3.374  -1.631   1.062  1.00  0.00           H  
HETATM   15  H4  UNL     1       1.537   1.592  -1.777  1.00  0.00           H  
HETATM   16  H5  UNL     1       2.242   2.126  -0.211  1.00  0.00           H  
HETATM   17  H6  UNL     1       3.297   1.372  -1.460  1.00  0.00           H  
HETATM   18  H7  UNL     1       0.283  -1.309   0.896  1.00  0.00           H  
HETATM   19  H8  UNL     1       0.352   0.447   1.183  1.00  0.00           H  
HETATM   20  H9  UNL     1      -0.622   0.802  -1.145  1.00  0.00           H  
HETATM   21  H10 UNL     1      -0.729  -0.993  -1.311  1.00  0.00           H  
HETATM   22  H11 UNL     1      -1.870   0.529   1.030  1.00  0.00           H  
HETATM   23  H12 UNL     1      -1.792  -2.320   0.235  1.00  0.00           H  
HETATM   24  H13 UNL     1      -2.333  -1.623   1.744  1.00  0.00           H  
HETATM   25  H14 UNL     1      -3.562   2.137  -0.742  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    4
CONECT    3   15   16   17
CONECT    4    5   18   19
CONECT    5    6   20   21
CONECT    6    7    8   22
CONECT    7   23   24
CONECT    8    9    9   10
CONECT   10   25
END
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SMILES for NP0002633 (L-Methionine methylsulfonium iodide)

[I-].[H]OC(=O)[C@@]([H])(N([H])[H])C([H])([H])C([H])([H])[S+](C([H])([H])[H])C([H])([H])[H]
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INCHI for NP0002633 (L-Methionine methylsulfonium iodide)

InChI=1S/C6H13NO2S.HI/c1-10(2)4-3-5(7)6(8)9;/h5H,3-4,7H2,1-2H3;1H/t5-;/m0./s1
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View in JSmol
Synonyms
ValueSource
(2S)-2-Amino-4-(dimethylsulfaniumyl)butanoic acid hydroiodideGenerator
(2S)-2-Amino-4-(dimethylsulphaniumyl)butanoate hydroiodideGenerator
(2S)-2-Amino-4-(dimethylsulphaniumyl)butanoic acid hydroiodideGenerator
Chemical FormulaC6H14INO2S
Average Mass291.1500 Da
Monoisotopic Mass290.97899 Da
IUPAC Name[(3S)-3-amino-3-carboxypropyl]dimethylsulfanium iodide
Traditional NameS-methyl-L-methionine iodide
CAS Registry NumberNot Available
SMILES
[I-].[H]OC(=O)[C@@]([H])(N([H])[H])C([H])([H])C([H])([H])[S+](C([H])([H])[H])C([H])([H])[H]
InChI Identifier
InChI=1S/C6H13NO2S.HI/c1-10(2)4-3-5(7)6(8)9;/h5H,3-4,7H2,1-2H3;1H/t5-;/m0./s1
InChI KeyYFDARUPBTIEXOS-JEDNCBNOSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, experimental)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-1.4ALOGPS
logP-3.3ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)2.24ChemAxon
pKa (Strongest Basic)9.41ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area63.32 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity41.1 m³·mol⁻¹ChemAxon
Polarizability17.63 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID128518
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. 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 ]