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

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Record Information

Version

2.0

Created at

2020-11-23 18:25:42 UTC

Updated at

2021-08-12 19:51:42 UTC

NP-MRD ID

NP0002633

Secondary Accession Numbers

None

Natural Product Identification

Common Name

L-Methionine methylsulfonium iodide

Provided By

BMRB

Description

Based on a literature review very few articles have been published on (2S)-2-amino-4-(dimethylsulfaniumyl)butanoate hydroiodide.

Structure

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


     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

$$$$

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

View in JSmol

Synonyms

Value	Source
(2S)-2-Amino-4-(dimethylsulfaniumyl)butanoic acid hydroiodide	Generator
(2S)-2-Amino-4-(dimethylsulphaniumyl)butanoate hydroiodide	Generator
(2S)-2-Amino-4-(dimethylsulphaniumyl)butanoic acid hydroiodide	Generator

Chemical Formula

C₆H₁₄INO₂S

Average Mass

291.1500 Da

Monoisotopic Mass

290.97899 Da

IUPAC Name

[(3S)-3-amino-3-carboxypropyl]dimethylsulfanium iodide

Traditional Name

S-methyl-L-methionine iodide

CAS Registry Number

Not 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 Key

YFDARUPBTIEXOS-JEDNCBNOSA-N

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

Not Available

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	-1.4	ALOGPS
logP	-3.3	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	2.24	ChemAxon
pKa (Strongest Basic)	9.41	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	63.32 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	41.1 m³·mol⁻¹	ChemAxon
Polarizability	17.63 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

128518

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

Not Available

Good Scents ID

Not Available

References

General References

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

MOL for NP0002633 (L-Methionine methylsulfonium iodide)

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

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

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

PDB for NP0002633 (L-Methionine methylsulfonium iodide)

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

SMILES for NP0002633 (L-Methionine methylsulfonium iodide)

INCHI for NP0002633 (L-Methionine methylsulfonium iodide)

Structure for NP0002633 (L-Methionine methylsulfonium iodide)

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