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Showing NP-Card for S-Methyl-L-methionine chloride (NP0049192)

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Record Information
Version2.0
Created at2022-03-17 21:08:34 UTC
Updated at2022-03-17 21:08:34 UTC
NP-MRD IDNP0049192
Secondary Accession NumbersNone
Natural Product Identification
Common NameS-Methyl-L-methionine chloride
DescriptionS-Methyl-L-methionine chloride belongs to the class of organic compounds known as methionine and derivatives. Methionine and derivatives are compounds containing methionine or a derivative thereof resulting from reaction of methionine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. S-Methyl-L-methionine chloride is a very strong basic compound (based on its pKa). S-Methyl-L-methionine chloride is a green, malty, and potato tasting compound. Outside of the human body, S-Methyl-L-methionine chloride is found, on average, in the highest concentration within white cabbages and cabbages. S-Methyl-L-methionine chloride has also been detected, but not quantified in, soft-necked garlics and wild leeks. This could make S-methyl-L-methionine chloride a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0049192 (S-Methyl-L-methionine chloride)


  Mrv0541 02241215012D          

 11  9  0  0  0  0            999 V2000
   -0.3712   -1.0731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0319   -0.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7751   -1.0731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7751    0.5777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0319    0.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3712    0.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3712    0.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7751    0.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1144    0.5777    0.0000 S   0  3  0  0  0  0  0  0  0  0  0  0
    1.1144    1.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6099   -1.4035    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  CHG  2   9   1  11  -1
M  END
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3D MOL for NP0049192 (S-Methyl-L-methionine chloride)

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3D SDF for NP0049192 (S-Methyl-L-methionine chloride)

  Mrv0541 02241215012D          

 11  9  0  0  0  0            999 V2000
   -0.3712   -1.0731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0319   -0.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7751   -1.0731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7751    0.5777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0319    0.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3712    0.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3712    0.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7751    0.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1144    0.5777    0.0000 S   0  3  0  0  0  0  0  0  0  0  0  0
    1.1144    1.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6099   -1.4035    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  CHG  2   9   1  11  -1
M  END
> <DATABASE_ID>
NP0049192

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[Cl-].C[S+](C)CCC(N)C(O)=O

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

> <INCHI_KEY>
MYGVPKMVGSXPCQ-UHFFFAOYSA-N

> <FORMULA>
C6H14ClNO2S

> <MOLECULAR_WEIGHT>
199.699

> <EXACT_MASS>
199.043377094

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
17.55724068434111

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3-amino-3-carboxypropyl)dimethylsulfanium chloride

> <ALOGPS_LOGP>
-1.37

> <JCHEM_LOGP>
-3.3250557102888223

> <ALOGPS_LOGS>
-1.34

> <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>
63.31999999999999

> <JCHEM_REFRACTIVITY>
41.0974

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.20e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
S-methylmethionine chloride

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0049192 (S-Methyl-L-methionine chloride)
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PDB for NP0049192 (S-Methyl-L-methionine chloride)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      -0.693  -2.003   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -1.926  -1.232   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -3.314  -2.003   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0      -3.314   1.078   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -1.926   0.308   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.693   1.078   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.693   0.308   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.314   0.308   0.000  0.00  0.00           C+0
HETATM    9  S   UNK     0       2.080   1.078   0.000  0.00  0.00           S+1
HETATM   10  C   UNK     0       2.080   2.620   0.000  0.00  0.00           C+0
HETATM   11 Cl   UNK     0       3.005  -2.620   0.000  0.00  0.00          Cl-1
CONECT    1    2                                                            
CONECT    2    1    3    5                                                  
CONECT    3    2                                                            
CONECT    4    5                                                            
CONECT    5    2    4    6                                                  
CONECT    6    5    7                                                       
CONECT    7    6    9                                                       
CONECT    8    9                                                            
CONECT    9    7    8   10                                                  
CONECT   10    9                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   18    0
END

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3D PDB for NP0049192 (S-Methyl-L-methionine chloride)
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SMILES for NP0049192 (S-Methyl-L-methionine chloride)
[Cl-].C[S+](C)CCC(N)C(O)=O
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INCHI for NP0049192 (S-Methyl-L-methionine chloride)
InChI=1S/C6H13NO2S.ClH/c1-10(2)4-3-5(7)6(8)9;/h5H,3-4,7H2,1-2H3;1H
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View in JSmol
Synonyms
ValueSource
DL-Methionine-S-methylsulfonium chlorideMeSH
MMSCMeSH
Methionylmethylsulfonium chlorideMeSH
DL-Met-S-methylsulfonium chlorideMeSH
Chemical FormulaC6H14ClNO2S
Average Mass199.6990 Da
Monoisotopic Mass199.04338 Da
IUPAC Name(3-amino-3-carboxypropyl)dimethylsulfanium chloride
Traditional NameS-methylmethionine chloride
CAS Registry Number1115-84-0
SMILES
[Cl-].C[S+](C)CCC(N)C(O)=O
InChI Identifier
InChI=1S/C6H13NO2S.ClH/c1-10(2)4-3-5(7)6(8)9;/h5H,3-4,7H2,1-2H3;1H
InChI KeyMYGVPKMVGSXPCQ-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Allium ampeloprasumFooDB
Allium sativumFooDB
Brassica oleracea var. capitataFooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as methionine and derivatives. Methionine and derivatives are compounds containing methionine or a derivative thereof resulting from reaction of methionine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassAmino acids, peptides, and analogues  
Direct ParentMethionine and derivatives  
Alternative Parents
Substituents
  • Methionine or derivatives
    • 

  • Alpha-amino acid
    • 

  • Thia fatty acid
    • 

  • Fatty acid
    • 

  • Fatty acyl
    • 

  • Amino acid
    • 

  • Carboxylic acid
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Organopnictogen compound
    • 

  • Organic chloride salt
    • 

  • Organic oxygen compound
    • 

  • Organic salt
    • 

  • Primary amine
    • 

  • Organosulfur compound
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Primary aliphatic amine
    • 

  • Organic oxide
    • 

  • Carbonyl group
    • 

  • Amine
    • 

  • Organic nitrogen compound
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
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-1.3ALOGPS
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
Polarizability17.56 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0038671  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB018071  
KNApSAcK IDNot Available
Chemspider IDNot Available
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 ReferencesNot Available