Showing metabocard for N(alpha)-acetyl-L-methionine (MMDBc0056205)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-17 20:19:30 UTC
Update Date2022-08-12 20:09:37 UTC
Metabolite IDMMDBc0056205
Metabolite Identification
Common NameN(alpha)-acetyl-L-methionine
DescriptionN-acetyl-L-methionine(1-), also known as acetylmethioninate or acetyl-L-methioninic acid, 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. Based on a literature review a significant number of articles have been published on N-acetyl-L-methionine(1-).
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fecc4471108>


  Mrv1652306172222192D          

 13 12  0  0  1  0            999 V2000
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.3000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  4  0  0  0
  6  3  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  2  0  0  0  0
  6  8  1  1  0  0  0
  9  5  1  0  0  0  0
 10  7  2  0  0  0  0
 11  7  1  0  0  0  0
 12  2  1  0  0  0  0
 12  4  1  0  0  0  0
  6 13  1  1  0  0  0
M  CHG  1   9  -1
M  END
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3D MOL for #<Metabolite:0x00007fecc4471108>

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3D SDF for #<Metabolite:0x00007fecc4471108>

  Mrv1652306172222192D          

 13 12  0  0  1  0            999 V2000
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.3000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  4  0  0  0
  6  3  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  2  0  0  0  0
  6  8  1  1  0  0  0
  9  5  1  0  0  0  0
 10  7  2  0  0  0  0
 11  7  1  0  0  0  0
 12  2  1  0  0  0  0
 12  4  1  0  0  0  0
  6 13  1  1  0  0  0
M  CHG  1   9  -1
M  END
> <DATABASE_ID>
MMDBc0056205

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@](CCSC)(N=C(C)[O-])C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/p-1/t6-/m0/s1

> <INCHI_KEY>
XUYPXLNMDZIRQH-LURJTMIESA-M

> <FORMULA>
C7H12NO3S

> <MOLECULAR_WEIGHT>
190.24

> <EXACT_MASS>
190.054338004

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
19.35690224002707

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(1S)-1-carboxy-3-(methylsulfanyl)propyl]ethanecarboximidate

> <JCHEM_LOGP>
0.7111677936666663

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.197417003275016

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.063689354771703

> <JCHEM_PKA_STRONGEST_BASIC>
1.5160743852544394

> <JCHEM_POLAR_SURFACE_AREA>
72.72

> <JCHEM_REFRACTIVITY>
58.101800000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
N-[(1S)-1-carboxy-3-(methylsulfanyl)propyl]ethanecarboximidate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fecc4471108>
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PDB for #<Metabolite:0x00007fecc4471108>
HEADER    PROTEIN                                 17-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JUN-22         0                                  
HETATM    1  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.540  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.160   2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.620   0.000   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       4.620   2.667   0.000  0.00  0.00           N+0
HETATM    9  O   UNK     0       6.930   1.334   0.000  0.00  0.00           O-1
HETATM   10  O   UNK     0       6.160   0.000   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       3.850  -1.334   0.000  0.00  0.00           O+0
HETATM   12  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
HETATM   13  H   UNK     0       3.080  -0.000   0.000  0.00  0.00           H+0
CONECT    1    5                                                            
CONECT    2   12                                                            
CONECT    3    4    6                                                       
CONECT    4    3   12                                                       
CONECT    5    1    8    9                                                  
CONECT    6    3    7    8   13                                             
CONECT    7    6   10   11                                                  
CONECT    8    5    6                                                       
CONECT    9    5                                                            
CONECT   10    7                                                            
CONECT   11    7                                                            
CONECT   12    2    4                                                       
CONECT   13    6                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

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3D PDB for #<Metabolite:0x00007fecc4471108>
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SMILES for #<Metabolite:0x00007fecc4471108>
[H][C@@](CCSC)(N=C(C)[O-])C(O)=O
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INCHI for #<Metabolite:0x00007fecc4471108>
InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/p-1/t6-/m0/s1
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Synonyms
ValueSource
Acetyl-L-methioninateChEBI
AcetylmethioninateChEBI
AcMet(1-)ChEBI
N-Ac-met(1-)ChEBI
N-Acetyl-L-methioninateChEBI
N-AcetylmethioninateChEBI
Nalpha-acetyl-L-methioninateChEBI
N(alpha)-Acetyl-L-methionineChEBI
Nalpha-acetyl-L-methionine(1-)ChEBI
Acetyl-L-methioninic acidGenerator
Acetylmethioninic acidGenerator
N-Acetyl-L-methioninic acidGenerator
N-Acetylmethioninic acidGenerator
Nalpha-acetyl-L-methioninic acidGenerator
N(a)-Acetyl-L-methionineGenerator
N(Α)-acetyl-L-methionineGenerator
Molecular FormulaC7H12NO3S
Average Mass190.24
Monoisotopic Mass190.054338004
IUPAC NameN-[(1S)-1-carboxy-3-(methylsulfanyl)propyl]ethanecarboximidate
Traditional NameN-[(1S)-1-carboxy-3-(methylsulfanyl)propyl]ethanecarboximidate
CAS Registry NumberNot Available
SMILES
[H][C@@](CCSC)(N=C(C)[O-])C(O)=O
InChI Identifier
InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/p-1/t6-/m0/s1
InChI KeyXUYPXLNMDZIRQH-LURJTMIESA-M