Showing metabocard for N-Methylalanine (MMDBc0000710)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2020-12-10 18:53:16 UTC
Update Date2024-04-30 19:33:35 UTC
Metabolite IDMMDBc0000710
Metabolite Identification
Common NameN-Methylalanine
DescriptionN-Methylalanine, also known as (S)-2-methylaminopropanoate or N-methyl-L-alanine, is classified as an alanine or an alanine derivative. Alanines are compounds containing alanine or a derivative thereof resulting from reaction of alanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. N-Methylalanine is considered to be soluble (in water) and acidic. (ChemoSummarizer)
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007fdb07124c58>


  Mrv1652305062021442D          

  8  7  0  0  1  0            999 V2000
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  1  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
    0.8250    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   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
  3  1  1  1  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  4  1  0  0  0  0
  3  8  1  6  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007fdb07124c58>

HMDB0094692
     RDKit          3D
N-Methylalanine
 16 15  0  0  0  0  0  0  0  0999 V2000
   -1.9085   -0.2025    0.9104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5322   -0.2665    1.2901 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2687   -0.4068    0.1093 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0916    0.8216   -0.7389 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6935   -0.6053    0.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0867   -0.6422    1.5579 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5784   -0.7506   -0.6553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5136   -0.7146    1.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0757   -0.7836   -0.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2672    0.8253    0.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2267    0.5339    1.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1343   -1.2770   -0.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9648    1.2045   -0.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2968    0.5693   -1.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7314    1.6319   -0.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8758    0.0624   -1.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  3 12  1  6
  4 13  1  0
  4 14  1  0
  4 15  1  0
  7 16  1  0
M  END
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3D SDF for #<Metabolite:0x00007fdb07124c58>


  Mrv1652305062021442D          

  8  7  0  0  1  0            999 V2000
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  1  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
    0.8250    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   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
  3  1  1  1  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  4  1  0  0  0  0
  3  8  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0000710

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@](C)(NC)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H9NO2/c1-3(5-2)4(6)7/h3,5H,1-2H3,(H,6,7)/t3-/m0/s1

> <INCHI_KEY>
GDFAOVXKHJXLEI-VKHMYHEASA-N

> <FORMULA>
C4H9NO2

> <MOLECULAR_WEIGHT>
103.1198

> <EXACT_MASS>
103.063328537

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
10.451094370205354

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-(methylamino)propanoic acid

> <ALOGPS_LOGP>
-2.60

> <JCHEM_LOGP>
-2.617503033894841

> <ALOGPS_LOGS>
0.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.162103755199737

> <JCHEM_PKA_STRONGEST_BASIC>
10.431505804676867

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
25.271900000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.56e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-methylalanine

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for #<Metabolite:0x00007fdb07124c58>

HMDB0094692
     RDKit          3D
N-Methylalanine
 16 15  0  0  0  0  0  0  0  0999 V2000
   -1.9085   -0.2025    0.9104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5322   -0.2665    1.2901 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2687   -0.4068    0.1093 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0916    0.8216   -0.7389 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6935   -0.6053    0.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0867   -0.6422    1.5579 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5784   -0.7506   -0.6553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5136   -0.7146    1.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0757   -0.7836   -0.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2672    0.8253    0.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2267    0.5339    1.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1343   -1.2770   -0.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9648    1.2045   -0.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2968    0.5693   -1.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7314    1.6319   -0.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8758    0.0624   -1.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  3 12  1  6
  4 13  1  0
  4 14  1  0
  4 15  1  0
  7 16  1  0
M  END
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PDB for #<Metabolite:0x00007fdb07124c58>

HEADER    PROTEIN                                 06-MAY-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-20         0                                  
HETATM    1  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310   4.001   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  N   UNK     0       1.540   2.667   0.000  0.00  0.00           N+0
HETATM    6  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    8  H   UNK     0       3.080   0.000   0.000  0.00  0.00           H+0
CONECT    1    3                                                            
CONECT    2    5                                                            
CONECT    3    1    4    5    8                                             
CONECT    4    3    6    7                                                  
CONECT    5    2    3                                                       
CONECT    6    4                                                            
CONECT    7    4                                                            
CONECT    8    3                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for #<Metabolite:0x00007fdb07124c58>

COMPND    HMDB0094692
HETATM    1  C1  UNL     1      -1.908  -0.203   0.910  1.00  0.00           C  
HETATM    2  N1  UNL     1      -0.532  -0.266   1.290  1.00  0.00           N  
HETATM    3  C2  UNL     1       0.269  -0.407   0.109  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.092   0.822  -0.739  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.694  -0.605   0.384  1.00  0.00           C  
HETATM    6  O1  UNL     1       2.087  -0.642   1.558  1.00  0.00           O  
HETATM    7  O2  UNL     1       2.578  -0.751  -0.655  1.00  0.00           O  
HETATM    8  H1  UNL     1      -2.514  -0.715   1.706  1.00  0.00           H  
HETATM    9  H2  UNL     1      -2.076  -0.784  -0.036  1.00  0.00           H  
HETATM   10  H3  UNL     1      -2.267   0.825   0.817  1.00  0.00           H  
HETATM   11  H4  UNL     1      -0.227   0.534   1.886  1.00  0.00           H  
HETATM   12  H5  UNL     1      -0.134  -1.277  -0.448  1.00  0.00           H  
HETATM   13  H6  UNL     1      -0.965   1.205  -0.705  1.00  0.00           H  
HETATM   14  H7  UNL     1       0.297   0.569  -1.795  1.00  0.00           H  
HETATM   15  H8  UNL     1       0.731   1.632  -0.372  1.00  0.00           H  
HETATM   16  H9  UNL     1       2.876   0.062  -1.186  1.00  0.00           H  
CONECT    1    2    8    9   10
CONECT    2    3   11
CONECT    3    4    5   12
CONECT    4   13   14   15
CONECT    5    6    6    7
CONECT    7   16
END
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SMILES for #<Metabolite:0x00007fdb07124c58>

[H][C@@](C)(NC)C(O)=O
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INCHI for #<Metabolite:0x00007fdb07124c58>

InChI=1S/C4H9NO2/c1-3(5-2)4(6)7/h3,5H,1-2H3,(H,6,7)/t3-/m0/s1
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Synonyms
ValueSource
(S)-2-Methylaminopropanoic acidChEBI
(S)-2-MethylaminopropanoateGenerator
N-Methylalanine hydrochloride, (DL-ala)-isomerHMDB
N-Methylalanine, (L-ala)-isomerHMDB
N-Methylalanine hydrobromide, (L-ala)-isomerHMDB
N-Methylalanine, (beta-ala)-isomerHMDB
N-MethylalanineChEBI
Molecular FormulaC4H9NO2
Average Mass103.1198
Monoisotopic Mass103.063328537
IUPAC Name(2S)-2-(methylamino)propanoic acid
Traditional NameN-methylalanine
CAS Registry NumberNot Available
SMILES
[H][C@@](C)(NC)C(O)=O
InChI Identifier
InChI=1S/C4H9NO2/c1-3(5-2)4(6)7/h3,5H,1-2H3,(H,6,7)/t3-/m0/s1
InChI KeyGDFAOVXKHJXLEI-VKHMYHEASA-N