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Showing metabocard for (S)-N-(4,5-Dihydro-1-methyl-4-oxo-1H-imidazol-2-yl)alanine (HMDB0034912)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:50:25 UTC
Update Date2023-02-21 17:24:29 UTC
HMDB IDHMDB0034912
Secondary Accession Numbers
  • HMDB34912
Metabolite Identification
Common Name(S)-N-(4,5-Dihydro-1-methyl-4-oxo-1H-imidazol-2-yl)alanine
Description(S)-N-(4,5-Dihydro-1-methyl-4-oxo-1H-imidazol-2-yl)alanine belongs to the class of organic compounds known as alanine and derivatives. Alanine and derivatives 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. Based on a literature review very few articles have been published on (S)-N-(4,5-Dihydro-1-methyl-4-oxo-1H-imidazol-2-yl)alanine.
Structure
Data?1677000269
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0034912 ((S)-N-(4,5-Dihydro-1-methyl-4-oxo-1H-imidazol-2-yl)alanine)


  Mrv0541 02241207402D          

 13 13  0  0  0  0            999 V2000
   -1.7438    0.4221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7438   -0.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9599   -0.6574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4772    0.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9599    0.6739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4108    0.9090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3479    0.0095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1731    0.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5857    0.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5857   -0.7041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1731    1.4413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4108    0.7261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7041   -1.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
M  END
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3D MOL for HMDB0034912 ((S)-N-(4,5-Dihydro-1-methyl-4-oxo-1H-imidazol-2-yl)alanine)

HMDB0034912
     RDKit          3D
(S)-N-(4,5-Dihydro-1-methyl-4-oxo-1H-imidazol-2-yl)alanine
 24 24  0  0  0  0  0  0  0  0999 V2000
   -2.8553   -0.3097    1.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7135    0.3819    0.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4605   -0.1847    0.9129 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7527    0.3416    0.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0012    1.6149    0.1977 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2994    1.7719   -0.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7633    2.7477   -1.0302 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9936    0.4729   -0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8348   -0.4340   -0.1171 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7686   -1.8004   -0.5317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8781    0.2032   -0.9436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0018   -0.3697   -1.6275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0128    0.6596   -1.6268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8220    0.1604    0.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8458   -1.3902    0.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7395   -0.2366    2.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7392    1.4577    0.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4417   -0.9620    1.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7544    0.2142   -0.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3699    0.5923    0.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7358   -2.3351   -0.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4629   -1.9376   -1.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0096   -2.3162    0.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2359    1.6578   -1.6428 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
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  2 11  1  0
 11 12  2  0
 11 13  1  0
  9  4  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  8 19  1  0
  8 20  1  0
 10 21  1  0
 10 22  1  0
 10 23  1  0
 13 24  1  0
M  END
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3D SDF for HMDB0034912 ((S)-N-(4,5-Dihydro-1-methyl-4-oxo-1H-imidazol-2-yl)alanine)


  Mrv0541 02241207402D          

 13 13  0  0  0  0            999 V2000
   -1.7438    0.4221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7438   -0.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9599   -0.6574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4772    0.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9599    0.6739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4108    0.9090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3479    0.0095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1731    0.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5857    0.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5857   -0.7041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1731    1.4413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4108    0.7261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7041   -1.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034912

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(NC1=NC(=O)CN1C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H11N3O3/c1-4(6(12)13)8-7-9-5(11)3-10(7)2/h4H,3H2,1-2H3,(H,12,13)(H,8,9,11)

> <INCHI_KEY>
SKIVBBIKOOPRPR-UHFFFAOYSA-N

> <FORMULA>
C7H11N3O3

> <MOLECULAR_WEIGHT>
185.1805

> <EXACT_MASS>
185.080041233

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
17.687150075698078

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(1-methyl-4-oxo-4,5-dihydro-1H-imidazol-2-yl)amino]propanoic acid

> <ALOGPS_LOGP>
-0.72

> <JCHEM_LOGP>
-1.1350625950000002

> <ALOGPS_LOGS>
-1.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.9134160129795825

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.940846736023845

> <JCHEM_PKA_STRONGEST_BASIC>
1.6217160744229013

> <JCHEM_POLAR_SURFACE_AREA>
82

> <JCHEM_REFRACTIVITY>
43.673100000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.65e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(1-methyl-4-oxo-5H-imidazol-2-yl)amino]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0034912 ((S)-N-(4,5-Dihydro-1-methyl-4-oxo-1H-imidazol-2-yl)alanine)

HMDB0034912
     RDKit          3D
(S)-N-(4,5-Dihydro-1-methyl-4-oxo-1H-imidazol-2-yl)alanine
 24 24  0  0  0  0  0  0  0  0999 V2000
   -2.8553   -0.3097    1.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7135    0.3819    0.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4605   -0.1847    0.9129 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7527    0.3416    0.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0012    1.6149    0.1977 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2994    1.7719   -0.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7633    2.7477   -1.0302 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9936    0.4729   -0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8348   -0.4340   -0.1171 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7686   -1.8004   -0.5317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8781    0.2032   -0.9436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0018   -0.3697   -1.6275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0128    0.6596   -1.6268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8220    0.1604    0.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8458   -1.3902    0.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7395   -0.2366    2.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7392    1.4577    0.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4417   -0.9620    1.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7544    0.2142   -0.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3699    0.5923    0.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7358   -2.3351   -0.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4629   -1.9376   -1.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0096   -2.3162    0.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2359    1.6578   -1.6428 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
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  2 11  1  0
 11 12  2  0
 11 13  1  0
  9  4  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  8 19  1  0
  8 20  1  0
 10 21  1  0
 10 22  1  0
 10 23  1  0
 13 24  1  0
M  END
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PDB for HMDB0034912 ((S)-N-(4,5-Dihydro-1-methyl-4-oxo-1H-imidazol-2-yl)alanine)

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  C   UNK     0      -3.255   0.788   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.255  -0.752   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -1.792  -1.227   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -0.891   0.018   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -1.792   1.258   0.000  0.00  0.00           N+0
HETATM    6  O   UNK     0      -4.500   1.697   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0       0.649   0.018   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       2.190   0.018   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.960   1.355   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.960  -1.314   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.190   2.690   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       4.500   1.355   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.314  -2.690   0.000  0.00  0.00           C+0
CONECT    1    2    5    6                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   13                                                  
CONECT    4    3    5    7                                                  
CONECT    5    1    4                                                       
CONECT    6    1                                                            
CONECT    7    4    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8   11   12                                                  
CONECT   10    8                                                            
CONECT   11    9                                                            
CONECT   12    9                                                            
CONECT   13    3                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END
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3D PDB for HMDB0034912 ((S)-N-(4,5-Dihydro-1-methyl-4-oxo-1H-imidazol-2-yl)alanine)

COMPND    HMDB0034912
HETATM    1  C1  UNL     1      -2.855  -0.310   1.209  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.714   0.382   0.502  1.00  0.00           C  
HETATM    3  N1  UNL     1      -0.461  -0.185   0.913  1.00  0.00           N  
HETATM    4  C3  UNL     1       0.753   0.342   0.349  1.00  0.00           C  
HETATM    5  N2  UNL     1       1.001   1.615   0.198  1.00  0.00           N  
HETATM    6  C4  UNL     1       2.299   1.772  -0.394  1.00  0.00           C  
HETATM    7  O1  UNL     1       2.763   2.748  -1.030  1.00  0.00           O  
HETATM    8  C5  UNL     1       2.994   0.473  -0.071  1.00  0.00           C  
HETATM    9  N3  UNL     1       1.835  -0.434  -0.117  1.00  0.00           N  
HETATM   10  C6  UNL     1       1.769  -1.800  -0.532  1.00  0.00           C  
HETATM   11  C7  UNL     1      -1.878   0.203  -0.944  1.00  0.00           C  
HETATM   12  O2  UNL     1      -1.002  -0.370  -1.627  1.00  0.00           O  
HETATM   13  O3  UNL     1      -3.013   0.660  -1.627  1.00  0.00           O  
HETATM   14  H1  UNL     1      -3.822   0.160   0.927  1.00  0.00           H  
HETATM   15  H2  UNL     1      -2.846  -1.390   0.941  1.00  0.00           H  
HETATM   16  H3  UNL     1      -2.739  -0.237   2.327  1.00  0.00           H  
HETATM   17  H4  UNL     1      -1.739   1.458   0.779  1.00  0.00           H  
HETATM   18  H5  UNL     1      -0.442  -0.962   1.607  1.00  0.00           H  
HETATM   19  H6  UNL     1       3.754   0.214  -0.805  1.00  0.00           H  
HETATM   20  H7  UNL     1       3.370   0.592   0.960  1.00  0.00           H  
HETATM   21  H8  UNL     1       2.736  -2.335  -0.419  1.00  0.00           H  
HETATM   22  H9  UNL     1       1.463  -1.938  -1.591  1.00  0.00           H  
HETATM   23  H10 UNL     1       1.010  -2.316   0.086  1.00  0.00           H  
HETATM   24  H11 UNL     1      -3.236   1.658  -1.643  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3   11   17
CONECT    3    4   18
CONECT    4    5    5    9
CONECT    5    6
CONECT    6    7    7    8
CONECT    8    9   19   20
CONECT    9   10
CONECT   10   21   22   23
CONECT   11   12   12   13
CONECT   13   24
END
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SMILES for HMDB0034912 ((S)-N-(4,5-Dihydro-1-methyl-4-oxo-1H-imidazol-2-yl)alanine)

CC(NC1=NC(=O)CN1C)C(O)=O
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INCHI for HMDB0034912 ((S)-N-(4,5-Dihydro-1-methyl-4-oxo-1H-imidazol-2-yl)alanine)

InChI=1S/C7H11N3O3/c1-4(6(12)13)8-7-9-5(11)3-10(7)2/h4H,3H2,1-2H3,(H,12,13)(H,8,9,11)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-[(4-Hydroxy-1-methyl-2,5-dihydro-1H-imidazol-2-ylidene)amino]propanoateHMDB
Chemical FormulaC7H11N3O3
Average Molecular Weight185.1805
Monoisotopic Molecular Weight185.080041233
IUPAC Name2-[(1-methyl-4-oxo-4,5-dihydro-1H-imidazol-2-yl)amino]propanoic acid
Traditional Name2-[(1-methyl-4-oxo-5H-imidazol-2-yl)amino]propanoic acid
CAS Registry Number176698-63-8
SMILES
CC(NC1=NC(=O)CN1C)C(O)=O
InChI Identifier
InChI=1S/C7H11N3O3/c1-4(6(12)13)8-7-9-5(11)3-10(7)2/h4H,3H2,1-2H3,(H,12,13)(H,8,9,11)
InChI KeySKIVBBIKOOPRPR-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alanine and derivatives. Alanine and derivatives 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.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlanine and derivatives
Alternative Parents
Substituents
  • Alanine or derivatives
  • Imidazolyl carboxylic acid derivative
  • Imidazolinone
  • 2-imidazoline
  • Guanidine
  • N-acylimine
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Carboximidamide
  • Propargyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Organoheterocyclic compound
  • Azacycle
  • Organonitrogen compound
  • Carbonyl group
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility7.65 g/LALOGPS
logP-0.72ALOGPS
logP-1.1ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)3.94ChemAxon
pKa (Strongest Basic)1.62ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area82 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity43.67 m³·mol⁻¹ChemAxon
Polarizability17.69 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+142.56631661259
DarkChem[M-H]-135.01431661259
DeepCCS[M+H]+134.49630932474
DeepCCS[M-H]-130.66830932474
DeepCCS[M-2H]-168.18430932474
DeepCCS[M+Na]+143.72230932474
AllCCS[M+H]+140.032859911
AllCCS[M+H-H2O]+136.032859911
AllCCS[M+NH4]+143.732859911
AllCCS[M+Na]+144.832859911
AllCCS[M-H]-138.532859911
AllCCS[M+Na-2H]-139.432859911
AllCCS[M+HCOO]-140.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(S)-N-(4,5-Dihydro-1-methyl-4-oxo-1H-imidazol-2-yl)alanineCC(NC1=NC(=O)CN1C)C(O)=O2898.9Standard polar33892256
(S)-N-(4,5-Dihydro-1-methyl-4-oxo-1H-imidazol-2-yl)alanineCC(NC1=NC(=O)CN1C)C(O)=O1949.3Standard non polar33892256
(S)-N-(4,5-Dihydro-1-methyl-4-oxo-1H-imidazol-2-yl)alanineCC(NC1=NC(=O)CN1C)C(O)=O1935.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(S)-N-(4,5-Dihydro-1-methyl-4-oxo-1H-imidazol-2-yl)alanine,1TMS,isomer #1CC(NC1=NC(=O)CN1C)C(=O)O[Si](C)(C)C1856.2Semi standard non polar33892256
(S)-N-(4,5-Dihydro-1-methyl-4-oxo-1H-imidazol-2-yl)alanine,1TMS,isomer #2CC(C(=O)O)N(C1=NC(=O)CN1C)[Si](C)(C)C1917.0Semi standard non polar33892256
(S)-N-(4,5-Dihydro-1-methyl-4-oxo-1H-imidazol-2-yl)alanine,2TMS,isomer #1CC(C(=O)O[Si](C)(C)C)N(C1=NC(=O)CN1C)[Si](C)(C)C1900.9Semi standard non polar33892256
(S)-N-(4,5-Dihydro-1-methyl-4-oxo-1H-imidazol-2-yl)alanine,2TMS,isomer #1CC(C(=O)O[Si](C)(C)C)N(C1=NC(=O)CN1C)[Si](C)(C)C1784.9Standard non polar33892256
(S)-N-(4,5-Dihydro-1-methyl-4-oxo-1H-imidazol-2-yl)alanine,1TBDMS,isomer #1CC(NC1=NC(=O)CN1C)C(=O)O[Si](C)(C)C(C)(C)C2078.5Semi standard non polar33892256
(S)-N-(4,5-Dihydro-1-methyl-4-oxo-1H-imidazol-2-yl)alanine,1TBDMS,isomer #2CC(C(=O)O)N(C1=NC(=O)CN1C)[Si](C)(C)C(C)(C)C2113.2Semi standard non polar33892256
(S)-N-(4,5-Dihydro-1-methyl-4-oxo-1H-imidazol-2-yl)alanine,2TBDMS,isomer #1CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C1=NC(=O)CN1C)[Si](C)(C)C(C)(C)C2257.3Semi standard non polar33892256
(S)-N-(4,5-Dihydro-1-methyl-4-oxo-1H-imidazol-2-yl)alanine,2TBDMS,isomer #1CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C1=NC(=O)CN1C)[Si](C)(C)C(C)(C)C2256.0Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (S)-N-(4,5-Dihydro-1-methyl-4-oxo-1H-imidazol-2-yl)alanine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9700000000-0fa661292b2b4e3d75912017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (S)-N-(4,5-Dihydro-1-methyl-4-oxo-1H-imidazol-2-yl)alanine GC-MS (1 TMS) - 70eV, Positivesplash10-0006-9510000000-6bc5a654fdb0145323412017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (S)-N-(4,5-Dihydro-1-methyl-4-oxo-1H-imidazol-2-yl)alanine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-N-(4,5-Dihydro-1-methyl-4-oxo-1H-imidazol-2-yl)alanine 10V, Positive-QTOFsplash10-000l-1900000000-5ddaa24e87fb156768b82016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-N-(4,5-Dihydro-1-methyl-4-oxo-1H-imidazol-2-yl)alanine 20V, Positive-QTOFsplash10-03dl-3900000000-9ae5a87ef8751707de342016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-N-(4,5-Dihydro-1-methyl-4-oxo-1H-imidazol-2-yl)alanine 40V, Positive-QTOFsplash10-0005-9200000000-6dad34d36a9c386287cf2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-N-(4,5-Dihydro-1-methyl-4-oxo-1H-imidazol-2-yl)alanine 10V, Negative-QTOFsplash10-01q9-3900000000-56f094a0e869d4b5b7f52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-N-(4,5-Dihydro-1-methyl-4-oxo-1H-imidazol-2-yl)alanine 20V, Negative-QTOFsplash10-0006-9200000000-3784812aed84b462ecf72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-N-(4,5-Dihydro-1-methyl-4-oxo-1H-imidazol-2-yl)alanine 40V, Negative-QTOFsplash10-00kf-9100000000-7bd9f8616d386eb8cc492016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-N-(4,5-Dihydro-1-methyl-4-oxo-1H-imidazol-2-yl)alanine 10V, Positive-QTOFsplash10-03di-0900000000-1c7812cb950496bafeba2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-N-(4,5-Dihydro-1-methyl-4-oxo-1H-imidazol-2-yl)alanine 20V, Positive-QTOFsplash10-03di-3900000000-e849704bd2053e1b760d2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-N-(4,5-Dihydro-1-methyl-4-oxo-1H-imidazol-2-yl)alanine 40V, Positive-QTOFsplash10-0006-9200000000-7ccbda008504680c6e982021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-N-(4,5-Dihydro-1-methyl-4-oxo-1H-imidazol-2-yl)alanine 10V, Negative-QTOFsplash10-001i-0900000000-424898ae244f57e911422021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-N-(4,5-Dihydro-1-methyl-4-oxo-1H-imidazol-2-yl)alanine 20V, Negative-QTOFsplash10-0006-7900000000-309a97625c0a5dcf39a22021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-N-(4,5-Dihydro-1-methyl-4-oxo-1H-imidazol-2-yl)alanine 40V, Negative-QTOFsplash10-0296-9300000000-342e61836d476fc9e60a2021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB013493
KNApSAcK IDNot Available
Chemspider ID13719779
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound15820851
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .