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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2006-12-19 16:05:52 UTC

Update Date

2021-09-14 15:47:52 UTC

HMDB ID

HMDB0005767

Secondary Accession Numbers

HMDB05767

Metabolite Identification

Common Name

Homoanserine

Description

Homoanserine belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. Homoanserine has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make homoanserine a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on Homoanserine.

Structure

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

HMDB0005767
     RDKit          3D
Homoanserine
 36 36  0  0  0  0  0  0  0  0999 V2000
   -4.0209    1.9544    0.9031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1049    0.5210    0.7626 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1556   -0.2590    0.9610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8485   -1.5292    0.7326 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5403   -1.5693    0.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0583   -0.2841    0.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7140    0.2179    0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7494   -0.7388   -0.5076 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5193    0.0330   -0.6028 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6563   -0.4493    0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5959   -1.5065    0.7360 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9137    0.3310   -0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0197   -0.3537    0.7622 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2611    0.5182    0.5935 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6232    0.6206   -0.7918 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0672   -1.0422   -1.9208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3071   -0.6621   -2.8291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1952   -1.7409   -2.2508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9262    2.4304   -0.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8791    2.3662    1.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0758    2.2184    1.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1297    0.1226    1.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0132   -2.4593    0.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7206    1.1807   -0.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2724    0.5083    1.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6002   -1.6230    0.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4502    0.8913   -1.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2775    0.3996   -1.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7721    1.3781    0.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7657   -0.4455    1.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2274   -1.3315    0.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9580    1.5339    0.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0635    0.0982    1.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2235   -0.1318   -1.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3067    1.5285   -1.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2552   -2.7262   -2.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  8 16  1  0
 16 17  2  0
 16 18  1  0
  6  2  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  5 23  1  0
  7 24  1  0
  7 25  1  0
  8 26  1  1
  9 27  1  0
 12 28  1  0
 12 29  1  0
 13 30  1  0
 13 31  1  0
 14 32  1  0
 14 33  1  0
 15 34  1  0
 15 35  1  0
 18 36  1  0
M  END

  Mrv0541 02231220282D          

 18 18  0  0  1  0            999 V2000
   11.9479  -10.2137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8616   -9.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6153   -9.0575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1674   -9.6706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7548  -10.3852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3348  -10.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0904  -11.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9109  -11.2251    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3958  -10.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2464  -11.9788    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0669  -12.0649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4026  -12.8186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5518  -11.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3724  -11.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8572  -10.8164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6777  -10.9026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0602   -9.8040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2163  -10.6438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  5  1  1  0  0  0  0
  6  1  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
  8 10  1  1  0  0  0
 10 11  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17  9  2  0  0  0  0
 18  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0005767

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1C=NC=C1C[C@H](NC(=O)CCCN)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H18N4O3/c1-15-7-13-6-8(15)5-9(11(17)18)14-10(16)3-2-4-12/h6-7,9H,2-5,12H2,1H3,(H,14,16)(H,17,18)/t9-/m0/s1

> <INCHI_KEY>
HXBKNURIXGGFCX-VIFPVBQESA-N

> <FORMULA>
C11H18N4O3

> <MOLECULAR_WEIGHT>
254.2856

> <EXACT_MASS>
254.137890462

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
26.236386430304282

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-(4-aminobutanamido)-3-(1-methyl-1H-imidazol-5-yl)propanoic acid

> <ALOGPS_LOGP>
-2.78

> <JCHEM_LOGP>
-3.979975149409272

> <ALOGPS_LOGS>
-1.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.868423390861945

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5181907166805684

> <JCHEM_PKA_STRONGEST_BASIC>
9.99104393457487

> <JCHEM_POLAR_SURFACE_AREA>
110.24

> <JCHEM_REFRACTIVITY>
65.21360000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.19e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-(4-aminobutanamido)-3-(3-methylimidazol-4-yl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0005767
     RDKit          3D
Homoanserine
 36 36  0  0  0  0  0  0  0  0999 V2000
   -4.0209    1.9544    0.9031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1049    0.5210    0.7626 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1556   -0.2590    0.9610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8485   -1.5292    0.7326 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5403   -1.5693    0.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0583   -0.2841    0.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7140    0.2179    0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7494   -0.7388   -0.5076 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5193    0.0330   -0.6028 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6563   -0.4493    0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5959   -1.5065    0.7360 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9137    0.3310   -0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0197   -0.3537    0.7622 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2611    0.5182    0.5935 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6232    0.6206   -0.7918 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0672   -1.0422   -1.9208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3071   -0.6621   -2.8291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1952   -1.7409   -2.2508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9262    2.4304   -0.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8791    2.3662    1.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0758    2.2184    1.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1297    0.1226    1.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0132   -2.4593    0.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7206    1.1807   -0.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2724    0.5083    1.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6002   -1.6230    0.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4502    0.8913   -1.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2775    0.3996   -1.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7721    1.3781    0.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7657   -0.4455    1.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2274   -1.3315    0.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9580    1.5339    0.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0635    0.0982    1.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2235   -0.1318   -1.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3067    1.5285   -1.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2552   -2.7262   -2.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  8 16  1  0
 16 17  2  0
 16 18  1  0
  6  2  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  5 23  1  0
  7 24  1  0
  7 25  1  0
  8 26  1  1
  9 27  1  0
 12 28  1  0
 12 29  1  0
 13 30  1  0
 13 31  1  0
 14 32  1  0
 14 33  1  0
 15 34  1  0
 15 35  1  0
 18 36  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  N   UNK     0      22.303 -19.066   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      22.142 -17.534   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      23.549 -16.907   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      24.579 -18.052   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      23.809 -19.386   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.158 -20.096   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      24.435 -20.793   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      25.967 -20.954   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      26.872 -19.708   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      26.593 -22.360   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      28.125 -22.521   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      28.751 -23.928   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      29.030 -21.275   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      30.562 -21.436   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      31.467 -20.191   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      32.998 -20.352   0.000  0.00  0.00           N+0
HETATM   17  O   UNK     0      26.246 -18.301   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      28.404 -19.869   0.000  0.00  0.00           O+0
CONECT    1    2    5    6                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    1    7                                                  
CONECT    6    1                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8   17   18                                                  
CONECT   10    8   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17    9                                                            
CONECT   18    9                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   36    0
END

COMPND    HMDB0005767
HETATM    1  C1  UNL     1      -4.021   1.954   0.903  1.00  0.00           C  
HETATM    2  N1  UNL     1      -4.105   0.521   0.763  1.00  0.00           N  
HETATM    3  C2  UNL     1      -5.156  -0.259   0.961  1.00  0.00           C  
HETATM    4  N2  UNL     1      -4.849  -1.529   0.733  1.00  0.00           N  
HETATM    5  C3  UNL     1      -3.540  -1.569   0.371  1.00  0.00           C  
HETATM    6  C4  UNL     1      -3.058  -0.284   0.385  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.714   0.218   0.113  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.749  -0.739  -0.508  1.00  0.00           C  
HETATM    9  N3  UNL     1       0.519   0.033  -0.603  1.00  0.00           N  
HETATM   10  C7  UNL     1       1.656  -0.449   0.071  1.00  0.00           C  
HETATM   11  O1  UNL     1       1.596  -1.506   0.736  1.00  0.00           O  
HETATM   12  C8  UNL     1       2.914   0.331  -0.033  1.00  0.00           C  
HETATM   13  C9  UNL     1       4.020  -0.354   0.762  1.00  0.00           C  
HETATM   14  C10 UNL     1       5.261   0.518   0.593  1.00  0.00           C  
HETATM   15  N4  UNL     1       5.623   0.621  -0.792  1.00  0.00           N  
HETATM   16  C11 UNL     1      -1.067  -1.042  -1.921  1.00  0.00           C  
HETATM   17  O2  UNL     1      -0.307  -0.662  -2.829  1.00  0.00           O  
HETATM   18  O3  UNL     1      -2.195  -1.741  -2.251  1.00  0.00           O  
HETATM   19  H1  UNL     1      -3.926   2.430  -0.116  1.00  0.00           H  
HETATM   20  H2  UNL     1      -4.879   2.366   1.433  1.00  0.00           H  
HETATM   21  H3  UNL     1      -3.076   2.218   1.430  1.00  0.00           H  
HETATM   22  H4  UNL     1      -6.130   0.123   1.271  1.00  0.00           H  
HETATM   23  H5  UNL     1      -3.013  -2.459   0.142  1.00  0.00           H  
HETATM   24  H6  UNL     1      -1.721   1.181  -0.458  1.00  0.00           H  
HETATM   25  H7  UNL     1      -1.272   0.508   1.113  1.00  0.00           H  
HETATM   26  H8  UNL     1      -0.600  -1.623   0.112  1.00  0.00           H  
HETATM   27  H9  UNL     1       0.450   0.891  -1.180  1.00  0.00           H  
HETATM   28  H10 UNL     1       3.278   0.400  -1.079  1.00  0.00           H  
HETATM   29  H11 UNL     1       2.772   1.378   0.311  1.00  0.00           H  
HETATM   30  H12 UNL     1       3.766  -0.446   1.821  1.00  0.00           H  
HETATM   31  H13 UNL     1       4.227  -1.332   0.303  1.00  0.00           H  
HETATM   32  H14 UNL     1       4.958   1.534   0.975  1.00  0.00           H  
HETATM   33  H15 UNL     1       6.064   0.098   1.209  1.00  0.00           H  
HETATM   34  H16 UNL     1       5.224  -0.132  -1.392  1.00  0.00           H  
HETATM   35  H17 UNL     1       5.307   1.528  -1.199  1.00  0.00           H  
HETATM   36  H18 UNL     1      -2.255  -2.726  -2.152  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3    6
CONECT    3    4    4   22
CONECT    4    5
CONECT    5    6    6   23
CONECT    6    7
CONECT    7    8   24   25
CONECT    8    9   16   26
CONECT    9   10   27
CONECT   10   11   11   12
CONECT   12   13   28   29
CONECT   13   14   30   31
CONECT   14   15   32   33
CONECT   15   34   35
CONECT   16   17   17   18
CONECT   18   36
END

HMDB0005767
     RDKit          3D
Homoanserine
 36 36  0  0  0  0  0  0  0  0999 V2000
   -4.0209    1.9544    0.9031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1049    0.5210    0.7626 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1556   -0.2590    0.9610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8485   -1.5292    0.7326 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5403   -1.5693    0.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0583   -0.2841    0.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7140    0.2179    0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7494   -0.7388   -0.5076 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5193    0.0330   -0.6028 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6563   -0.4493    0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5959   -1.5065    0.7360 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9137    0.3310   -0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0197   -0.3537    0.7622 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2611    0.5182    0.5935 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6232    0.6206   -0.7918 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0672   -1.0422   -1.9208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3071   -0.6621   -2.8291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1952   -1.7409   -2.2508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9262    2.4304   -0.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8791    2.3662    1.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0758    2.2184    1.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1297    0.1226    1.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0132   -2.4593    0.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7206    1.1807   -0.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2724    0.5083    1.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6002   -1.6230    0.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4502    0.8913   -1.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2775    0.3996   -1.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7721    1.3781    0.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7657   -0.4455    1.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2274   -1.3315    0.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9580    1.5339    0.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0635    0.0982    1.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2235   -0.1318   -1.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3067    1.5285   -1.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2552   -2.7262   -2.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  8 16  1  0
 16 17  2  0
 16 18  1  0
  6  2  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  5 23  1  0
  7 24  1  0
  7 25  1  0
  8 26  1  1
  9 27  1  0
 12 28  1  0
 12 29  1  0
 13 30  1  0
 13 31  1  0
 14 32  1  0
 14 33  1  0
 15 34  1  0
 15 35  1  0
 18 36  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
L-N-(4-Aminobutyryl)-3-methyl-histidine	HMDB
N-(4-amino-1-Oxobutyl)-3-methyl-L-histidine	HMDB
N-(4-Aminobutyryl)-1-methyl-imidazole-5-alanine	HMDB
(2S)-2-[(4-Amino-1-hydroxybutylidene)amino]-3-(1-methyl-1H-imidazol-5-yl)propanoate	Generator, HMDB

Chemical Formula

C₁₁H₁₈N₄O₃

Average Molecular Weight

254.2856

Monoisotopic Molecular Weight

254.137890462

IUPAC Name

(2S)-2-(4-aminobutanamido)-3-(1-methyl-1H-imidazol-5-yl)propanoic acid

Traditional Name

(2S)-2-(4-aminobutanamido)-3-(3-methylimidazol-4-yl)propanoic acid

CAS Registry Number

20314-38-9

SMILES

CN1C=NC=C1C[C@H](NC(=O)CCCN)C(O)=O

InChI Identifier

InChI=1S/C11H18N4O3/c1-15-7-13-6-8(15)5-9(11(17)18)14-10(16)3-2-4-12/h6-7,9H,2-5,12H2,1H3,(H,14,16)(H,17,18)/t9-/m0/s1

InChI Key

HXBKNURIXGGFCX-VIFPVBQESA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Hybrid peptides

Direct Parent

Hybrid peptides

Alternative Parents

Substituents

Hybrid peptide
Histidine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
N-acyl-l-alpha-amino acid
Gamma amino acid or derivatives
Alpha-amino acid or derivatives
Imidazolyl carboxylic acid derivative
Fatty amide
N-acyl-amine
N-substituted imidazole
Fatty acyl
Heteroaromatic compound
Azole
Imidazole
Secondary carboxylic acid amide
Carboxamide group
Amino acid
Amino acid or derivatives
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Azacycle
Carboxylic acid derivative
Carboxylic acid
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Organic oxide
Primary aliphatic amine
Carbonyl group
Primary amine
Hydrocarbon derivative
Amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Endogenous (HMDB: HMDB0005767)

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular 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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	3.19 g/L	ALOGPS
logP	-2.8	ALOGPS
logP	-4	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	3.52	ChemAxon
pKa (Strongest Basic)	9.99	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	110.24 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	65.21 m³·mol⁻¹	ChemAxon
Polarizability	26.24 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	159.292	31661259
DarkChem	[M-H]-	158.417	31661259
DeepCCS	[M+H]+	155.05	30932474
DeepCCS	[M-H]-	152.665	30932474
DeepCCS	[M-2H]-	185.779	30932474
DeepCCS	[M+Na]+	161.116	30932474
AllCCS	[M+H]+	158.4	32859911
AllCCS	[M+H-H2O]+	155.0	32859911
AllCCS	[M+NH4]+	161.5	32859911
AllCCS	[M+Na]+	162.4	32859911
AllCCS	[M-H]-	159.4	32859911
AllCCS	[M+Na-2H]-	159.8	32859911
AllCCS	[M+HCOO]-	160.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Homoanserine	CN1C=NC=C1C[C@H](NC(=O)CCCN)C(O)=O	3341.6	Standard polar	33892256
Homoanserine	CN1C=NC=C1C[C@H](NC(=O)CCCN)C(O)=O	2471.7	Standard non polar	33892256
Homoanserine	CN1C=NC=C1C[C@H](NC(=O)CCCN)C(O)=O	2492.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Homoanserine,1TMS,isomer #1	CN1C=NC=C1C[C@H](NC(=O)CCCN)C(=O)O[Si](C)(C)C	2451.8	Semi standard non polar	33892256
Homoanserine,1TMS,isomer #2	CN1C=NC=C1C[C@H](NC(=O)CCCN[Si](C)(C)C)C(=O)O	2606.4	Semi standard non polar	33892256
Homoanserine,1TMS,isomer #3	CN1C=NC=C1C[C@@H](C(=O)O)N(C(=O)CCCN)[Si](C)(C)C	2386.7	Semi standard non polar	33892256
Homoanserine,2TMS,isomer #1	CN1C=NC=C1C[C@H](NC(=O)CCCN[Si](C)(C)C)C(=O)O[Si](C)(C)C	2595.4	Semi standard non polar	33892256
Homoanserine,2TMS,isomer #1	CN1C=NC=C1C[C@H](NC(=O)CCCN[Si](C)(C)C)C(=O)O[Si](C)(C)C	2434.0	Standard non polar	33892256
Homoanserine,2TMS,isomer #1	CN1C=NC=C1C[C@H](NC(=O)CCCN[Si](C)(C)C)C(=O)O[Si](C)(C)C	3361.4	Standard polar	33892256
Homoanserine,2TMS,isomer #2	CN1C=NC=C1C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)CCCN)[Si](C)(C)C	2389.8	Semi standard non polar	33892256
Homoanserine,2TMS,isomer #2	CN1C=NC=C1C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)CCCN)[Si](C)(C)C	2388.4	Standard non polar	33892256
Homoanserine,2TMS,isomer #2	CN1C=NC=C1C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)CCCN)[Si](C)(C)C	3644.6	Standard polar	33892256
Homoanserine,2TMS,isomer #3	CN1C=NC=C1C[C@@H](C(=O)O)N(C(=O)CCCN[Si](C)(C)C)[Si](C)(C)C	2487.7	Semi standard non polar	33892256
Homoanserine,2TMS,isomer #3	CN1C=NC=C1C[C@@H](C(=O)O)N(C(=O)CCCN[Si](C)(C)C)[Si](C)(C)C	2498.2	Standard non polar	33892256
Homoanserine,2TMS,isomer #3	CN1C=NC=C1C[C@@H](C(=O)O)N(C(=O)CCCN[Si](C)(C)C)[Si](C)(C)C	3418.5	Standard polar	33892256
Homoanserine,2TMS,isomer #4	CN1C=NC=C1C[C@H](NC(=O)CCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2751.3	Semi standard non polar	33892256
Homoanserine,2TMS,isomer #4	CN1C=NC=C1C[C@H](NC(=O)CCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2601.3	Standard non polar	33892256
Homoanserine,2TMS,isomer #4	CN1C=NC=C1C[C@H](NC(=O)CCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3596.8	Standard polar	33892256
Homoanserine,3TMS,isomer #1	CN1C=NC=C1C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)CCCN[Si](C)(C)C)[Si](C)(C)C	2496.1	Semi standard non polar	33892256
Homoanserine,3TMS,isomer #1	CN1C=NC=C1C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)CCCN[Si](C)(C)C)[Si](C)(C)C	2494.5	Standard non polar	33892256
Homoanserine,3TMS,isomer #1	CN1C=NC=C1C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)CCCN[Si](C)(C)C)[Si](C)(C)C	3027.5	Standard polar	33892256
Homoanserine,3TMS,isomer #2	CN1C=NC=C1C[C@H](NC(=O)CCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2745.2	Semi standard non polar	33892256
Homoanserine,3TMS,isomer #2	CN1C=NC=C1C[C@H](NC(=O)CCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2550.6	Standard non polar	33892256
Homoanserine,3TMS,isomer #2	CN1C=NC=C1C[C@H](NC(=O)CCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3162.9	Standard polar	33892256
Homoanserine,3TMS,isomer #3	CN1C=NC=C1C[C@@H](C(=O)O)N(C(=O)CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2665.7	Semi standard non polar	33892256
Homoanserine,3TMS,isomer #3	CN1C=NC=C1C[C@@H](C(=O)O)N(C(=O)CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2634.9	Standard non polar	33892256
Homoanserine,3TMS,isomer #3	CN1C=NC=C1C[C@@H](C(=O)O)N(C(=O)CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3218.6	Standard polar	33892256
Homoanserine,4TMS,isomer #1	CN1C=NC=C1C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2680.4	Semi standard non polar	33892256
Homoanserine,4TMS,isomer #1	CN1C=NC=C1C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2615.5	Standard non polar	33892256
Homoanserine,4TMS,isomer #1	CN1C=NC=C1C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2884.8	Standard polar	33892256
Homoanserine,1TBDMS,isomer #1	CN1C=NC=C1C[C@H](NC(=O)CCCN)C(=O)O[Si](C)(C)C(C)(C)C	2719.4	Semi standard non polar	33892256
Homoanserine,1TBDMS,isomer #2	CN1C=NC=C1C[C@H](NC(=O)CCCN[Si](C)(C)C(C)(C)C)C(=O)O	2846.7	Semi standard non polar	33892256
Homoanserine,1TBDMS,isomer #3	CN1C=NC=C1C[C@@H](C(=O)O)N(C(=O)CCCN)[Si](C)(C)C(C)(C)C	2650.1	Semi standard non polar	33892256
Homoanserine,2TBDMS,isomer #1	CN1C=NC=C1C[C@H](NC(=O)CCCN[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3059.1	Semi standard non polar	33892256
Homoanserine,2TBDMS,isomer #1	CN1C=NC=C1C[C@H](NC(=O)CCCN[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2824.9	Standard non polar	33892256
Homoanserine,2TBDMS,isomer #1	CN1C=NC=C1C[C@H](NC(=O)CCCN[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3378.9	Standard polar	33892256
Homoanserine,2TBDMS,isomer #2	CN1C=NC=C1C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CCCN)[Si](C)(C)C(C)(C)C	2890.5	Semi standard non polar	33892256
Homoanserine,2TBDMS,isomer #2	CN1C=NC=C1C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CCCN)[Si](C)(C)C(C)(C)C	2805.3	Standard non polar	33892256
Homoanserine,2TBDMS,isomer #2	CN1C=NC=C1C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CCCN)[Si](C)(C)C(C)(C)C	3590.9	Standard polar	33892256
Homoanserine,2TBDMS,isomer #3	CN1C=NC=C1C[C@@H](C(=O)O)N(C(=O)CCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3013.1	Semi standard non polar	33892256
Homoanserine,2TBDMS,isomer #3	CN1C=NC=C1C[C@@H](C(=O)O)N(C(=O)CCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2869.3	Standard non polar	33892256
Homoanserine,2TBDMS,isomer #3	CN1C=NC=C1C[C@@H](C(=O)O)N(C(=O)CCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3409.0	Standard polar	33892256
Homoanserine,2TBDMS,isomer #4	CN1C=NC=C1C[C@H](NC(=O)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3187.5	Semi standard non polar	33892256
Homoanserine,2TBDMS,isomer #4	CN1C=NC=C1C[C@H](NC(=O)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2960.9	Standard non polar	33892256
Homoanserine,2TBDMS,isomer #4	CN1C=NC=C1C[C@H](NC(=O)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3564.0	Standard polar	33892256
Homoanserine,3TBDMS,isomer #1	CN1C=NC=C1C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3187.6	Semi standard non polar	33892256
Homoanserine,3TBDMS,isomer #1	CN1C=NC=C1C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3041.5	Standard non polar	33892256
Homoanserine,3TBDMS,isomer #1	CN1C=NC=C1C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3217.4	Standard polar	33892256
Homoanserine,3TBDMS,isomer #2	CN1C=NC=C1C[C@H](NC(=O)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3398.9	Semi standard non polar	33892256
Homoanserine,3TBDMS,isomer #2	CN1C=NC=C1C[C@H](NC(=O)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3126.1	Standard non polar	33892256
Homoanserine,3TBDMS,isomer #2	CN1C=NC=C1C[C@H](NC(=O)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3294.7	Standard polar	33892256
Homoanserine,3TBDMS,isomer #3	CN1C=NC=C1C[C@@H](C(=O)O)N(C(=O)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3350.9	Semi standard non polar	33892256
Homoanserine,3TBDMS,isomer #3	CN1C=NC=C1C[C@@H](C(=O)O)N(C(=O)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3169.0	Standard non polar	33892256
Homoanserine,3TBDMS,isomer #3	CN1C=NC=C1C[C@@H](C(=O)O)N(C(=O)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3334.1	Standard polar	33892256
Homoanserine,4TBDMS,isomer #1	CN1C=NC=C1C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3522.9	Semi standard non polar	33892256
Homoanserine,4TBDMS,isomer #1	CN1C=NC=C1C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3292.8	Standard non polar	33892256
Homoanserine,4TBDMS,isomer #1	CN1C=NC=C1C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3186.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Homoanserine GC-MS (Non-derivatized) - 70eV, Positive	splash10-053r-9120000000-c0689e57c6ec53c2e597	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Homoanserine GC-MS (1 TMS) - 70eV, Positive	splash10-00di-9720000000-c14e517b33cc2655eb94	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Homoanserine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Homoanserine 10V, Positive-QTOF	splash10-052r-1290000000-1f1ab504467a3c930add	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Homoanserine 20V, Positive-QTOF	splash10-00dr-5940000000-492142f7755fb16b7ae9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Homoanserine 40V, Positive-QTOF	splash10-0596-9500000000-01c7cab0f39bf390066f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Homoanserine 10V, Negative-QTOF	splash10-0udi-0090000000-cd2b55a04c9a5c299632	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Homoanserine 20V, Negative-QTOF	splash10-0zfr-3980000000-566caaf49a2f490f6cec	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Homoanserine 40V, Negative-QTOF	splash10-0udl-9600000000-f0d3bbd19cbdf23bd211	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Homoanserine 10V, Negative-QTOF	splash10-0udi-1490000000-41844943caffb48ce728	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Homoanserine 20V, Negative-QTOF	splash10-0pb9-2910000000-ff3a7ab74c09c1493cb9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Homoanserine 40V, Negative-QTOF	splash10-005c-7900000000-d8e35a91d4b2eaa35764	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Homoanserine 10V, Positive-QTOF	splash10-0a4i-0190000000-693364a726a119cf91a2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Homoanserine 20V, Positive-QTOF	splash10-00di-2920000000-c88e776c372beaaa24ed	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Homoanserine 40V, Positive-QTOF	splash10-0a4i-8900000000-59b20bc0c1234f90dbb7	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB023757

KNApSAcK ID

Not Available

Chemspider ID

17216339

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

20849429

PDB ID

Not Available

ChEBI ID

172495

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Kunze N, Kleinkauf H, Bauer K: Characterization of two carnosine-degrading enzymes from rat brain. Partial purification and characterization of a carnosinase and a beta-alanyl-arginine hydrolase. Eur J Biochem. 1986 Nov 3;160(3):605-13. [PubMed:3780724 ]
Nakajima T, Wolfgram F, Clark WG: The isolation of homoanserine from bovine brain. J Neurochem. 1967 Dec;14(12):1107-12. [PubMed:6078589 ]
Bauer K, Schulz M: Biosynthesis of carnosine and related peptides by skeletal muscle cells in primary culture. Eur J Biochem. 1994 Jan 15;219(1-2):43-7. [PubMed:8307008 ]

Showing metabocard for Homoanserine (HMDB0005767)

MOL for HMDB0005767 (Homoanserine)

3D MOL for HMDB0005767 (Homoanserine)

3D SDF for HMDB0005767 (Homoanserine)

3D-SDF for HMDB0005767 (Homoanserine)

PDB for HMDB0005767 (Homoanserine)

3D PDB for HMDB0005767 (Homoanserine)

SMILES for HMDB0005767 (Homoanserine)

INCHI for HMDB0005767 (Homoanserine)

Structure for HMDB0005767 (Homoanserine)

3D Structure for HMDB0005767 (Homoanserine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra