Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (3) Show 3 proteins XML

Show more...Show more...Show more...

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 16:24:08 UTC

Update Date

2021-10-01 22:50:07 UTC

HMDB ID

HMDB0256117

Secondary Accession Numbers

None

Metabolite Identification

Common Name

beta-Alanyl-L-histidine

Description

Phosphoglucomutase 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. In humans, phosphoglucomutase is involved in the metabolic disorder called the sucrase-isomaltase deficiency pathway. Phosphoglucomutase has been detected, but not quantified in, soy beans (Glycine max). This could make phosphoglucomutase a potential biomarker for the consumption of these foods. Phosphoglucomutase is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on Phosphoglucomutase. This compound has been identified in human blood as reported by (PMID: 31557052 ). Beta-alanyl-l-histidine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically beta-Alanyl-L-histidine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0256117
     RDKit          3D
beta-Alanyl-L-histidine
 30 30  0  0  0  0  0  0  0  0999 V2000
   -3.0276   -1.4360   -0.7624 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5589   -1.4099    0.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2100   -0.0223    1.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1484    0.6180    0.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3652    0.8226   -1.0724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0624    0.9729    0.8212 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0567    1.5971    0.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6885    0.7312   -0.8755 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1625   -0.5592   -0.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4223   -0.7738    0.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4636   -2.0489    0.5785 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2866   -2.6523    0.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5021   -1.7207   -0.2131 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7839    2.9563   -0.2985 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6823    3.6295   -0.8648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4580    3.5679   -0.1859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6343   -0.6167   -0.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5183   -2.3376   -0.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6620   -2.0630    0.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3621   -1.7974    1.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1349    0.5909    1.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8505   -0.1373    2.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4515    0.0695   -1.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8543    1.7023    1.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9034    0.5231   -1.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5660    1.2481   -1.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2127   -0.0320    0.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0600   -3.6948    0.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5188   -1.8781   -0.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7196    4.1505    0.6023 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  1  0
  4  6  2  3
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  7 14  1  0
 14 15  2  0
 14 16  1  0
 13  9  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  5 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
 10 27  1  0
 12 28  1  0
 13 29  1  0
 16 30  1  0
M  END

  Mrv1652305221920072D          

 16 16  0  0  0  0            999 V2000
    1.9967    4.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112    4.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112    5.6518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    3.1768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112    3.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    1.1143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  6  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  3  1  0  0  0  0
  8  1  1  0  0  0  0
  9  7  1  0  0  0  0
 10  2  1  0  0  0  0
 11  4  1  0  0  0  0
 11  5  2  0  0  0  0
 12  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  4  0  0  0
 13  8  2  0  0  0  0
 14  8  1  0  0  0  0
 15  9  2  0  0  0  0
 16  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256117

> <DATABASE_NAME>
hmdb

> <SMILES>
NCCC(O)=NC(CC1=CN=CN1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)

> <INCHI_KEY>
CQOVPNPJLQNMDC-UHFFFAOYSA-N

> <FORMULA>
C9H14N4O3

> <MOLECULAR_WEIGHT>
226.2325

> <EXACT_MASS>
226.106590334

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
22.252921619588207

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(3-amino-1-hydroxypropylidene)amino]-3-(1H-imidazol-5-yl)propanoic acid

> <ALOGPS_LOGP>
-3.04

> <JCHEM_LOGP>
-4.93652586789241

> <ALOGPS_LOGS>
-1.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
5.206338085074754

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4160674025545408

> <JCHEM_PKA_STRONGEST_BASIC>
10.303835206622441

> <JCHEM_POLAR_SURFACE_AREA>
124.59000000000002

> <JCHEM_REFRACTIVITY>
56.0836

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.44e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(3-amino-1-hydroxypropylidene)amino]-3-(3H-imidazol-4-yl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256117
     RDKit          3D
beta-Alanyl-L-histidine
 30 30  0  0  0  0  0  0  0  0999 V2000
   -3.0276   -1.4360   -0.7624 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5589   -1.4099    0.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2100   -0.0223    1.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1484    0.6180    0.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3652    0.8226   -1.0724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0624    0.9729    0.8212 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0567    1.5971    0.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6885    0.7312   -0.8755 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1625   -0.5592   -0.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4223   -0.7738    0.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4636   -2.0489    0.5785 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2866   -2.6523    0.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5021   -1.7207   -0.2131 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7839    2.9563   -0.2985 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6823    3.6295   -0.8648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4580    3.5679   -0.1859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6343   -0.6167   -0.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5183   -2.3376   -0.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6620   -2.0630    0.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3621   -1.7974    1.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1349    0.5909    1.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8505   -0.1373    2.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4515    0.0695   -1.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8543    1.7023    1.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9034    0.5231   -1.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5660    1.2481   -1.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2127   -0.0320    0.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0600   -3.6948    0.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5188   -1.8781   -0.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7196    4.1505    0.6023 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  1  0
  4  6  2  3
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  7 14  1  0
 14 15  2  0
 14 16  1  0
 13  9  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  5 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
 10 27  1  0
 12 28  1  0
 13 29  1  0
 16 30  1  0
M  END

HEADER    PROTEIN                                 22-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-MAY-19         0                                  
HETATM    1  C   UNK     0       3.727   8.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.061   9.010   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.393   4.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.727   6.700   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.727   3.620   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       5.061  10.550   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0       1.830  -0.290   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0      -0.186   1.175   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0       2.393   5.930   0.000  0.00  0.00           N+0
HETATM   14  O   UNK     0       5.061   5.930   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       5.061   4.390   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       3.727   2.080   0.000  0.00  0.00           O+0
CONECT    1    2    8                                                       
CONECT    2    1   10                                                       
CONECT    3    6    7                                                       
CONECT    4    6   11                                                       
CONECT    5   11   12                                                       
CONECT    6    3    4   12                                                  
CONECT    7    3    9   13                                                  
CONECT    8    1   13   14                                                  
CONECT    9    7   15   16                                                  
CONECT   10    2                                                            
CONECT   11    4    5                                                       
CONECT   12    5    6                                                       
CONECT   13    7    8                                                       
CONECT   14    8                                                            
CONECT   15    9                                                            
CONECT   16    9                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

COMPND    HMDB0259615
HETATM    1  N1  UNL     1       3.768   0.887   0.362  1.00  0.00           N  
HETATM    2  C1  UNL     1       3.564   0.438  -0.995  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.786  -0.884  -1.013  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.464  -0.725  -0.377  1.00  0.00           C  
HETATM    5  O1  UNL     1       1.419  -0.328   0.941  1.00  0.00           O  
HETATM    6  N2  UNL     1       0.422  -0.954  -1.047  1.00  0.00           N  
HETATM    7  C4  UNL     1      -0.963  -0.837  -0.543  1.00  0.00           C  
HETATM    8  C5  UNL     1      -1.200   0.604  -0.278  1.00  0.00           C  
HETATM    9  C6  UNL     1      -2.552   0.972   0.184  1.00  0.00           C  
HETATM   10  C7  UNL     1      -2.843   2.255   0.674  1.00  0.00           C  
HETATM   11  N3  UNL     1      -4.154   2.271   0.969  1.00  0.00           N  
HETATM   12  C8  UNL     1      -4.716   1.088   0.700  1.00  0.00           C  
HETATM   13  N4  UNL     1      -3.701   0.307   0.216  1.00  0.00           N  
HETATM   14  C9  UNL     1      -1.005  -1.717   0.640  1.00  0.00           C  
HETATM   15  O2  UNL     1      -1.975  -1.742   1.408  1.00  0.00           O  
HETATM   16  O3  UNL     1       0.055  -2.551   0.922  1.00  0.00           O  
HETATM   17  H1  UNL     1       4.441   0.310   0.892  1.00  0.00           H  
HETATM   18  H2  UNL     1       3.875   1.902   0.463  1.00  0.00           H  
HETATM   19  H3  UNL     1       3.047   1.223  -1.569  1.00  0.00           H  
HETATM   20  H4  UNL     1       4.532   0.246  -1.504  1.00  0.00           H  
HETATM   21  H5  UNL     1       3.403  -1.608  -0.450  1.00  0.00           H  
HETATM   22  H6  UNL     1       2.691  -1.166  -2.082  1.00  0.00           H  
HETATM   23  H7  UNL     1       2.186  -0.535   1.573  1.00  0.00           H  
HETATM   24  H8  UNL     1      -1.618  -1.252  -1.313  1.00  0.00           H  
HETATM   25  H9  UNL     1      -1.002   1.144  -1.243  1.00  0.00           H  
HETATM   26  H10 UNL     1      -0.409   0.978   0.438  1.00  0.00           H  
HETATM   27  H11 UNL     1      -2.125   3.059   0.782  1.00  0.00           H  
HETATM   28  H12 UNL     1      -5.744   0.773   0.823  1.00  0.00           H  
HETATM   29  H13 UNL     1      -3.829  -0.680  -0.103  1.00  0.00           H  
HETATM   30  H14 UNL     1       0.180  -3.477   0.531  1.00  0.00           H  
CONECT    1    2   17   18
CONECT    2    3   19   20
CONECT    3    4   21   22
CONECT    4    5    6    6
CONECT    5   23
CONECT    6    7
CONECT    7    8   14   24
CONECT    8    9   25   26
CONECT    9   10   10   13
CONECT   10   11   27
CONECT   11   12   12
CONECT   12   13   28
CONECT   13   29
CONECT   14   15   15   16
CONECT   16   30
END

HMDB0256117
     RDKit          3D
beta-Alanyl-L-histidine
 30 30  0  0  0  0  0  0  0  0999 V2000
   -3.0276   -1.4360   -0.7624 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5589   -1.4099    0.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2100   -0.0223    1.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1484    0.6180    0.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3652    0.8226   -1.0724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0624    0.9729    0.8212 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0567    1.5971    0.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6885    0.7312   -0.8755 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1625   -0.5592   -0.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4223   -0.7738    0.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4636   -2.0489    0.5785 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2866   -2.6523    0.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5021   -1.7207   -0.2131 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7839    2.9563   -0.2985 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6823    3.6295   -0.8648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4580    3.5679   -0.1859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6343   -0.6167   -0.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5183   -2.3376   -0.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6620   -2.0630    0.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3621   -1.7974    1.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1349    0.5909    1.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8505   -0.1373    2.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4515    0.0695   -1.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8543    1.7023    1.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9034    0.5231   -1.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5660    1.2481   -1.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2127   -0.0320    0.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0600   -3.6948    0.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5188   -1.8781   -0.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7196    4.1505    0.6023 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  1  0
  4  6  2  3
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  7 14  1  0
 14 15  2  0
 14 16  1  0
 13  9  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  5 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
 10 27  1  0
 12 28  1  0
 13 29  1  0
 16 30  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Ribonuclease, pancreatic	MeSH
RNase a	MeSH
Ribonuclease I	MeSH
Ribonuclease a	MeSH
Ribonuclease (pancreatic)	MeSH
RNase I	MeSH
Pancreatic rnase	MeSH
Pancreatic ribonuclease	MeSH
RNase, pancreatic	MeSH

Chemical Formula

C₉H₁₄N₄O₃

Average Molecular Weight

226.2325

Monoisotopic Molecular Weight

226.106590334

IUPAC Name

2-[(3-amino-1-hydroxypropylidene)amino]-3-(1H-imidazol-5-yl)propanoic acid

Traditional Name

2-[(3-amino-1-hydroxypropylidene)amino]-3-(3H-imidazol-4-yl)propanoic acid

CAS Registry Number

Not Available

SMILES

NCCC(O)=NC(CC1=CN=CN1)C(O)=O

InChI Identifier

InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)

InChI Key

CQOVPNPJLQNMDC-UHFFFAOYSA-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
Beta amino acid or derivatives
Alpha-amino acid or derivatives
Imidazolyl carboxylic acid derivative
Azole
Imidazole
Heteroaromatic compound
Amino acid or derivatives
Carboxamide group
Amino acid
Secondary carboxylic acid amide
Organoheterocyclic compound
Azacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Carboxylic acid
Primary amine
Organic nitrogen compound
Organic oxide
Hydrocarbon derivative
Primary aliphatic amine
Amine
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (FooDB: )

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

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
logP	-3	ALOGPS
logP	-4.9	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	3.42	ChemAxon
pKa (Strongest Basic)	10.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	124.59 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	56.08 m³·mol⁻¹	ChemAxon
Polarizability	22.25 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
DeepCCS	[M+H]+	145.051	30932474
DeepCCS	[M-H]-	141.795	30932474
DeepCCS	[M-2H]-	178.32	30932474
DeepCCS	[M+Na]+	153.859	30932474
AllCCS	[M+H]+	150.6	32859911
AllCCS	[M+H-H2O]+	147.1	32859911
AllCCS	[M+NH4]+	153.8	32859911
AllCCS	[M+Na]+	154.8	32859911
AllCCS	[M-H]-	149.7	32859911
AllCCS	[M+Na-2H]-	150.1	32859911
AllCCS	[M+HCOO]-	150.7	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
beta-Alanyl-L-histidine,1TMS,isomer #1	C[Si](C)(C)OC(CCN)=NC(CC1=CN=C[NH]1)C(=O)O	2390.1	Semi standard non polar	33892256
beta-Alanyl-L-histidine,1TMS,isomer #1	C[Si](C)(C)OC(CCN)=NC(CC1=CN=C[NH]1)C(=O)O	2141.2	Standard non polar	33892256
beta-Alanyl-L-histidine,1TMS,isomer #1	C[Si](C)(C)OC(CCN)=NC(CC1=CN=C[NH]1)C(=O)O	3866.1	Standard polar	33892256
beta-Alanyl-L-histidine,1TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)N=C(O)CCN	2407.1	Semi standard non polar	33892256
beta-Alanyl-L-histidine,1TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)N=C(O)CCN	2101.2	Standard non polar	33892256
beta-Alanyl-L-histidine,1TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)N=C(O)CCN	3763.5	Standard polar	33892256
beta-Alanyl-L-histidine,1TMS,isomer #3	C[Si](C)(C)NCCC(O)=NC(CC1=CN=C[NH]1)C(=O)O	2546.6	Semi standard non polar	33892256
beta-Alanyl-L-histidine,1TMS,isomer #3	C[Si](C)(C)NCCC(O)=NC(CC1=CN=C[NH]1)C(=O)O	2272.1	Standard non polar	33892256
beta-Alanyl-L-histidine,1TMS,isomer #3	C[Si](C)(C)NCCC(O)=NC(CC1=CN=C[NH]1)C(=O)O	3795.5	Standard polar	33892256
beta-Alanyl-L-histidine,1TMS,isomer #4	C[Si](C)(C)N1C=NC=C1CC(N=C(O)CCN)C(=O)O	2448.3	Semi standard non polar	33892256
beta-Alanyl-L-histidine,1TMS,isomer #4	C[Si](C)(C)N1C=NC=C1CC(N=C(O)CCN)C(=O)O	2202.4	Standard non polar	33892256
beta-Alanyl-L-histidine,1TMS,isomer #4	C[Si](C)(C)N1C=NC=C1CC(N=C(O)CCN)C(=O)O	3917.1	Standard polar	33892256
beta-Alanyl-L-histidine,2TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)N=C(CCN)O[Si](C)(C)C	2387.9	Semi standard non polar	33892256
beta-Alanyl-L-histidine,2TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)N=C(CCN)O[Si](C)(C)C	2120.9	Standard non polar	33892256
beta-Alanyl-L-histidine,2TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)N=C(CCN)O[Si](C)(C)C	3476.6	Standard polar	33892256
beta-Alanyl-L-histidine,2TMS,isomer #2	C[Si](C)(C)NCCC(=NC(CC1=CN=C[NH]1)C(=O)O)O[Si](C)(C)C	2496.1	Semi standard non polar	33892256
beta-Alanyl-L-histidine,2TMS,isomer #2	C[Si](C)(C)NCCC(=NC(CC1=CN=C[NH]1)C(=O)O)O[Si](C)(C)C	2311.3	Standard non polar	33892256
beta-Alanyl-L-histidine,2TMS,isomer #2	C[Si](C)(C)NCCC(=NC(CC1=CN=C[NH]1)C(=O)O)O[Si](C)(C)C	3481.3	Standard polar	33892256
beta-Alanyl-L-histidine,2TMS,isomer #3	C[Si](C)(C)OC(CCN)=NC(CC1=CN=CN1[Si](C)(C)C)C(=O)O	2420.5	Semi standard non polar	33892256
beta-Alanyl-L-histidine,2TMS,isomer #3	C[Si](C)(C)OC(CCN)=NC(CC1=CN=CN1[Si](C)(C)C)C(=O)O	2232.3	Standard non polar	33892256
beta-Alanyl-L-histidine,2TMS,isomer #3	C[Si](C)(C)OC(CCN)=NC(CC1=CN=CN1[Si](C)(C)C)C(=O)O	3591.0	Standard polar	33892256
beta-Alanyl-L-histidine,2TMS,isomer #4	C[Si](C)(C)NCCC(O)=NC(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C	2527.0	Semi standard non polar	33892256
beta-Alanyl-L-histidine,2TMS,isomer #4	C[Si](C)(C)NCCC(O)=NC(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C	2255.5	Standard non polar	33892256
beta-Alanyl-L-histidine,2TMS,isomer #4	C[Si](C)(C)NCCC(O)=NC(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C	3389.3	Standard polar	33892256
beta-Alanyl-L-histidine,2TMS,isomer #5	C[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C)N=C(O)CCN	2425.2	Semi standard non polar	33892256
beta-Alanyl-L-histidine,2TMS,isomer #5	C[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C)N=C(O)CCN	2206.6	Standard non polar	33892256
beta-Alanyl-L-histidine,2TMS,isomer #5	C[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C)N=C(O)CCN	3526.8	Standard polar	33892256
beta-Alanyl-L-histidine,2TMS,isomer #6	C[Si](C)(C)N(CCC(O)=NC(CC1=CN=C[NH]1)C(=O)O)[Si](C)(C)C	2622.6	Semi standard non polar	33892256
beta-Alanyl-L-histidine,2TMS,isomer #6	C[Si](C)(C)N(CCC(O)=NC(CC1=CN=C[NH]1)C(=O)O)[Si](C)(C)C	2421.2	Standard non polar	33892256
beta-Alanyl-L-histidine,2TMS,isomer #6	C[Si](C)(C)N(CCC(O)=NC(CC1=CN=C[NH]1)C(=O)O)[Si](C)(C)C	3625.1	Standard polar	33892256
beta-Alanyl-L-histidine,2TMS,isomer #7	C[Si](C)(C)NCCC(O)=NC(CC1=CN=CN1[Si](C)(C)C)C(=O)O	2557.1	Semi standard non polar	33892256
beta-Alanyl-L-histidine,2TMS,isomer #7	C[Si](C)(C)NCCC(O)=NC(CC1=CN=CN1[Si](C)(C)C)C(=O)O	2372.1	Standard non polar	33892256
beta-Alanyl-L-histidine,2TMS,isomer #7	C[Si](C)(C)NCCC(O)=NC(CC1=CN=CN1[Si](C)(C)C)C(=O)O	3546.5	Standard polar	33892256
beta-Alanyl-L-histidine,3TMS,isomer #1	C[Si](C)(C)NCCC(=NC(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2469.2	Semi standard non polar	33892256
beta-Alanyl-L-histidine,3TMS,isomer #1	C[Si](C)(C)NCCC(=NC(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2259.5	Standard non polar	33892256
beta-Alanyl-L-histidine,3TMS,isomer #1	C[Si](C)(C)NCCC(=NC(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2999.5	Standard polar	33892256
beta-Alanyl-L-histidine,3TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C)N=C(CCN)O[Si](C)(C)C	2435.4	Semi standard non polar	33892256
beta-Alanyl-L-histidine,3TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C)N=C(CCN)O[Si](C)(C)C	2223.5	Standard non polar	33892256
beta-Alanyl-L-histidine,3TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C)N=C(CCN)O[Si](C)(C)C	3275.3	Standard polar	33892256
beta-Alanyl-L-histidine,3TMS,isomer #3	C[Si](C)(C)OC(CCN([Si](C)(C)C)[Si](C)(C)C)=NC(CC1=CN=C[NH]1)C(=O)O	2599.6	Semi standard non polar	33892256
beta-Alanyl-L-histidine,3TMS,isomer #3	C[Si](C)(C)OC(CCN([Si](C)(C)C)[Si](C)(C)C)=NC(CC1=CN=C[NH]1)C(=O)O	2423.6	Standard non polar	33892256
beta-Alanyl-L-histidine,3TMS,isomer #3	C[Si](C)(C)OC(CCN([Si](C)(C)C)[Si](C)(C)C)=NC(CC1=CN=C[NH]1)C(=O)O	3275.1	Standard polar	33892256
beta-Alanyl-L-histidine,3TMS,isomer #4	C[Si](C)(C)NCCC(=NC(CC1=CN=CN1[Si](C)(C)C)C(=O)O)O[Si](C)(C)C	2525.8	Semi standard non polar	33892256
beta-Alanyl-L-histidine,3TMS,isomer #4	C[Si](C)(C)NCCC(=NC(CC1=CN=CN1[Si](C)(C)C)C(=O)O)O[Si](C)(C)C	2371.8	Standard non polar	33892256
beta-Alanyl-L-histidine,3TMS,isomer #4	C[Si](C)(C)NCCC(=NC(CC1=CN=CN1[Si](C)(C)C)C(=O)O)O[Si](C)(C)C	3241.2	Standard polar	33892256
beta-Alanyl-L-histidine,3TMS,isomer #5	C[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)N=C(O)CCN([Si](C)(C)C)[Si](C)(C)C	2609.8	Semi standard non polar	33892256
beta-Alanyl-L-histidine,3TMS,isomer #5	C[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)N=C(O)CCN([Si](C)(C)C)[Si](C)(C)C	2382.3	Standard non polar	33892256
beta-Alanyl-L-histidine,3TMS,isomer #5	C[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)N=C(O)CCN([Si](C)(C)C)[Si](C)(C)C	3218.5	Standard polar	33892256
beta-Alanyl-L-histidine,3TMS,isomer #6	C[Si](C)(C)NCCC(O)=NC(CC1=CN=CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C	2530.7	Semi standard non polar	33892256
beta-Alanyl-L-histidine,3TMS,isomer #6	C[Si](C)(C)NCCC(O)=NC(CC1=CN=CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C	2335.9	Standard non polar	33892256
beta-Alanyl-L-histidine,3TMS,isomer #6	C[Si](C)(C)NCCC(O)=NC(CC1=CN=CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C	3203.0	Standard polar	33892256
beta-Alanyl-L-histidine,3TMS,isomer #7	C[Si](C)(C)N(CCC(O)=NC(CC1=CN=CN1[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2695.2	Semi standard non polar	33892256
beta-Alanyl-L-histidine,3TMS,isomer #7	C[Si](C)(C)N(CCC(O)=NC(CC1=CN=CN1[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2530.8	Standard non polar	33892256
beta-Alanyl-L-histidine,3TMS,isomer #7	C[Si](C)(C)N(CCC(O)=NC(CC1=CN=CN1[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3370.6	Standard polar	33892256
beta-Alanyl-L-histidine,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)N=C(CCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2606.6	Semi standard non polar	33892256
beta-Alanyl-L-histidine,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)N=C(CCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2370.3	Standard non polar	33892256
beta-Alanyl-L-histidine,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)N=C(CCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2800.3	Standard polar	33892256
beta-Alanyl-L-histidine,4TMS,isomer #2	C[Si](C)(C)NCCC(=NC(CC1=CN=CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2496.1	Semi standard non polar	33892256
beta-Alanyl-L-histidine,4TMS,isomer #2	C[Si](C)(C)NCCC(=NC(CC1=CN=CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2343.7	Standard non polar	33892256
beta-Alanyl-L-histidine,4TMS,isomer #2	C[Si](C)(C)NCCC(=NC(CC1=CN=CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2830.2	Standard polar	33892256
beta-Alanyl-L-histidine,4TMS,isomer #3	C[Si](C)(C)OC(CCN([Si](C)(C)C)[Si](C)(C)C)=NC(CC1=CN=CN1[Si](C)(C)C)C(=O)O	2685.2	Semi standard non polar	33892256
beta-Alanyl-L-histidine,4TMS,isomer #3	C[Si](C)(C)OC(CCN([Si](C)(C)C)[Si](C)(C)C)=NC(CC1=CN=CN1[Si](C)(C)C)C(=O)O	2500.4	Standard non polar	33892256
beta-Alanyl-L-histidine,4TMS,isomer #3	C[Si](C)(C)OC(CCN([Si](C)(C)C)[Si](C)(C)C)=NC(CC1=CN=CN1[Si](C)(C)C)C(=O)O	3094.8	Standard polar	33892256
beta-Alanyl-L-histidine,4TMS,isomer #4	C[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C)N=C(O)CCN([Si](C)(C)C)[Si](C)(C)C	2667.4	Semi standard non polar	33892256
beta-Alanyl-L-histidine,4TMS,isomer #4	C[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C)N=C(O)CCN([Si](C)(C)C)[Si](C)(C)C	2478.2	Standard non polar	33892256
beta-Alanyl-L-histidine,4TMS,isomer #4	C[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C)N=C(O)CCN([Si](C)(C)C)[Si](C)(C)C	3072.1	Standard polar	33892256
beta-Alanyl-L-histidine,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C)N=C(CCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2673.6	Semi standard non polar	33892256
beta-Alanyl-L-histidine,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C)N=C(CCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2474.1	Standard non polar	33892256
beta-Alanyl-L-histidine,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C)N=C(CCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2732.1	Standard polar	33892256
beta-Alanyl-L-histidine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CCN)=NC(CC1=CN=C[NH]1)C(=O)O	2624.8	Semi standard non polar	33892256
beta-Alanyl-L-histidine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CCN)=NC(CC1=CN=C[NH]1)C(=O)O	2333.0	Standard non polar	33892256
beta-Alanyl-L-histidine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CCN)=NC(CC1=CN=C[NH]1)C(=O)O	3853.8	Standard polar	33892256
beta-Alanyl-L-histidine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)N=C(O)CCN	2622.4	Semi standard non polar	33892256
beta-Alanyl-L-histidine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)N=C(O)CCN	2326.4	Standard non polar	33892256
beta-Alanyl-L-histidine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)N=C(O)CCN	3797.3	Standard polar	33892256
beta-Alanyl-L-histidine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCC(O)=NC(CC1=CN=C[NH]1)C(=O)O	2737.3	Semi standard non polar	33892256
beta-Alanyl-L-histidine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCC(O)=NC(CC1=CN=C[NH]1)C(=O)O	2464.9	Standard non polar	33892256
beta-Alanyl-L-histidine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCC(O)=NC(CC1=CN=C[NH]1)C(=O)O	3813.8	Standard polar	33892256
beta-Alanyl-L-histidine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1C=NC=C1CC(N=C(O)CCN)C(=O)O	2692.3	Semi standard non polar	33892256
beta-Alanyl-L-histidine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1C=NC=C1CC(N=C(O)CCN)C(=O)O	2398.6	Standard non polar	33892256
beta-Alanyl-L-histidine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1C=NC=C1CC(N=C(O)CCN)C(=O)O	3919.3	Standard polar	33892256
beta-Alanyl-L-histidine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)N=C(CCN)O[Si](C)(C)C(C)(C)C	2779.5	Semi standard non polar	33892256
beta-Alanyl-L-histidine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)N=C(CCN)O[Si](C)(C)C(C)(C)C	2523.5	Standard non polar	33892256
beta-Alanyl-L-histidine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)N=C(CCN)O[Si](C)(C)C(C)(C)C	3477.7	Standard polar	33892256
beta-Alanyl-L-histidine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCC(=NC(CC1=CN=C[NH]1)C(=O)O)O[Si](C)(C)C(C)(C)C	2918.6	Semi standard non polar	33892256
beta-Alanyl-L-histidine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCC(=NC(CC1=CN=C[NH]1)C(=O)O)O[Si](C)(C)C(C)(C)C	2654.7	Standard non polar	33892256
beta-Alanyl-L-histidine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCC(=NC(CC1=CN=C[NH]1)C(=O)O)O[Si](C)(C)C(C)(C)C	3472.8	Standard polar	33892256
beta-Alanyl-L-histidine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(CCN)=NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O	2889.5	Semi standard non polar	33892256
beta-Alanyl-L-histidine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(CCN)=NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O	2604.5	Standard non polar	33892256
beta-Alanyl-L-histidine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(CCN)=NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O	3548.2	Standard polar	33892256
beta-Alanyl-L-histidine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NCCC(O)=NC(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C(C)(C)C	2916.8	Semi standard non polar	33892256
beta-Alanyl-L-histidine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NCCC(O)=NC(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C(C)(C)C	2656.1	Standard non polar	33892256
beta-Alanyl-L-histidine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NCCC(O)=NC(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C(C)(C)C	3447.4	Standard polar	33892256
beta-Alanyl-L-histidine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N=C(O)CCN	2887.4	Semi standard non polar	33892256
beta-Alanyl-L-histidine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N=C(O)CCN	2634.8	Standard non polar	33892256
beta-Alanyl-L-histidine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N=C(O)CCN	3543.5	Standard polar	33892256
beta-Alanyl-L-histidine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(CCC(O)=NC(CC1=CN=C[NH]1)C(=O)O)[Si](C)(C)C(C)(C)C	2965.4	Semi standard non polar	33892256
beta-Alanyl-L-histidine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(CCC(O)=NC(CC1=CN=C[NH]1)C(=O)O)[Si](C)(C)C(C)(C)C	2801.2	Standard non polar	33892256
beta-Alanyl-L-histidine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(CCC(O)=NC(CC1=CN=C[NH]1)C(=O)O)[Si](C)(C)C(C)(C)C	3619.9	Standard polar	33892256
beta-Alanyl-L-histidine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NCCC(O)=NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O	3001.3	Semi standard non polar	33892256
beta-Alanyl-L-histidine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NCCC(O)=NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O	2751.0	Standard non polar	33892256
beta-Alanyl-L-histidine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NCCC(O)=NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O	3562.4	Standard polar	33892256
beta-Alanyl-L-histidine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCC(=NC(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3056.7	Semi standard non polar	33892256
beta-Alanyl-L-histidine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCC(=NC(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2774.3	Standard non polar	33892256
beta-Alanyl-L-histidine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCC(=NC(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3139.4	Standard polar	33892256
beta-Alanyl-L-histidine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N=C(CCN)O[Si](C)(C)C(C)(C)C	3071.2	Semi standard non polar	33892256
beta-Alanyl-L-histidine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N=C(CCN)O[Si](C)(C)C(C)(C)C	2771.6	Standard non polar	33892256
beta-Alanyl-L-histidine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N=C(CCN)O[Si](C)(C)C(C)(C)C	3323.9	Standard polar	33892256
beta-Alanyl-L-histidine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(CC1=CN=C[NH]1)C(=O)O	3200.7	Semi standard non polar	33892256
beta-Alanyl-L-histidine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(CC1=CN=C[NH]1)C(=O)O	2911.2	Standard non polar	33892256
beta-Alanyl-L-histidine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(CC1=CN=C[NH]1)C(=O)O	3339.3	Standard polar	33892256
beta-Alanyl-L-histidine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NCCC(=NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O)O[Si](C)(C)C(C)(C)C	3185.3	Semi standard non polar	33892256
beta-Alanyl-L-histidine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NCCC(=NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O)O[Si](C)(C)C(C)(C)C	2876.0	Standard non polar	33892256
beta-Alanyl-L-histidine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NCCC(=NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O)O[Si](C)(C)C(C)(C)C	3318.5	Standard polar	33892256
beta-Alanyl-L-histidine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)N=C(O)CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3193.3	Semi standard non polar	33892256
beta-Alanyl-L-histidine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)N=C(O)CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2956.4	Standard non polar	33892256
beta-Alanyl-L-histidine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)N=C(O)CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3336.1	Standard polar	33892256
beta-Alanyl-L-histidine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NCCC(O)=NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3155.4	Semi standard non polar	33892256
beta-Alanyl-L-histidine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NCCC(O)=NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2930.7	Standard non polar	33892256
beta-Alanyl-L-histidine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NCCC(O)=NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3321.7	Standard polar	33892256
beta-Alanyl-L-histidine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(CCC(O)=NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3296.7	Semi standard non polar	33892256
beta-Alanyl-L-histidine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(CCC(O)=NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3076.3	Standard non polar	33892256
beta-Alanyl-L-histidine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(CCC(O)=NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3455.5	Standard polar	33892256
beta-Alanyl-L-histidine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)N=C(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3404.9	Semi standard non polar	33892256
beta-Alanyl-L-histidine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)N=C(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3007.9	Standard non polar	33892256
beta-Alanyl-L-histidine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)N=C(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3064.1	Standard polar	33892256
beta-Alanyl-L-histidine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCC(=NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3300.0	Semi standard non polar	33892256
beta-Alanyl-L-histidine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCC(=NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3014.4	Standard non polar	33892256
beta-Alanyl-L-histidine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCC(=NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3099.7	Standard polar	33892256
beta-Alanyl-L-histidine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O	3523.0	Semi standard non polar	33892256
beta-Alanyl-L-histidine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O	3133.2	Standard non polar	33892256
beta-Alanyl-L-histidine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O	3274.0	Standard polar	33892256
beta-Alanyl-L-histidine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N=C(O)CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3488.8	Semi standard non polar	33892256
beta-Alanyl-L-histidine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N=C(O)CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3231.0	Standard non polar	33892256
beta-Alanyl-L-histidine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N=C(O)CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3294.0	Standard polar	33892256
beta-Alanyl-L-histidine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N=C(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3674.6	Semi standard non polar	33892256
beta-Alanyl-L-histidine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N=C(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3264.3	Standard non polar	33892256
beta-Alanyl-L-histidine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N=C(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3075.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Alanyl-L-histidine GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-9300000000-1318977d9f3b303ab5e2	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Alanyl-L-histidine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Alanyl-L-histidine 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 - beta-Alanyl-L-histidine 10V, Positive-QTOF	splash10-116r-1960000000-aaf3dc289c17456ac0b9	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Alanyl-L-histidine 20V, Positive-QTOF	splash10-0r03-4910000000-3eb3d90bd03c638bba0c	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Alanyl-L-histidine 40V, Positive-QTOF	splash10-053u-9700000000-fb13a01924f45713f4ab	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Alanyl-L-histidine 10V, Negative-QTOF	splash10-004i-2590000000-84887e7677cd4ab48830	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Alanyl-L-histidine 20V, Negative-QTOF	splash10-00ar-5930000000-db31d0ffec9472dc0f7b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Alanyl-L-histidine 40V, Negative-QTOF	splash10-0076-9200000000-4583be70b7c939478acb	2016-08-03	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

FDB005612

KNApSAcK ID

Not Available

Chemspider ID

9001

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Phosphoglucomutase

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Enzymes

Enzyme Details

1. Carnosine N-methyltransferase

General function:: Not Available
Specific function:: N-methyltransferase that catalyzes the formation of anserine (beta-alanyl-N(Pi)-methyl-L-histidine) from carnosine. Anserine, a methylated derivative of carnosine (beta-alanyl-L-histidine), is an abundant constituent of vertebrate skeletal muscles. Also methylates other L-histidine-containing di- and tripeptides such as Gly-Gly-His, Gly-His and homocarnosine (GABA-His).
Gene Name:: CARNMT1
Uniprot ID:: F1N9S8
Molecular weight:: 52076.38

Enzyme Details

2. Carnosine N-methyltransferase

General function:: Not Available
Specific function:: N-methyltransferase that catalyzes the formation of anserine (beta-alanyl-N(Pi)-methyl-L-histidine) from carnosine. Anserine, a methylated derivative of carnosine (beta-alanyl-L-histidine), is an abundant constituent of vertebrate skeletal muscles. Also methylates other L-histidine-containing di- and tripeptides such as Gly-Gly-His, Gly-His and homocarnosine (GABA-His).
Gene Name:: CARNMT1
Uniprot ID:: Q8N4J0
Molecular weight:: 47185.32

Enzyme Details

3. Carnosine N-methyltransferase 2

General function:: Not Available
Specific function:: N-methyltransferase that mediates the formation of anserine (beta-alanyl-N(Pi)-methyl-L-histidine) from carnosine. Anserine, a methylated derivative of carnosine (beta-alanyl-L-histidine), is an abundant constituent of vertebrate skeletal muscles.
Gene Name:: (REFSEQ) CARNOSINE N-METHYLTRANSFERASE 2
Uniprot ID:: U3NEE3
Molecular weight:: 36375.155

Showing metabocard for beta-Alanyl-L-histidine (HMDB0256117)

MOL for HMDB0256117 (beta-Alanyl-L-histidine)

3D MOL for HMDB0256117 (beta-Alanyl-L-histidine)

3D SDF for HMDB0256117 (beta-Alanyl-L-histidine)

3D-SDF for HMDB0256117 (beta-Alanyl-L-histidine)

PDB for HMDB0256117 (beta-Alanyl-L-histidine)

3D PDB for HMDB0256117 (beta-Alanyl-L-histidine)

SMILES for HMDB0256117 (beta-Alanyl-L-histidine)

INCHI for HMDB0256117 (beta-Alanyl-L-histidine)

Structure for HMDB0256117 (beta-Alanyl-L-histidine)

3D Structure for HMDB0256117 (beta-Alanyl-L-histidine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes