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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:06:45 UTC

Update Date

2023-02-21 17:28:20 UTC

HMDB ID

HMDB0040551

Secondary Accession Numbers

HMDB40551

Metabolite Identification

Common Name

L-alpha-Amino-1H-pyrrole-1-hexanoic acid

Description

L-alpha-Amino-1H-pyrrole-1-hexanoic acid belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). L-alpha-Amino-1H-pyrrole-1-hexanoic acid has been detected, but not quantified in, a few different foods, such as fishes, green vegetables, and nuts. This could make L-alpha-amino-1H-pyrrole-1-hexanoic acid a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on L-alpha-Amino-1H-pyrrole-1-hexanoic acid.

Structure

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

HMDB0040551
     RDKit          3D
L-alpha-Amino-1H-pyrrole-1-hexanoic acid
 30 30  0  0  0  0  0  0  0  0999 V2000
    3.7101    0.1581   -1.2704 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2875    0.1465   -0.9772 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9777   -1.0688   -0.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5262   -1.2152    0.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3165   -1.2940   -1.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7989   -1.4456   -0.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1859   -0.2695    0.1044 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6581    0.8723   -0.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9344    1.7925    0.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6150    1.1786    1.7192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1587   -0.0871    1.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9257    1.4245   -0.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8246    2.2814   -0.1659 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6268    1.7515    0.0092 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9683    1.1282   -1.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2448   -0.1096   -0.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7667    0.0798   -1.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2072   -1.9542   -0.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6428   -1.1936    0.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2258   -0.3745    0.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4824   -2.1871    0.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0164   -2.1084   -1.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1861   -0.3432   -1.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3949   -1.4541   -1.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9919   -2.3517   -0.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7982    1.0334   -1.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3206    2.7868    0.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7129    1.6315    2.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8254   -0.8282    2.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4644    2.0197    0.9727 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
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  2 12  1  0
 12 13  2  0
 12 14  1  0
 11  7  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  8 26  1  0
  9 27  1  0
 10 28  1  0
 11 29  1  0
 14 30  1  0
M  END


  Mrv0541 05061311562D          

 14 14  0  0  0  0            999 V2000
    2.5610    2.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8465    2.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8881    1.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4756    1.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2755    2.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1321    2.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3361    2.3716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3314    1.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9899    2.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7044    2.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9899    3.2736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4176    2.0361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4189    2.4486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7044    1.2111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 12  6  1  0  0  0  0
 12  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13 10  2  0  0  0  0
 14 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040551

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(CCCCN1C=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N2O2/c11-9(10(13)14)5-1-2-6-12-7-3-4-8-12/h3-4,7-9H,1-2,5-6,11H2,(H,13,14)

> <INCHI_KEY>
KVCPIDDKLUDCQJ-UHFFFAOYSA-N

> <FORMULA>
C10H16N2O2

> <MOLECULAR_WEIGHT>
196.2462

> <EXACT_MASS>
196.121177766

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
21.67853944278422

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-6-(1H-pyrrol-1-yl)hexanoic acid

> <ALOGPS_LOGP>
-0.93

> <JCHEM_LOGP>
-1.070139808801657

> <ALOGPS_LOGS>
-2.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.695743118707368

> <JCHEM_PKA_STRONGEST_BASIC>
9.526529182551688

> <JCHEM_POLAR_SURFACE_AREA>
68.25

> <JCHEM_REFRACTIVITY>
53.604200000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.39e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-6-(pyrrol-1-yl)hexanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040551
     RDKit          3D
L-alpha-Amino-1H-pyrrole-1-hexanoic acid
 30 30  0  0  0  0  0  0  0  0999 V2000
    3.7101    0.1581   -1.2704 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2875    0.1465   -0.9772 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9777   -1.0688   -0.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5262   -1.2152    0.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3165   -1.2940   -1.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7989   -1.4456   -0.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1859   -0.2695    0.1044 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6581    0.8723   -0.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9344    1.7925    0.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6150    1.1786    1.7192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1587   -0.0871    1.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9257    1.4245   -0.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8246    2.2814   -0.1659 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6268    1.7515    0.0092 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9683    1.1282   -1.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2448   -0.1096   -0.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7667    0.0798   -1.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2072   -1.9542   -0.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6428   -1.1936    0.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2258   -0.3745    0.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4824   -2.1871    0.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0164   -2.1084   -1.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1861   -0.3432   -1.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3949   -1.4541   -1.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9919   -2.3517   -0.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7982    1.0334   -1.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3206    2.7868    0.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7129    1.6315    2.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8254   -0.8282    2.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4644    2.0197    0.9727 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
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  2 12  1  0
 12 13  2  0
 12 14  1  0
 11  7  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  8 26  1  0
  9 27  1  0
 10 28  1  0
 11 29  1  0
 14 30  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       4.781   4.571   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.447   3.801   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.658   3.283   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.888   1.949   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.114   3.801   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.113   4.571   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.627   4.427   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.619   2.269   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.448   4.571   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.782   3.801   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       7.448   6.111   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0       0.780   3.801   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0      10.115   4.571   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       8.782   2.261   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1    6                                                       
CONECT    3    4    7                                                       
CONECT    4    3    8                                                       
CONECT    5    1    9                                                       
CONECT    6    2   12                                                       
CONECT    7    3   12                                                       
CONECT    8    4   12                                                       
CONECT    9    5   10   11                                                  
CONECT   10    9   13   14                                                  
CONECT   11    9                                                            
CONECT   12    6    7    8                                                  
CONECT   13   10                                                            
CONECT   14   10                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

COMPND    HMDB0040551
HETATM    1  N1  UNL     1       3.710   0.158  -1.270  1.00  0.00           N  
HETATM    2  C1  UNL     1       2.288   0.146  -0.977  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.978  -1.069  -0.163  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.526  -1.215   0.219  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.317  -1.294  -1.026  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.799  -1.446  -0.682  1.00  0.00           C  
HETATM    7  N2  UNL     1      -2.186  -0.270   0.104  1.00  0.00           N  
HETATM    8  C6  UNL     1      -2.658   0.872  -0.446  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.934   1.793   0.530  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.615   1.179   1.719  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.159  -0.087   1.414  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.926   1.424  -0.367  1.00  0.00           C  
HETATM   13  O1  UNL     1       2.825   2.281  -0.166  1.00  0.00           O  
HETATM   14  O2  UNL     1       0.627   1.752   0.009  1.00  0.00           O  
HETATM   15  H1  UNL     1       3.968   1.128  -1.608  1.00  0.00           H  
HETATM   16  H2  UNL     1       4.245  -0.110  -0.422  1.00  0.00           H  
HETATM   17  H3  UNL     1       1.767   0.080  -1.956  1.00  0.00           H  
HETATM   18  H4  UNL     1       2.207  -1.954  -0.826  1.00  0.00           H  
HETATM   19  H5  UNL     1       2.643  -1.194   0.712  1.00  0.00           H  
HETATM   20  H6  UNL     1       0.226  -0.375   0.847  1.00  0.00           H  
HETATM   21  H7  UNL     1       0.482  -2.187   0.799  1.00  0.00           H  
HETATM   22  H8  UNL     1       0.016  -2.108  -1.699  1.00  0.00           H  
HETATM   23  H9  UNL     1      -0.186  -0.343  -1.579  1.00  0.00           H  
HETATM   24  H10 UNL     1      -2.395  -1.454  -1.602  1.00  0.00           H  
HETATM   25  H11 UNL     1      -1.992  -2.352  -0.104  1.00  0.00           H  
HETATM   26  H12 UNL     1      -2.798   1.033  -1.524  1.00  0.00           H  
HETATM   27  H13 UNL     1      -3.321   2.787   0.392  1.00  0.00           H  
HETATM   28  H14 UNL     1      -2.713   1.632   2.719  1.00  0.00           H  
HETATM   29  H15 UNL     1      -1.825  -0.828   2.137  1.00  0.00           H  
HETATM   30  H16 UNL     1       0.464   2.020   0.973  1.00  0.00           H  
CONECT    1    2   15   16
CONECT    2    3   12   17
CONECT    3    4   18   19
CONECT    4    5   20   21
CONECT    5    6   22   23
CONECT    6    7   24   25
CONECT    7    8   11
CONECT    8    9    9   26
CONECT    9   10   27
CONECT   10   11   11   28
CONECT   11   29
CONECT   12   13   13   14
CONECT   14   30
END

HMDB0040551
     RDKit          3D
L-alpha-Amino-1H-pyrrole-1-hexanoic acid
 30 30  0  0  0  0  0  0  0  0999 V2000
    3.7101    0.1581   -1.2704 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2875    0.1465   -0.9772 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9777   -1.0688   -0.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5262   -1.2152    0.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3165   -1.2940   -1.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7989   -1.4456   -0.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1859   -0.2695    0.1044 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6581    0.8723   -0.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9344    1.7925    0.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6150    1.1786    1.7192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1587   -0.0871    1.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9257    1.4245   -0.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8246    2.2814   -0.1659 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6268    1.7515    0.0092 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9683    1.1282   -1.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2448   -0.1096   -0.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7667    0.0798   -1.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2072   -1.9542   -0.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6428   -1.1936    0.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2258   -0.3745    0.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4824   -2.1871    0.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0164   -2.1084   -1.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1861   -0.3432   -1.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3949   -1.4541   -1.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9919   -2.3517   -0.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7982    1.0334   -1.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3206    2.7868    0.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7129    1.6315    2.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8254   -0.8282    2.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4644    2.0197    0.9727 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
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  2 12  1  0
 12 13  2  0
 12 14  1  0
 11  7  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  8 26  1  0
  9 27  1  0
 10 28  1  0
 11 29  1  0
 14 30  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
L-a-Amino-1H-pyrrole-1-hexanoate	Generator
L-a-Amino-1H-pyrrole-1-hexanoic acid	Generator
L-alpha-Amino-1H-pyrrole-1-hexanoate	Generator
L-Α-amino-1H-pyrrole-1-hexanoate	Generator
L-Α-amino-1H-pyrrole-1-hexanoic acid	Generator
2-Amino-6-(1H-pyrrol-1-yl)hexanoate	Generator

Chemical Formula

C₁₀H₁₆N₂O₂

Average Molecular Weight

196.2462

Monoisotopic Molecular Weight

196.121177766

IUPAC Name

2-amino-6-(1H-pyrrol-1-yl)hexanoic acid

Traditional Name

2-amino-6-(pyrrol-1-yl)hexanoic acid

CAS Registry Number

156539-32-1

SMILES

NC(CCCCN1C=CC=C1)C(O)=O

InChI Identifier

InChI=1S/C10H16N2O2/c11-9(10(13)14)5-1-2-6-12-7-3-4-8-12/h3-4,7-9H,1-2,5-6,11H2,(H,13,14)

InChI Key

KVCPIDDKLUDCQJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids

Alternative Parents

Substituents

Alpha-amino acid
Medium-chain fatty acid
Amino fatty acid
Heterocyclic fatty acid
Substituted pyrrole
Fatty acid
Fatty acyl
Heteroaromatic compound
Pyrrole
Amino acid
Azacycle
Organoheterocyclic compound
Carboxylic acid
Monocarboxylic acid or derivatives
Organic oxygen compound
Primary amine
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Primary aliphatic amine
Organopnictogen compound
Organic oxide
Carbonyl group
Amine
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0040551)
Cytoplasm (HMDB: HMDB0040551)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040551)

Source

Exogenous

Food

Food (HMDB: HMDB0040551)

Nut

Nuts (FooDB: FOOD00869)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Aquatic origin

Fish

Fishes (FooDB: FOOD00865)

Endogenous

Plant

Plant (HMDB: HMDB0040551)

Animal

Animal (HMDB: HMDB0040551)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0040551)

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
Water Solubility	1.39 g/L	ALOGPS
logP	-0.93	ALOGPS
logP	-1.1	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	2.7	ChemAxon
pKa (Strongest Basic)	9.53	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	68.25 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	53.6 m³·mol⁻¹	ChemAxon
Polarizability	21.68 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]+	145.605	31661259
DarkChem	[M-H]-	143.548	31661259
DeepCCS	[M+H]+	136.729	30932474
DeepCCS	[M-H]-	132.899	30932474
DeepCCS	[M-2H]-	170.141	30932474
DeepCCS	[M+Na]+	145.764	30932474
AllCCS	[M+H]+	144.6	32859911
AllCCS	[M+H-H2O]+	140.7	32859911
AllCCS	[M+NH4]+	148.2	32859911
AllCCS	[M+Na]+	149.2	32859911
AllCCS	[M-H]-	146.4	32859911
AllCCS	[M+Na-2H]-	147.2	32859911
AllCCS	[M+HCOO]-	148.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
L-alpha-Amino-1H-pyrrole-1-hexanoic acid	NC(CCCCN1C=CC=C1)C(O)=O	2819.7	Standard polar	33892256
L-alpha-Amino-1H-pyrrole-1-hexanoic acid	NC(CCCCN1C=CC=C1)C(O)=O	1743.7	Standard non polar	33892256
L-alpha-Amino-1H-pyrrole-1-hexanoic acid	NC(CCCCN1C=CC=C1)C(O)=O	1886.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
L-alpha-Amino-1H-pyrrole-1-hexanoic acid,1TMS,isomer #1	C[Si](C)(C)OC(=O)C(N)CCCCN1C=CC=C1	1854.6	Semi standard non polar	33892256
L-alpha-Amino-1H-pyrrole-1-hexanoic acid,1TMS,isomer #2	C[Si](C)(C)NC(CCCCN1C=CC=C1)C(=O)O	1978.7	Semi standard non polar	33892256
L-alpha-Amino-1H-pyrrole-1-hexanoic acid,2TMS,isomer #1	C[Si](C)(C)NC(CCCCN1C=CC=C1)C(=O)O[Si](C)(C)C	1942.8	Semi standard non polar	33892256
L-alpha-Amino-1H-pyrrole-1-hexanoic acid,2TMS,isomer #1	C[Si](C)(C)NC(CCCCN1C=CC=C1)C(=O)O[Si](C)(C)C	1873.7	Standard non polar	33892256
L-alpha-Amino-1H-pyrrole-1-hexanoic acid,2TMS,isomer #2	C[Si](C)(C)N(C(CCCCN1C=CC=C1)C(=O)O)[Si](C)(C)C	2099.8	Semi standard non polar	33892256
L-alpha-Amino-1H-pyrrole-1-hexanoic acid,2TMS,isomer #2	C[Si](C)(C)N(C(CCCCN1C=CC=C1)C(=O)O)[Si](C)(C)C	1991.6	Standard non polar	33892256
L-alpha-Amino-1H-pyrrole-1-hexanoic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCCCN1C=CC=C1)N([Si](C)(C)C)[Si](C)(C)C	2098.1	Semi standard non polar	33892256
L-alpha-Amino-1H-pyrrole-1-hexanoic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCCCN1C=CC=C1)N([Si](C)(C)C)[Si](C)(C)C	2033.5	Standard non polar	33892256
L-alpha-Amino-1H-pyrrole-1-hexanoic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCCCN1C=CC=C1	2063.6	Semi standard non polar	33892256
L-alpha-Amino-1H-pyrrole-1-hexanoic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CCCCN1C=CC=C1)C(=O)O	2196.9	Semi standard non polar	33892256
L-alpha-Amino-1H-pyrrole-1-hexanoic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CCCCN1C=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C	2348.2	Semi standard non polar	33892256
L-alpha-Amino-1H-pyrrole-1-hexanoic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CCCCN1C=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C	2348.5	Standard non polar	33892256
L-alpha-Amino-1H-pyrrole-1-hexanoic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(CCCCN1C=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C	2477.0	Semi standard non polar	33892256
L-alpha-Amino-1H-pyrrole-1-hexanoic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(CCCCN1C=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C	2444.6	Standard non polar	33892256
L-alpha-Amino-1H-pyrrole-1-hexanoic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN1C=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2699.6	Semi standard non polar	33892256
L-alpha-Amino-1H-pyrrole-1-hexanoic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN1C=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2660.0	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - L-alpha-Amino-1H-pyrrole-1-hexanoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0089-9200000000-59fdbd29dd51501fc716	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-alpha-Amino-1H-pyrrole-1-hexanoic acid GC-MS (1 TMS) - 70eV, Positive	splash10-0udi-7900000000-5284cd079538a1cd9023	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-alpha-Amino-1H-pyrrole-1-hexanoic acid 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 - L-alpha-Amino-1H-pyrrole-1-hexanoic acid 10V, Positive-QTOF	splash10-0udj-0900000000-dcb5ec5dd8bc81f35eb1	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-alpha-Amino-1H-pyrrole-1-hexanoic acid 20V, Positive-QTOF	splash10-0ue9-3900000000-597d312b2b3e5c4b283b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-alpha-Amino-1H-pyrrole-1-hexanoic acid 40V, Positive-QTOF	splash10-001i-9100000000-098d7289f47769aaa7b5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-alpha-Amino-1H-pyrrole-1-hexanoic acid 10V, Negative-QTOF	splash10-0002-0900000000-16bdbecff69a04186e30	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-alpha-Amino-1H-pyrrole-1-hexanoic acid 20V, Negative-QTOF	splash10-00mk-4900000000-68f18bab9c3308240f61	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-alpha-Amino-1H-pyrrole-1-hexanoic acid 40V, Negative-QTOF	splash10-014i-9000000000-89e12fd3d05f42484230	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-alpha-Amino-1H-pyrrole-1-hexanoic acid 10V, Positive-QTOF	splash10-001i-9800000000-6b5864ead3949c0c1127	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-alpha-Amino-1H-pyrrole-1-hexanoic acid 20V, Positive-QTOF	splash10-053r-9500000000-750af32bedf3fb8a44a7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-alpha-Amino-1H-pyrrole-1-hexanoic acid 40V, Positive-QTOF	splash10-001i-9100000000-f0c941e22348e3420f63	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-alpha-Amino-1H-pyrrole-1-hexanoic acid 10V, Negative-QTOF	splash10-00kb-6900000000-1d73dd7e1f0104cbf8ed	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-alpha-Amino-1H-pyrrole-1-hexanoic acid 20V, Negative-QTOF	splash10-0002-2900000000-ab62ce4341ef0d25a830	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-alpha-Amino-1H-pyrrole-1-hexanoic acid 40V, Negative-QTOF	splash10-014i-9000000000-2343b8d4f5ed4847d082	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB020326

KNApSAcK ID

Not Available

Chemspider ID

13670018

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15800938

PDB ID

Not Available

ChEBI ID

173543

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for L-alpha-Amino-1H-pyrrole-1-hexanoic acid (HMDB0040551)

MOL for HMDB0040551 (L-alpha-Amino-1H-pyrrole-1-hexanoic acid)

3D MOL for HMDB0040551 (L-alpha-Amino-1H-pyrrole-1-hexanoic acid)

3D SDF for HMDB0040551 (L-alpha-Amino-1H-pyrrole-1-hexanoic acid)

3D-SDF for HMDB0040551 (L-alpha-Amino-1H-pyrrole-1-hexanoic acid)

PDB for HMDB0040551 (L-alpha-Amino-1H-pyrrole-1-hexanoic acid)

3D PDB for HMDB0040551 (L-alpha-Amino-1H-pyrrole-1-hexanoic acid)

SMILES for HMDB0040551 (L-alpha-Amino-1H-pyrrole-1-hexanoic acid)

INCHI for HMDB0040551 (L-alpha-Amino-1H-pyrrole-1-hexanoic acid)

Structure for HMDB0040551 (L-alpha-Amino-1H-pyrrole-1-hexanoic acid)

3D Structure for HMDB0040551 (L-alpha-Amino-1H-pyrrole-1-hexanoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra