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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 18:55:44 UTC

Update Date

2021-09-26 23:14:25 UTC

HMDB ID

HMDB0257834

Secondary Accession Numbers

None

Metabolite Identification

Common Name

5-[(2R)-2-Aminopropyl]cyclohexa-1,5-diene-1-carboxylic acid

Description

5-[(2R)-2-Aminopropyl]cyclohexa-1,5-diene-1-carboxylic acid belongs to the class of organic compounds known as amino acids. These are organic compounds that contain at least one carboxyl group and one amino group. Based on a literature review very few articles have been published on 5-[(2R)-2-Aminopropyl]cyclohexa-1,5-diene-1-carboxylic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 5-[(2r)-2-aminopropyl]cyclohexa-1,5-diene-1-carboxylic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 5-[(2R)-2-Aminopropyl]cyclohexa-1,5-diene-1-carboxylic acid 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

HMDB0257834
     RDKit          3D
5-[(2R)-2-Aminopropyl]cyclohexa-1,5-diene-1-carboxylic acid
 28 28  0  0  0  0  0  0  0  0999 V2000
    3.5041    0.7046    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9855    0.7567   -0.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5609    1.6005    1.0079 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4796   -0.6383    0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0124   -0.7857   -0.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6991    0.2989   -0.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1594    0.1900   -0.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9386    1.4037   -0.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1813    1.3594   -0.7574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3110    2.6202   -0.7945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7491   -0.9619   -0.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0310   -2.2069   -0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5644   -2.1172    0.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9333   -0.1934   -0.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8208    0.7445    1.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8834    1.6491   -0.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7482    1.2223   -1.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1527    1.3257    1.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7436    2.5834    0.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8100   -1.0166    1.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0212   -1.2744   -0.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2730    1.2845   -0.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7509    3.4302   -0.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8408   -1.0390   -0.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4959   -2.6660    0.9050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3283   -2.9277   -0.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0841   -2.7867   -0.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2491   -2.5600    1.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  7 11  2  0
 11 12  1  0
 12 13  1  0
 13  5  1  0
  1 14  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
  6 22  1  0
 10 23  1  0
 11 24  1  0
 12 25  1  0
 12 26  1  0
 13 27  1  0
 13 28  1  0
M  END

  Mrv1652309112120562D          

 13 13  0  0  0  0            999 V2000
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  2 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257834

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(N)CC1=CC(=CCC1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H15NO2/c1-7(11)5-8-3-2-4-9(6-8)10(12)13/h4,6-7H,2-3,5,11H2,1H3,(H,12,13)

> <INCHI_KEY>
CKFQPDDCWQIPRY-UHFFFAOYSA-N

> <FORMULA>
C10H15NO2

> <MOLECULAR_WEIGHT>
181.235

> <EXACT_MASS>
181.110278727

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
19.897072656256686

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-(2-aminopropyl)cyclohexa-1,5-diene-1-carboxylic acid

> <ALOGPS_LOGP>
-1.25

> <JCHEM_LOGP>
-1.3244322499882137

> <ALOGPS_LOGS>
-1.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.580696638199841

> <JCHEM_PKA_STRONGEST_BASIC>
10.387668382567632

> <JCHEM_POLAR_SURFACE_AREA>
63.31999999999999

> <JCHEM_REFRACTIVITY>
52.7264

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.23e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(2-aminopropyl)cyclohexa-1,5-diene-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0257834
     RDKit          3D
5-[(2R)-2-Aminopropyl]cyclohexa-1,5-diene-1-carboxylic acid
 28 28  0  0  0  0  0  0  0  0999 V2000
    3.5041    0.7046    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9855    0.7567   -0.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5609    1.6005    1.0079 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4796   -0.6383    0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0124   -0.7857   -0.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6991    0.2989   -0.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1594    0.1900   -0.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9386    1.4037   -0.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1813    1.3594   -0.7574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3110    2.6202   -0.7945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7491   -0.9619   -0.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0310   -2.2069   -0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5644   -2.1172    0.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9333   -0.1934   -0.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8208    0.7445    1.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8834    1.6491   -0.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7482    1.2223   -1.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1527    1.3257    1.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7436    2.5834    0.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8100   -1.0166    1.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0212   -1.2744   -0.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2730    1.2845   -0.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7509    3.4302   -0.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8408   -1.0390   -0.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4959   -2.6660    0.9050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3283   -2.9277   -0.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0841   -2.7867   -0.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2491   -2.5600    1.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  7 11  2  0
 11 12  1  0
 12 13  1  0
 13  5  1  0
  1 14  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
  6 22  1  0
 10 23  1  0
 11 24  1  0
 12 25  1  0
 12 26  1  0
 13 27  1  0
 13 28  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.335  -0.000   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0      -1.334   3.850   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3   13                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   10                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    4                                                       
CONECT   10    6   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    2                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

COMPND    HMDB0257834
HETATM    1  C1  UNL     1       3.504   0.705   0.002  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.985   0.757  -0.123  1.00  0.00           C  
HETATM    3  N1  UNL     1       1.561   1.601   1.008  1.00  0.00           N  
HETATM    4  C3  UNL     1       1.480  -0.638   0.038  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.012  -0.786  -0.065  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.699   0.299  -0.295  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.159   0.190  -0.403  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.939   1.404  -0.658  1.00  0.00           C  
HETATM    9  O1  UNL     1      -4.181   1.359  -0.757  1.00  0.00           O  
HETATM   10  O2  UNL     1      -2.311   2.620  -0.794  1.00  0.00           O  
HETATM   11  C8  UNL     1      -2.749  -0.962  -0.273  1.00  0.00           C  
HETATM   12  C9  UNL     1      -2.031  -2.207  -0.018  1.00  0.00           C  
HETATM   13  C10 UNL     1      -0.564  -2.117   0.093  1.00  0.00           C  
HETATM   14  H1  UNL     1       3.933  -0.193  -0.471  1.00  0.00           H  
HETATM   15  H2  UNL     1       3.821   0.745   1.064  1.00  0.00           H  
HETATM   16  H3  UNL     1       3.883   1.649  -0.462  1.00  0.00           H  
HETATM   17  H4  UNL     1       1.748   1.222  -1.075  1.00  0.00           H  
HETATM   18  H5  UNL     1       2.153   1.326   1.826  1.00  0.00           H  
HETATM   19  H6  UNL     1       1.744   2.583   0.706  1.00  0.00           H  
HETATM   20  H7  UNL     1       1.810  -1.017   1.042  1.00  0.00           H  
HETATM   21  H8  UNL     1       2.021  -1.274  -0.696  1.00  0.00           H  
HETATM   22  H9  UNL     1      -0.273   1.285  -0.416  1.00  0.00           H  
HETATM   23  H10 UNL     1      -2.751   3.430  -0.373  1.00  0.00           H  
HETATM   24  H11 UNL     1      -3.841  -1.039  -0.354  1.00  0.00           H  
HETATM   25  H12 UNL     1      -2.496  -2.666   0.905  1.00  0.00           H  
HETATM   26  H13 UNL     1      -2.328  -2.928  -0.836  1.00  0.00           H  
HETATM   27  H14 UNL     1      -0.084  -2.787  -0.672  1.00  0.00           H  
HETATM   28  H15 UNL     1      -0.249  -2.560   1.077  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3    4   17
CONECT    3   18   19
CONECT    4    5   20   21
CONECT    5    6    6   13
CONECT    6    7   22
CONECT    7    8   11   11
CONECT    8    9    9   10
CONECT   10   23
CONECT   11   12   24
CONECT   12   13   25   26
CONECT   13   27   28
END

HMDB0257834
     RDKit          3D
5-[(2R)-2-Aminopropyl]cyclohexa-1,5-diene-1-carboxylic acid
 28 28  0  0  0  0  0  0  0  0999 V2000
    3.5041    0.7046    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9855    0.7567   -0.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5609    1.6005    1.0079 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4796   -0.6383    0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0124   -0.7857   -0.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6991    0.2989   -0.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1594    0.1900   -0.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9386    1.4037   -0.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1813    1.3594   -0.7574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3110    2.6202   -0.7945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7491   -0.9619   -0.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0310   -2.2069   -0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5644   -2.1172    0.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9333   -0.1934   -0.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8208    0.7445    1.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8834    1.6491   -0.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7482    1.2223   -1.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1527    1.3257    1.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7436    2.5834    0.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8100   -1.0166    1.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0212   -1.2744   -0.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2730    1.2845   -0.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7509    3.4302   -0.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8408   -1.0390   -0.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4959   -2.6660    0.9050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3283   -2.9277   -0.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0841   -2.7867   -0.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2491   -2.5600    1.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  7 11  2  0
 11 12  1  0
 12 13  1  0
 13  5  1  0
  1 14  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
  6 22  1  0
 10 23  1  0
 11 24  1  0
 12 25  1  0
 12 26  1  0
 13 27  1  0
 13 28  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5-[(2R)-2-Aminopropyl]cyclohexa-1,5-diene-1-carboxylate	Generator
5-(2-Aminopropyl)cyclohexa-1,5-diene-1-carboxylate	HMDB

Chemical Formula

C₁₀H₁₅NO₂

Average Molecular Weight

181.235

Monoisotopic Molecular Weight

181.110278727

IUPAC Name

5-(2-aminopropyl)cyclohexa-1,5-diene-1-carboxylic acid

Traditional Name

5-(2-aminopropyl)cyclohexa-1,5-diene-1-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC(N)CC1=CC(=CCC1)C(O)=O

InChI Identifier

InChI=1S/C10H15NO2/c1-7(11)5-8-3-2-4-9(6-8)10(12)13/h4,6-7H,2-3,5,11H2,1H3,(H,12,13)

InChI Key

CKFQPDDCWQIPRY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as amino acids. These are organic compounds that contain at least one carboxyl group and one amino group.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Amino acids

Alternative Parents

Substituents

Amino acid
Monocarboxylic acid or derivatives
Carboxylic acid
Organic nitrogen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Carbonyl group
Amine
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

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	-1.2	ALOGPS
logP	-1.3	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	4.58	ChemAxon
pKa (Strongest Basic)	10.39	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	63.32 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	52.73 m³·mol⁻¹	ChemAxon
Polarizability	19.9 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]+	139.905	30932474
DeepCCS	[M-H]-	136.077	30932474
DeepCCS	[M-2H]-	173.54	30932474
DeepCCS	[M+Na]+	149.079	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5-[(2R)-2-Aminopropyl]cyclohexa-1,5-diene-1-carboxylic acid	CC(N)CC1=CC(=CCC1)C(O)=O	2830.0	Standard polar	33892256
5-[(2R)-2-Aminopropyl]cyclohexa-1,5-diene-1-carboxylic acid	CC(N)CC1=CC(=CCC1)C(O)=O	1553.0	Standard non polar	33892256
5-[(2R)-2-Aminopropyl]cyclohexa-1,5-diene-1-carboxylic acid	CC(N)CC1=CC(=CCC1)C(O)=O	1655.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5-[(2R)-2-Aminopropyl]cyclohexa-1,5-diene-1-carboxylic acid,2TMS,isomer #1	CC(CC1=CC(C(=O)O[Si](C)(C)C)=CCC1)N[Si](C)(C)C	1852.8	Semi standard non polar	33892256
5-[(2R)-2-Aminopropyl]cyclohexa-1,5-diene-1-carboxylic acid,2TMS,isomer #1	CC(CC1=CC(C(=O)O[Si](C)(C)C)=CCC1)N[Si](C)(C)C	1851.0	Standard non polar	33892256
5-[(2R)-2-Aminopropyl]cyclohexa-1,5-diene-1-carboxylic acid,2TMS,isomer #1	CC(CC1=CC(C(=O)O[Si](C)(C)C)=CCC1)N[Si](C)(C)C	2120.6	Standard polar	33892256
5-[(2R)-2-Aminopropyl]cyclohexa-1,5-diene-1-carboxylic acid,2TMS,isomer #2	CC(CC1=CC(C(=O)O)=CCC1)N([Si](C)(C)C)[Si](C)(C)C	2069.9	Semi standard non polar	33892256
5-[(2R)-2-Aminopropyl]cyclohexa-1,5-diene-1-carboxylic acid,2TMS,isomer #2	CC(CC1=CC(C(=O)O)=CCC1)N([Si](C)(C)C)[Si](C)(C)C	1933.3	Standard non polar	33892256
5-[(2R)-2-Aminopropyl]cyclohexa-1,5-diene-1-carboxylic acid,2TMS,isomer #2	CC(CC1=CC(C(=O)O)=CCC1)N([Si](C)(C)C)[Si](C)(C)C	2527.2	Standard polar	33892256
5-[(2R)-2-Aminopropyl]cyclohexa-1,5-diene-1-carboxylic acid,3TMS,isomer #1	CC(CC1=CC(C(=O)O[Si](C)(C)C)=CCC1)N([Si](C)(C)C)[Si](C)(C)C	2028.2	Semi standard non polar	33892256
5-[(2R)-2-Aminopropyl]cyclohexa-1,5-diene-1-carboxylic acid,3TMS,isomer #1	CC(CC1=CC(C(=O)O[Si](C)(C)C)=CCC1)N([Si](C)(C)C)[Si](C)(C)C	1940.0	Standard non polar	33892256
5-[(2R)-2-Aminopropyl]cyclohexa-1,5-diene-1-carboxylic acid,3TMS,isomer #1	CC(CC1=CC(C(=O)O[Si](C)(C)C)=CCC1)N([Si](C)(C)C)[Si](C)(C)C	2129.0	Standard polar	33892256
5-[(2R)-2-Aminopropyl]cyclohexa-1,5-diene-1-carboxylic acid,2TBDMS,isomer #1	CC(CC1=CC(C(=O)O[Si](C)(C)C(C)(C)C)=CCC1)N[Si](C)(C)C(C)(C)C	2262.9	Semi standard non polar	33892256
5-[(2R)-2-Aminopropyl]cyclohexa-1,5-diene-1-carboxylic acid,2TBDMS,isomer #1	CC(CC1=CC(C(=O)O[Si](C)(C)C(C)(C)C)=CCC1)N[Si](C)(C)C(C)(C)C	2206.8	Standard non polar	33892256
5-[(2R)-2-Aminopropyl]cyclohexa-1,5-diene-1-carboxylic acid,2TBDMS,isomer #1	CC(CC1=CC(C(=O)O[Si](C)(C)C(C)(C)C)=CCC1)N[Si](C)(C)C(C)(C)C	2343.7	Standard polar	33892256
5-[(2R)-2-Aminopropyl]cyclohexa-1,5-diene-1-carboxylic acid,2TBDMS,isomer #2	CC(CC1=CC(C(=O)O)=CCC1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2490.5	Semi standard non polar	33892256
5-[(2R)-2-Aminopropyl]cyclohexa-1,5-diene-1-carboxylic acid,2TBDMS,isomer #2	CC(CC1=CC(C(=O)O)=CCC1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2357.4	Standard non polar	33892256
5-[(2R)-2-Aminopropyl]cyclohexa-1,5-diene-1-carboxylic acid,2TBDMS,isomer #2	CC(CC1=CC(C(=O)O)=CCC1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2600.7	Standard polar	33892256
5-[(2R)-2-Aminopropyl]cyclohexa-1,5-diene-1-carboxylic acid,3TBDMS,isomer #1	CC(CC1=CC(C(=O)O[Si](C)(C)C(C)(C)C)=CCC1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2697.9	Semi standard non polar	33892256
5-[(2R)-2-Aminopropyl]cyclohexa-1,5-diene-1-carboxylic acid,3TBDMS,isomer #1	CC(CC1=CC(C(=O)O[Si](C)(C)C(C)(C)C)=CCC1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2471.0	Standard non polar	33892256
5-[(2R)-2-Aminopropyl]cyclohexa-1,5-diene-1-carboxylic acid,3TBDMS,isomer #1	CC(CC1=CC(C(=O)O[Si](C)(C)C(C)(C)C)=CCC1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2396.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 5-[(2R)-2-Aminopropyl]cyclohexa-1,5-diene-1-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9400000000-866ac08ac3935f2ffda4	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-[(2R)-2-Aminopropyl]cyclohexa-1,5-diene-1-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-[(2R)-2-Aminopropyl]cyclohexa-1,5-diene-1-carboxylic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-[(2R)-2-Aminopropyl]cyclohexa-1,5-diene-1-carboxylic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-[(2R)-2-Aminopropyl]cyclohexa-1,5-diene-1-carboxylic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-[(2R)-2-Aminopropyl]cyclohexa-1,5-diene-1-carboxylic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

76063360

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 ]

Showing metabocard for 5-[(2R)-2-Aminopropyl]cyclohexa-1,5-diene-1-carboxylic acid (HMDB0257834)

MOL for HMDB0257834 (5-[(2R)-2-Aminopropyl]cyclohexa-1,5-diene-1-carboxylic acid)

3D MOL for HMDB0257834 (5-[(2R)-2-Aminopropyl]cyclohexa-1,5-diene-1-carboxylic acid)

3D SDF for HMDB0257834 (5-[(2R)-2-Aminopropyl]cyclohexa-1,5-diene-1-carboxylic acid)

3D-SDF for HMDB0257834 (5-[(2R)-2-Aminopropyl]cyclohexa-1,5-diene-1-carboxylic acid)

PDB for HMDB0257834 (5-[(2R)-2-Aminopropyl]cyclohexa-1,5-diene-1-carboxylic acid)

3D PDB for HMDB0257834 (5-[(2R)-2-Aminopropyl]cyclohexa-1,5-diene-1-carboxylic acid)

SMILES for HMDB0257834 (5-[(2R)-2-Aminopropyl]cyclohexa-1,5-diene-1-carboxylic acid)

INCHI for HMDB0257834 (5-[(2R)-2-Aminopropyl]cyclohexa-1,5-diene-1-carboxylic acid)

Structure for HMDB0257834 (5-[(2R)-2-Aminopropyl]cyclohexa-1,5-diene-1-carboxylic acid)

3D Structure for HMDB0257834 (5-[(2R)-2-Aminopropyl]cyclohexa-1,5-diene-1-carboxylic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra