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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-13 11:39:43 UTC

Update Date

2019-07-23 06:35:03 UTC

HMDB ID

HMDB0041793

Secondary Accession Numbers

HMDB41793

Metabolite Identification

Common Name

1-Aminopyrene

Description

1-Aminopyrene, also known as 1-pyrenamine or pyren-1-ylamine, belongs to the class of organic compounds known as pyrenes. Pyrenes are compounds containing a pyrene moiety, which consists four fused benzene rings, resulting in a flat aromatic system. 1-Aminopyrene has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make 1-aminopyrene a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 1-Aminopyrene.

Structure

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

HMDB0041793
     RDKit          3D
1-Aminopyrene
 28 31  0  0  0  0  0  0  0  0999 V2000
    3.8799    0.6154   -0.0970 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7018   -0.1730    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8189   -1.5373    0.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6782   -2.3085    0.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131   -1.7299    0.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7380   -2.4677    0.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0073   -1.9279    0.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1216   -0.5482    0.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3719    0.0226    0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4996    1.3798   -0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3699    2.1487   -0.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1190    1.5820   -0.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0418    2.3284   -0.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2940    1.7452   -0.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4398    0.3873   -0.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2815   -0.3644    0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9661    0.2218   -0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7329    0.2885   -0.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9769    1.5655    0.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8191   -1.9451    0.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7705   -3.3674    0.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6482   -3.5266    0.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9062   -2.5405    0.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2419   -0.6228    0.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5059    1.8259   -0.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4699    3.2113   -0.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0762    3.3963   -0.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1933    2.3406   -0.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 15  2  1  0
 16  5  1  0
 17  8  1  0
 17 12  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  4 21  1  0
  6 22  1  0
  7 23  1  0
  9 24  1  0
 10 25  1  0
 11 26  1  0
 13 27  1  0
 14 28  1  0
M  END


  Mrv1652304062013032D          

 17 20  0  0  0  0            999 V2000
    5.4434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  4  2  0  0  0  0
  8  6  2  0  0  0  0
  9  7  2  0  0  0  0
 10  2  1  0  0  0  0
 10  4  1  0  0  0  0
 11  3  2  0  0  0  0
 11  6  1  0  0  0  0
 12  5  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 14 13  2  0  0  0  0
 15 10  2  0  0  0  0
 15 11  1  0  0  0  0
 16 12  2  0  0  0  0
 16 13  1  0  0  0  0
 16 15  1  0  0  0  0
 17 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041793

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=C2C=CC3=CC=CC4=C3C2=C(C=C1)C=C4

> <INCHI_IDENTIFIER>
InChI=1S/C16H11N/c17-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H,17H2

> <INCHI_KEY>
YZVWKHVRBDQPMQ-UHFFFAOYSA-N

> <FORMULA>
C16H11N

> <MOLECULAR_WEIGHT>
217.2652

> <EXACT_MASS>
217.089149357

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
24.332707635598915

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
pyren-1-amine

> <ALOGPS_LOGP>
4.26

> <JCHEM_LOGP>
3.4550015266666665

> <ALOGPS_LOGS>
-5.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.973197183230865

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
71.423

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.40e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-pyrenamine

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0041793
     RDKit          3D
1-Aminopyrene
 28 31  0  0  0  0  0  0  0  0999 V2000
    3.8799    0.6154   -0.0970 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7018   -0.1730    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8189   -1.5373    0.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6782   -2.3085    0.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131   -1.7299    0.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7380   -2.4677    0.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0073   -1.9279    0.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1216   -0.5482    0.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3719    0.0226    0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4996    1.3798   -0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3699    2.1487   -0.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1190    1.5820   -0.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0418    2.3284   -0.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2940    1.7452   -0.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4398    0.3873   -0.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2815   -0.3644    0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9661    0.2218   -0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7329    0.2885   -0.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9769    1.5655    0.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8191   -1.9451    0.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7705   -3.3674    0.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6482   -3.5266    0.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9062   -2.5405    0.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2419   -0.6228    0.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5059    1.8259   -0.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4699    3.2113   -0.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0762    3.3963   -0.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1933    2.3406   -0.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 15  2  1  0
 16  5  1  0
 17  8  1  0
 17 12  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  4 21  1  0
  6 22  1  0
  7 23  1  0
  9 24  1  0
 10 25  1  0
 11 26  1  0
 13 27  1  0
 14 28  1  0
M  END

HEADER    PROTEIN                                 06-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-APR-20         0                                  
HETATM    1  C   UNK     0      10.161   0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.391  -0.564   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.391   2.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.081  -1.897   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.541  -1.897   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.081   3.437   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.231  -0.564   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.541   3.437   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.461   0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.851  -0.564   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.851   2.104   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.771  -0.564   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.771   2.104   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.231   2.104   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.081   0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.541   0.770   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       2.461   3.437   0.000  0.00  0.00           N+0
CONECT    1    2    3                                                       
CONECT    2    1   10                                                       
CONECT    3    1   11                                                       
CONECT    4    5   10                                                       
CONECT    5    4   12                                                       
CONECT    6    8   11                                                       
CONECT    7    9   12                                                       
CONECT    8    6   13                                                       
CONECT    9    7   14                                                       
CONECT   10    2    4   15                                                  
CONECT   11    3    6   15                                                  
CONECT   12    5    7   16                                                  
CONECT   13    8   14   16                                                  
CONECT   14    9   13   17                                                  
CONECT   15   10   11   16                                                  
CONECT   16   12   13   15                                                  
CONECT   17   14                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   40    0
END

COMPND    HMDB0041793
HETATM    1  N1  UNL     1       3.880   0.615  -0.097  1.00  0.00           N  
HETATM    2  C1  UNL     1       2.702  -0.173   0.002  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.819  -1.537   0.160  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.678  -2.308   0.257  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.413  -1.730   0.199  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.738  -2.468   0.292  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.007  -1.928   0.238  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.122  -0.548   0.078  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.372   0.023   0.020  1.00  0.00           C  
HETATM   10  C9  UNL     1      -3.500   1.380  -0.137  1.00  0.00           C  
HETATM   11  C10 UNL     1      -2.370   2.149  -0.234  1.00  0.00           C  
HETATM   12  C11 UNL     1      -1.119   1.582  -0.176  1.00  0.00           C  
HETATM   13  C12 UNL     1       0.042   2.328  -0.271  1.00  0.00           C  
HETATM   14  C13 UNL     1       1.294   1.745  -0.211  1.00  0.00           C  
HETATM   15  C14 UNL     1       1.440   0.387  -0.054  1.00  0.00           C  
HETATM   16  C15 UNL     1       0.281  -0.364   0.041  1.00  0.00           C  
HETATM   17  C16 UNL     1      -0.966   0.222  -0.019  1.00  0.00           C  
HETATM   18  H1  UNL     1       4.733   0.289  -0.626  1.00  0.00           H  
HETATM   19  H2  UNL     1       3.977   1.565   0.346  1.00  0.00           H  
HETATM   20  H3  UNL     1       3.819  -1.945   0.201  1.00  0.00           H  
HETATM   21  H4  UNL     1       1.770  -3.367   0.380  1.00  0.00           H  
HETATM   22  H5  UNL     1      -0.648  -3.527   0.414  1.00  0.00           H  
HETATM   23  H6  UNL     1      -2.906  -2.540   0.315  1.00  0.00           H  
HETATM   24  H7  UNL     1      -4.242  -0.623   0.101  1.00  0.00           H  
HETATM   25  H8  UNL     1      -4.506   1.826  -0.182  1.00  0.00           H  
HETATM   26  H9  UNL     1      -2.470   3.211  -0.356  1.00  0.00           H  
HETATM   27  H10 UNL     1      -0.076   3.396  -0.394  1.00  0.00           H  
HETATM   28  H11 UNL     1       2.193   2.341  -0.286  1.00  0.00           H  
CONECT    1    2   18   19
CONECT    2    3    3   15
CONECT    3    4   20
CONECT    4    5    5   21
CONECT    5    6   16
CONECT    6    7    7   22
CONECT    7    8   23
CONECT    8    9    9   17
CONECT    9   10   24
CONECT   10   11   11   25
CONECT   11   12   26
CONECT   12   13   13   17
CONECT   13   14   27
CONECT   14   15   15   28
CONECT   15   16
CONECT   16   17   17
END

HMDB0041793
     RDKit          3D
1-Aminopyrene
 28 31  0  0  0  0  0  0  0  0999 V2000
    3.8799    0.6154   -0.0970 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7018   -0.1730    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8189   -1.5373    0.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6782   -2.3085    0.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131   -1.7299    0.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7380   -2.4677    0.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0073   -1.9279    0.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1216   -0.5482    0.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3719    0.0226    0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4996    1.3798   -0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3699    2.1487   -0.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1190    1.5820   -0.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0418    2.3284   -0.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2940    1.7452   -0.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4398    0.3873   -0.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2815   -0.3644    0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9661    0.2218   -0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7329    0.2885   -0.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9769    1.5655    0.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8191   -1.9451    0.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7705   -3.3674    0.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6482   -3.5266    0.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9062   -2.5405    0.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2419   -0.6228    0.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5059    1.8259   -0.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4699    3.2113   -0.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0762    3.3963   -0.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1933    2.3406   -0.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 15  2  1  0
 16  5  1  0
 17  8  1  0
 17 12  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  4 21  1  0
  6 22  1  0
  7 23  1  0
  9 24  1  0
 10 25  1  0
 11 26  1  0
 13 27  1  0
 14 28  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-Pyrenamine	HMDB
1-Pyrenamine (acd/name 4.0)	HMDB
1-Pyrenylamine (acd/name 4.0)	HMDB
3-Aminopyrene	HMDB
Amino-pyrene	HMDB
Pyren-1-ylamine	HMDB
1-Aminopyrene	MeSH

Chemical Formula

C₁₆H₁₁N

Average Molecular Weight

217.2652

Monoisotopic Molecular Weight

217.089149357

IUPAC Name

pyren-1-amine

Traditional Name

1-pyrenamine

CAS Registry Number

1606-67-3

SMILES

NC1=C2C=CC3=CC=CC4=C3C2=C(C=C1)C=C4

InChI Identifier

InChI=1S/C16H11N/c17-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H,17H2

InChI Key

YZVWKHVRBDQPMQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrenes. Pyrenes are compounds containing a pyrene moiety, which consists four fused benzene rings, resulting in a flat aromatic system.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Pyrenes

Sub Class

Not Available

Direct Parent

Pyrenes

Alternative Parents

Substituents

Pyrene
Phenanthrene
Naphthalene
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Primary amine
Organonitrogen compound
Amine
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0041793)

Source

Endogenous

Endogenous (HMDB: HMDB0041793)

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

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

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

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

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

Equine

Horse (FooDB: FOOD00378)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	115 - 117 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	4.31	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00044 g/L	ALOGPS
logP	4.26	ALOGPS
logP	3.46	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Basic)	3.97	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	26.02 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	71.42 m³·mol⁻¹	ChemAxon
Polarizability	24.33 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	147.223	31661259
DarkChem	[M-H]-	148.692	31661259
DeepCCS	[M+H]+	157.396	30932474
DeepCCS	[M-H]-	155.038	30932474
DeepCCS	[M-2H]-	188.007	30932474
DeepCCS	[M+Na]+	163.489	30932474
AllCCS	[M+H]+	148.8	32859911
AllCCS	[M+H-H2O]+	144.6	32859911
AllCCS	[M+NH4]+	152.7	32859911
AllCCS	[M+Na]+	153.8	32859911
AllCCS	[M-H]-	154.2	32859911
AllCCS	[M+Na-2H]-	153.2	32859911
AllCCS	[M+HCOO]-	152.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	5.61 minutes	32390414
Predicted by Siyang on May 30, 2022	19.9163 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.32 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	45.1 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2224.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	743.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	260.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	480.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	509.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	736.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1036.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	72.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1556.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	613.4 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1869.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	615.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	649.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	693.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	304.4 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	29.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-Aminopyrene	NC1=C2C=CC3=CC=CC4=C3C2=C(C=C1)C=C4	3586.6	Standard polar	33892256
1-Aminopyrene	NC1=C2C=CC3=CC=CC4=C3C2=C(C=C1)C=C4	2442.9	Standard non polar	33892256
1-Aminopyrene	NC1=C2C=CC3=CC=CC4=C3C2=C(C=C1)C=C4	2667.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1-Aminopyrene,1TMS,isomer #1	C[Si](C)(C)NC1=CC=C2C=CC3=CC=CC4=CC=C1C2=C34	2597.9	Semi standard non polar	33892256
1-Aminopyrene,1TMS,isomer #1	C[Si](C)(C)NC1=CC=C2C=CC3=CC=CC4=CC=C1C2=C34	2491.0	Standard non polar	33892256
1-Aminopyrene,2TMS,isomer #1	C[Si](C)(C)N(C1=CC=C2C=CC3=CC=CC4=CC=C1C2=C34)[Si](C)(C)C	2593.5	Semi standard non polar	33892256
1-Aminopyrene,2TMS,isomer #1	C[Si](C)(C)N(C1=CC=C2C=CC3=CC=CC4=CC=C1C2=C34)[Si](C)(C)C	2601.0	Standard non polar	33892256
1-Aminopyrene,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C2C=CC3=CC=CC4=CC=C1C2=C34	2839.9	Semi standard non polar	33892256
1-Aminopyrene,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C2C=CC3=CC=CC4=CC=C1C2=C34	2684.1	Standard non polar	33892256
1-Aminopyrene,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC=C2C=CC3=CC=CC4=CC=C1C2=C34)[Si](C)(C)C(C)(C)C	2974.5	Semi standard non polar	33892256
1-Aminopyrene,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC=C2C=CC3=CC=CC4=CC=C1C2=C34)[Si](C)(C)C(C)(C)C	3013.0	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Aminopyrene GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-0090000000-ba02e65cc672cbf73040	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Aminopyrene 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 - 1-Aminopyrene 10V, Positive-QTOF	splash10-014i-0090000000-84b2b2f956b811fb41ba	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Aminopyrene 20V, Positive-QTOF	splash10-014i-0090000000-7e08c51ae8d86f8abae5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Aminopyrene 40V, Positive-QTOF	splash10-00ko-0910000000-90db82c49d627749077d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Aminopyrene 10V, Negative-QTOF	splash10-014i-0090000000-3e7ae233030c826e183e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Aminopyrene 20V, Negative-QTOF	splash10-014i-0090000000-3e7ae233030c826e183e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Aminopyrene 40V, Negative-QTOF	splash10-014i-0090000000-8c3ed7cdb665dad84ef4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Aminopyrene 10V, Negative-QTOF	splash10-014i-0090000000-ae3091eb31d1be424453	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Aminopyrene 20V, Negative-QTOF	splash10-014i-0090000000-ae3091eb31d1be424453	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Aminopyrene 40V, Negative-QTOF	splash10-014i-0290000000-55b1e16eb29c7e4ce469	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Aminopyrene 10V, Positive-QTOF	splash10-014i-0090000000-1ca9ae2957c0425045a2	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Aminopyrene 20V, Positive-QTOF	splash10-014i-0090000000-1ca9ae2957c0425045a2	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Aminopyrene 40V, Positive-QTOF	splash10-014r-0890000000-ab53dd90f2f17f05283a	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane (predicted from logP)

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

FDB111660

KNApSAcK ID

Not Available

Chemspider ID

14613

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15352

PDB ID

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

de la Ossa MA, Torre M, Garcia-Ruiz C: Determination of nitrocellulose by capillary electrophoresis with laser-induced fluorescence detection. Anal Chim Acta. 2012 Oct 1;745:149-55. doi: 10.1016/j.aca.2012.07.032. Epub 2012 Jul 27. [PubMed:22938620 ]
Jayo RG, Li J, Chen DD: Capillary electrophoresis mass spectrometry for the characterization of O-acetylated N-glycans from fish serum. Anal Chem. 2012 Oct 16;84(20):8756-62. doi: 10.1021/ac301889k. Epub 2012 Sep 26. [PubMed:22971167 ]
Hartman MC, Dcona MM: A new, highly water-soluble, fluorescent turn-on chemodosimeter for direct measurement of hydrogen sulfide in biological fluids. Analyst. 2012 Nov 7;137(21):4910-2. doi: 10.1039/c2an35870k. Epub 2012 Sep 10. [PubMed:22962656 ]
Wu X, Langan TJ, Durney BC, Holland LA: Thermally responsive phospholipid preparations for fluid steering and separation in microfluidics. Electrophoresis. 2012 Sep;33(17):2674-81. doi: 10.1002/elps.201200173. [PubMed:22965711 ]
Ovrevik J, Holme JA, Lag M, Schwarze PE, Refsnes M: Differential chemokine induction by 1-nitropyrene and 1-aminopyrene in bronchial epithelial cells: importance of the TACE/TGF-alpha/EGFR-pathway. Environ Toxicol Pharmacol. 2013 Mar;35(2):235-9. doi: 10.1016/j.etap.2012.12.011. Epub 2013 Jan 4. [PubMed:23348104 ]
Fullove TP, Johnson B, Yu H: Structure-dependent lipid peroxidation by photoirradiation of pyrene and its mono-substituted derivatives. J Environ Sci Health A Tox Hazard Subst Environ Eng. 2013;48(3):233-41. doi: 10.1080/10934529.2013.729998. [PubMed:23245298 ]
Hu HM, Yin XF, Wang XZ, Shen H: A study on the system of nonaqueous microchip electrophoresis with on-line peroxyoxalate chemiluminescence detection. J Sep Sci. 2013 Feb;36(4):713-20. doi: 10.1002/jssc.201200832. Epub 2013 Jan 22. [PubMed:23339027 ]
Vanderschaeghe D, Guttman A, Callewaert N: High-throughput profiling of the serum N-glycome on capillary electrophoresis microfluidics systems. Methods Mol Biol. 2013;919:87-96. doi: 10.1007/978-1-62703-029-8_9. [PubMed:22976093 ]

Showing metabocard for 1-Aminopyrene (HMDB0041793)

MOL for HMDB0041793 (1-Aminopyrene)

3D MOL for HMDB0041793 (1-Aminopyrene)

3D SDF for HMDB0041793 (1-Aminopyrene)

3D-SDF for HMDB0041793 (1-Aminopyrene)

PDB for HMDB0041793 (1-Aminopyrene)

3D PDB for HMDB0041793 (1-Aminopyrene)

SMILES for HMDB0041793 (1-Aminopyrene)

INCHI for HMDB0041793 (1-Aminopyrene)

Structure for HMDB0041793 (1-Aminopyrene)

3D Structure for HMDB0041793 (1-Aminopyrene)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra