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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-05-17 00:53:42 UTC

Update Date

2022-03-07 03:17:43 UTC

HMDB ID

HMDB0060324

Secondary Accession Numbers

HMDB60324

Metabolite Identification

Common Name

1-Methoxypyrene

Description

1-Methoxypyrene 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-Methoxypyrene is an extremely weak basic (essentially neutral) compound (based on its pKa). 1-Methoxypyrene exists in all living organisms, ranging from bacteria to humans. These are compounds containing a pyrene moiety, which consists four fused benzene rings, resulting in a flat aromatic system.

Structure

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

HMDB0060324
     RDKit          3D
1-Methoxypyrene
 30 33  0  0  0  0  0  0  0  0999 V2000
    4.5810    0.6002   -0.4293 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    1.0259   -0.4328 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2205    0.1111   -0.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5254   -1.2065    0.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4840   -2.0478    0.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1654   -1.5991    0.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8535   -2.4826    0.5996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1598   -2.0737    0.5969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4524   -0.7542    0.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7668   -0.3101    0.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0472    1.0133    0.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0023    1.8765   -0.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6731    1.4696   -0.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6481    2.3525   -0.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6563    1.9191   -0.4572 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9320    0.5968   -0.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1015   -0.2684    0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4322    0.1338    0.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2682    1.3646   -0.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9354    0.3048    0.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6266   -0.2793   -1.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5688   -1.5138    0.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6889   -3.0881    0.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5750   -3.5061    0.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9426   -2.7895    0.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5660   -1.0354    0.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0861    1.3402    0.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1915    2.9116   -0.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8856    3.3670   -0.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4992    2.5676   -0.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 16  3  1  0
 17  6  1  0
 18  9  1  0
 18 13  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  4 22  1  0
  5 23  1  0
  7 24  1  0
  8 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 14 29  1  0
 15 30  1  0
M  END


  Mrv0541 05161317532D          

 18 21  0  0  0  0            999 V2000
    0.4934    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  9  7  2  0  0  0  0
 10  8  2  0  0  0  0
 11  3  1  0  0  0  0
 11  5  1  0  0  0  0
 12  4  2  0  0  0  0
 12  7  1  0  0  0  0
 13  6  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 15 14  2  0  0  0  0
 16 11  2  0  0  0  0
 16 12  1  0  0  0  0
 17 13  2  0  0  0  0
 17 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18  1  1  0  0  0  0
 18 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060324

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C2C=CC3=CC=CC4=C3C2=C(C=C1)C=C4

> <INCHI_IDENTIFIER>
InChI=1S/C17H12O/c1-18-15-10-8-13-6-5-11-3-2-4-12-7-9-14(15)17(13)16(11)12/h2-10H,1H3

> <INCHI_KEY>
CPPFVJLHDNOVTN-UHFFFAOYSA-N

> <FORMULA>
C17H12O

> <MOLECULAR_WEIGHT>
232.2766

> <EXACT_MASS>
232.088815006

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
25.882140799969328

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-methoxypyrene

> <ALOGPS_LOGP>
5.17

> <JCHEM_LOGP>
4.126256215

> <ALOGPS_LOGS>
-6.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.849031450420543

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
73.1858

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.60e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-methoxypyrene

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0060324
     RDKit          3D
1-Methoxypyrene
 30 33  0  0  0  0  0  0  0  0999 V2000
    4.5810    0.6002   -0.4293 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    1.0259   -0.4328 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2205    0.1111   -0.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5254   -1.2065    0.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4840   -2.0478    0.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1654   -1.5991    0.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8535   -2.4826    0.5996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1598   -2.0737    0.5969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4524   -0.7542    0.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7668   -0.3101    0.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0472    1.0133    0.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0023    1.8765   -0.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6731    1.4696   -0.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6481    2.3525   -0.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6563    1.9191   -0.4572 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9320    0.5968   -0.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1015   -0.2684    0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4322    0.1338    0.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2682    1.3646   -0.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9354    0.3048    0.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6266   -0.2793   -1.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5688   -1.5138    0.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6889   -3.0881    0.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5750   -3.5061    0.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9426   -2.7895    0.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5660   -1.0354    0.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0861    1.3402    0.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1915    2.9116   -0.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8856    3.3670   -0.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4992    2.5676   -0.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 16  3  1  0
 17  6  1  0
 18  9  1  0
 18 13  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  4 22  1  0
  5 23  1  0
  7 24  1  0
  8 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 14 29  1  0
 15 30  1  0
M  END

HEADER    PROTEIN                                 16-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-MAY-13         0                                  
HETATM    1  C   UNK     0       0.921   3.437   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.161   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.391  -0.564   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.391   2.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.081  -1.897   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.541  -1.897   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.081   3.437   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.231  -0.564   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.541   3.437   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.461   0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.851  -0.564   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.851   2.104   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.771  -0.564   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.771   2.104   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.231   2.104   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.081   0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.541   0.770   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.461   3.437   0.000  0.00  0.00           O+0
CONECT    1   18                                                            
CONECT    2    3    4                                                       
CONECT    3    2   11                                                       
CONECT    4    2   12                                                       
CONECT    5    6   11                                                       
CONECT    6    5   13                                                       
CONECT    7    9   12                                                       
CONECT    8   10   13                                                       
CONECT    9    7   14                                                       
CONECT   10    8   15                                                       
CONECT   11    3    5   16                                                  
CONECT   12    4    7   16                                                  
CONECT   13    6    8   17                                                  
CONECT   14    9   15   17                                                  
CONECT   15   10   14   18                                                  
CONECT   16   11   12   17                                                  
CONECT   17   13   14   16                                                  
CONECT   18    1   15                                                       
MASTER        0    0    0    0    0    0    0    0   18    0   42    0
END

COMPND    HMDB0060324
HETATM    1  C1  UNL     1       4.581   0.600  -0.429  1.00  0.00           C  
HETATM    2  O1  UNL     1       3.232   1.026  -0.433  1.00  0.00           O  
HETATM    3  C2  UNL     1       2.221   0.111  -0.167  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.525  -1.207   0.099  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.484  -2.048   0.351  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.165  -1.599   0.340  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.854  -2.483   0.600  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.160  -2.074   0.597  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.452  -0.754   0.329  1.00  0.00           C  
HETATM   10  C9  UNL     1      -3.767  -0.310   0.319  1.00  0.00           C  
HETATM   11  C10 UNL     1      -4.047   1.013   0.050  1.00  0.00           C  
HETATM   12  C11 UNL     1      -3.002   1.876  -0.207  1.00  0.00           C  
HETATM   13  C12 UNL     1      -1.673   1.470  -0.206  1.00  0.00           C  
HETATM   14  C13 UNL     1      -0.648   2.353  -0.465  1.00  0.00           C  
HETATM   15  C14 UNL     1       0.656   1.919  -0.457  1.00  0.00           C  
HETATM   16  C15 UNL     1       0.932   0.597  -0.188  1.00  0.00           C  
HETATM   17  C16 UNL     1      -0.102  -0.268   0.068  1.00  0.00           C  
HETATM   18  C17 UNL     1      -1.432   0.134   0.069  1.00  0.00           C  
HETATM   19  H1  UNL     1       5.268   1.365  -0.816  1.00  0.00           H  
HETATM   20  H2  UNL     1       4.935   0.305   0.576  1.00  0.00           H  
HETATM   21  H3  UNL     1       4.627  -0.279  -1.134  1.00  0.00           H  
HETATM   22  H4  UNL     1       3.569  -1.514   0.097  1.00  0.00           H  
HETATM   23  H5  UNL     1       1.689  -3.088   0.564  1.00  0.00           H  
HETATM   24  H6  UNL     1      -0.575  -3.506   0.804  1.00  0.00           H  
HETATM   25  H7  UNL     1      -2.943  -2.789   0.804  1.00  0.00           H  
HETATM   26  H8  UNL     1      -4.566  -1.035   0.530  1.00  0.00           H  
HETATM   27  H9  UNL     1      -5.086   1.340   0.047  1.00  0.00           H  
HETATM   28  H10 UNL     1      -3.191   2.912  -0.419  1.00  0.00           H  
HETATM   29  H11 UNL     1      -0.886   3.367  -0.670  1.00  0.00           H  
HETATM   30  H12 UNL     1       1.499   2.568  -0.654  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3
CONECT    3    4    4   16
CONECT    4    5   22
CONECT    5    6    6   23
CONECT    6    7   17
CONECT    7    8    8   24
CONECT    8    9   25
CONECT    9   10   10   18
CONECT   10   11   26
CONECT   11   12   12   27
CONECT   12   13   28
CONECT   13   14   14   18
CONECT   14   15   29
CONECT   15   16   16   30
CONECT   16   17
CONECT   17   18   18
END

HMDB0060324
     RDKit          3D
1-Methoxypyrene
 30 33  0  0  0  0  0  0  0  0999 V2000
    4.5810    0.6002   -0.4293 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    1.0259   -0.4328 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2205    0.1111   -0.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5254   -1.2065    0.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4840   -2.0478    0.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1654   -1.5991    0.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8535   -2.4826    0.5996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1598   -2.0737    0.5969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4524   -0.7542    0.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7668   -0.3101    0.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0472    1.0133    0.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0023    1.8765   -0.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6731    1.4696   -0.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6481    2.3525   -0.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6563    1.9191   -0.4572 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9320    0.5968   -0.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1015   -0.2684    0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4322    0.1338    0.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2682    1.3646   -0.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9354    0.3048    0.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6266   -0.2793   -1.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5688   -1.5138    0.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6889   -3.0881    0.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5750   -3.5061    0.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9426   -2.7895    0.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5660   -1.0354    0.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0861    1.3402    0.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1915    2.9116   -0.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8856    3.3670   -0.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4992    2.5676   -0.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 16  3  1  0
 17  6  1  0
 18  9  1  0
 18 13  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  4 22  1  0
  5 23  1  0
  7 24  1  0
  8 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 14 29  1  0
 15 30  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₇H₁₂O

Average Molecular Weight

232.2766

Monoisotopic Molecular Weight

232.088815006

IUPAC Name

1-methoxypyrene

Traditional Name

1-methoxypyrene

CAS Registry Number

Not Available

SMILES

COC1=C2C=CC3=CC=CC4=C3C2=C(C=C1)C=C4

InChI Identifier

InChI=1S/C17H12O/c1-18-15-10-8-13-6-5-11-3-2-4-12-7-9-14(15)17(13)16(11)12/h2-10H,1H3

InChI Key

CPPFVJLHDNOVTN-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
Anisole
Alkyl aryl ether
Ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

pyrenes (CHEBI:81610 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0060324)

Source

Exogenous

Exogenous (HMDB: HMDB0060324)

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
Water Solubility	3.6e-05 g/L	ALOGPS
logP	5.17	ALOGPS
logP	4.13	ChemAxon
logS	-6.8	ALOGPS
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	9.23 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	73.19 m³·mol⁻¹	ChemAxon
Polarizability	25.88 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]+	154.013	31661259
DarkChem	[M-H]-	154.956	31661259
DeepCCS	[M+H]+	161.639	30932474
DeepCCS	[M-H]-	159.281	30932474
DeepCCS	[M-2H]-	192.167	30932474
DeepCCS	[M+Na]+	167.732	30932474
AllCCS	[M+H]+	151.7	32859911
AllCCS	[M+H-H2O]+	147.5	32859911
AllCCS	[M+NH4]+	155.5	32859911
AllCCS	[M+Na]+	156.6	32859911
AllCCS	[M-H]-	158.3	32859911
AllCCS	[M+Na-2H]-	157.2	32859911
AllCCS	[M+HCOO]-	156.1	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.	8.12 minutes	32390414
Predicted by Siyang on May 30, 2022	20.25 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.67 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2595.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	726.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	298.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	441.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	488.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	893.7 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	1061.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	92.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1525.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	837.3 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	2172.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	574.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	642.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	710.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	522.7 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	26.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-Methoxypyrene	COC1=C2C=CC3=CC=CC4=C3C2=C(C=C1)C=C4	3339.8	Standard polar	33892256
1-Methoxypyrene	COC1=C2C=CC3=CC=CC4=C3C2=C(C=C1)C=C4	2311.9	Standard non polar	33892256
1-Methoxypyrene	COC1=C2C=CC3=CC=CC4=C3C2=C(C=C1)C=C4	2424.3	Semi 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-Methoxypyrene GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-0190000000-32c05d1d0dacff5dcdd0	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Methoxypyrene GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Methoxypyrene 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-Methoxypyrene 10V, Positive-QTOF	splash10-001i-0090000000-1630b27a4b05436f02e6	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methoxypyrene 20V, Positive-QTOF	splash10-001i-0090000000-8bb6ea8ca36d4276f6e0	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methoxypyrene 40V, Positive-QTOF	splash10-0fbi-0960000000-3f817c113a20e9558cd8	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methoxypyrene 10V, Negative-QTOF	splash10-001i-0090000000-b57038fcd1af4f2efcd5	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methoxypyrene 20V, Negative-QTOF	splash10-001i-0090000000-c50e5cc28de573ca2d55	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methoxypyrene 40V, Negative-QTOF	splash10-0ue9-0090000000-55543fc805076c25d9d1	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methoxypyrene 10V, Positive-QTOF	splash10-001i-0090000000-3a1cf31fdf5121a6cb5e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methoxypyrene 20V, Positive-QTOF	splash10-001i-0090000000-3a1cf31fdf5121a6cb5e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methoxypyrene 40V, Positive-QTOF	splash10-0ue9-0090000000-6149d1540203dc71db48	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methoxypyrene 10V, Negative-QTOF	splash10-001i-0090000000-20310c8d99d5092dcc83	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methoxypyrene 20V, Negative-QTOF	splash10-001i-0090000000-20310c8d99d5092dcc83	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methoxypyrene 40V, Negative-QTOF	splash10-0udi-0290000000-e72e00c5c86781fd9925	2021-10-12	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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C18259

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

160236

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

Magrane M: UniProt Knowledgebase: a hub of integrated protein data. Database (Oxford). 2011 Mar 29;2011:bar009. doi: 10.1093/database/bar009. Print 2011. [PubMed:21447597 ]

Enzymes

Enzyme Details

1. HemK methyltransferase family member 1

General function:: Not Available
Specific function:: N5-glutamine methyltransferase responsible for the methylation of the GGQ triplet of the mitochondrial translation release factor MTRF1L.
Gene Name:: HEMK1
Uniprot ID:: Q9Y5R4
Molecular weight:: Not Available

Reactions

1-Hydroxypyrene + S-Adenosylmethionine → 1-Methoxypyrene + S-Adenosylhomocysteine	details

Enzyme Details

2. Methyltransferase-like protein 2B

General function:: Not Available
Specific function:: Probable methyltransferase (By similarity).
Gene Name:: METTL2B
Uniprot ID:: Q6P1Q9
Molecular weight:: Not Available

Reactions

1-Hydroxypyrene + S-Adenosylmethionine → 1-Methoxypyrene + S-Adenosylhomocysteine	details

Enzyme Details

3. Methyltransferase-like protein 6

General function:: Not Available
Specific function:: Probable methyltransferase (By similarity).
Gene Name:: METTL6
Uniprot ID:: Q8TCB7
Molecular weight:: Not Available

Reactions

1-Hydroxypyrene + S-Adenosylmethionine → 1-Methoxypyrene + S-Adenosylhomocysteine	details

Enzyme Details

4. Uncharacterized methyltransferase WBSCR22

General function:: Not Available
Specific function:: Methyltransferase that may act on DNA.
Gene Name:: WBSCR22
Uniprot ID:: O43709
Molecular weight:: Not Available

Reactions

1-Hydroxypyrene + S-Adenosylmethionine → 1-Methoxypyrene + S-Adenosylhomocysteine	details

Showing metabocard for 1-Methoxypyrene (HMDB0060324)

MOL for HMDB0060324 (1-Methoxypyrene)

3D MOL for HMDB0060324 (1-Methoxypyrene)

3D SDF for HMDB0060324 (1-Methoxypyrene)

3D-SDF for HMDB0060324 (1-Methoxypyrene)

PDB for HMDB0060324 (1-Methoxypyrene)

3D PDB for HMDB0060324 (1-Methoxypyrene)

SMILES for HMDB0060324 (1-Methoxypyrene)

INCHI for HMDB0060324 (1-Methoxypyrene)

Structure for HMDB0060324 (1-Methoxypyrene)

3D Structure for HMDB0060324 (1-Methoxypyrene)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions

Reactions

Reactions

Reactions