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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-05-17 00:54:40 UTC

Update Date

2022-03-07 03:17:43 UTC

HMDB ID

HMDB0060337

Secondary Accession Numbers

HMDB60337

Metabolite Identification

Common Name

1,6-Dimethoxypyrene

Description

1,6-Dimethoxypyrene 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. 1,6-Dimethoxypyrene is an extremely weak basic (essentially neutral) compound (based on its pKa). 1,6-Dimethoxypyrene 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

HMDB0060337
     RDKit          3D
1,6-Dimethoxypyrene
 34 37  0  0  0  0  0  0  0  0999 V2000
    5.4195    0.1387   -0.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1458    0.7119   -0.2219 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0184   -0.0682   -0.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1604   -1.4117   -0.5329 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0102   -2.1591   -0.6125 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7453   -1.6163   -0.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3830   -2.4179   -0.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6305   -1.8457   -0.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7520   -0.4960   -0.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0163    0.0719   -0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1426   -0.7609   -0.1551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4012   -0.1699   -0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1473    1.4225    0.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0225    2.2238    0.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7635    1.6715    0.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3626    2.4543    0.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6029    1.8655    0.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7812    0.5094   -0.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6240   -0.2614   -0.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6441    0.3170   -0.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5909   -0.2813   -1.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2401    0.8394   -0.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4867   -0.7395    0.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1369   -1.9023   -0.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0987   -3.2280   -0.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2817   -3.4919   -0.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4764   -2.5138   -0.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5164    0.3358    0.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1873   -0.9425   -0.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5942    0.6240   -0.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1314    1.8428    0.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1303    3.2872    0.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3242    3.5191    0.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4728    2.4713    0.1282 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  1  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 18  3  1  0
 19  6  1  0
 20  9  1  0
 20 15  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  4 24  1  0
  5 25  1  0
  7 26  1  0
  8 27  1  0
 12 28  1  0
 12 29  1  0
 12 30  1  0
 13 31  1  0
 14 32  1  0
 16 33  1  0
 17 34  1  0
M  END


  Mrv0541 05161317542D          

 20 23  0  0  0  0            999 V2000
    4.1250    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    0.2211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    3.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  3  2  0  0  0  0
  8  4  2  0  0  0  0
  9  5  2  0  0  0  0
 10  6  2  0  0  0  0
 11  4  1  0  0  0  0
 11  5  1  0  0  0  0
 12  3  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15  9  1  0  0  0  0
 15 13  2  0  0  0  0
 16 10  1  0  0  0  0
 16 14  2  0  0  0  0
 17 11  2  0  0  0  0
 17 13  1  0  0  0  0
 18 12  2  0  0  0  0
 18 14  1  0  0  0  0
 18 17  1  0  0  0  0
 19  1  1  0  0  0  0
 19 15  1  0  0  0  0
 20  2  1  0  0  0  0
 20 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060337

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C2C=CC3=C4C(C=CC(C=C1)=C24)=C(OC)C=C3

> <INCHI_IDENTIFIER>
InChI=1S/C18H14O2/c1-19-15-9-5-11-4-8-14-16(20-2)10-6-12-3-7-13(15)17(11)18(12)14/h3-10H,1-2H3

> <INCHI_KEY>
WFKVWBRLOQDNIT-UHFFFAOYSA-N

> <FORMULA>
C18H14O2

> <MOLECULAR_WEIGHT>
262.3026

> <EXACT_MASS>
262.099379692

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
28.95705760369404

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,6-dimethoxypyrene

> <ALOGPS_LOGP>
4.79

> <JCHEM_LOGP>
3.9685849493333336

> <ALOGPS_LOGS>
-6.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.548005798845773

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
79.649

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.23e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,6-dimethoxypyrene

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0060337
     RDKit          3D
1,6-Dimethoxypyrene
 34 37  0  0  0  0  0  0  0  0999 V2000
    5.4195    0.1387   -0.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1458    0.7119   -0.2219 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0184   -0.0682   -0.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1604   -1.4117   -0.5329 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0102   -2.1591   -0.6125 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7453   -1.6163   -0.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3830   -2.4179   -0.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6305   -1.8457   -0.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7520   -0.4960   -0.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0163    0.0719   -0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1426   -0.7609   -0.1551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4012   -0.1699   -0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1473    1.4225    0.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0225    2.2238    0.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7635    1.6715    0.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3626    2.4543    0.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6029    1.8655    0.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7812    0.5094   -0.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6240   -0.2614   -0.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6441    0.3170   -0.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5909   -0.2813   -1.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2401    0.8394   -0.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4867   -0.7395    0.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1369   -1.9023   -0.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0987   -3.2280   -0.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2817   -3.4919   -0.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4764   -2.5138   -0.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5164    0.3358    0.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1873   -0.9425   -0.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5942    0.6240   -0.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1314    1.8428    0.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1303    3.2872    0.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3242    3.5191    0.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4728    2.4713    0.1282 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  1  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 18  3  1  0
 19  6  1  0
 20  9  1  0
 20 15  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  4 24  1  0
  5 25  1  0
  7 26  1  0
  8 27  1  0
 12 28  1  0
 12 29  1  0
 12 30  1  0
 13 31  1  0
 14 32  1  0
 16 33  1  0
 17 34  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       7.700   0.413   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.080   5.747   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.540   0.413   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.080   5.747   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.390   4.414   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.770   1.746   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.080   0.413   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.540   5.747   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.160   3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.540   3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.850   4.414   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.770   1.746   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.850   1.746   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.770   4.414   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.390   1.746   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.770   4.414   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.080   3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.540   3.080   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.160   0.413   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -1.540   5.747   0.000  0.00  0.00           O+0
CONECT    1   19                                                            
CONECT    2   20                                                            
CONECT    3    7   12                                                       
CONECT    4    8   11                                                       
CONECT    5    9   11                                                       
CONECT    6   10   12                                                       
CONECT    7    3   13                                                       
CONECT    8    4   14                                                       
CONECT    9    5   15                                                       
CONECT   10    6   16                                                       
CONECT   11    4    5   17                                                  
CONECT   12    3    6   18                                                  
CONECT   13    7   15   17                                                  
CONECT   14    8   16   18                                                  
CONECT   15    9   13   19                                                  
CONECT   16   10   14   20                                                  
CONECT   17   11   13   18                                                  
CONECT   18   12   14   17                                                  
CONECT   19    1   15                                                       
CONECT   20    2   16                                                       
MASTER        0    0    0    0    0    0    0    0   20    0   46    0
END

COMPND    HMDB0060337
HETATM    1  C1  UNL     1       5.419   0.139  -0.363  1.00  0.00           C  
HETATM    2  O1  UNL     1       4.146   0.712  -0.222  1.00  0.00           O  
HETATM    3  C2  UNL     1       3.018  -0.068  -0.308  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.160  -1.412  -0.533  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.010  -2.159  -0.612  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.745  -1.616  -0.477  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.383  -2.418  -0.566  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.630  -1.846  -0.426  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.752  -0.496  -0.201  1.00  0.00           C  
HETATM   10  C9  UNL     1      -3.016   0.072  -0.061  1.00  0.00           C  
HETATM   11  O2  UNL     1      -4.143  -0.761  -0.155  1.00  0.00           O  
HETATM   12  C10 UNL     1      -5.401  -0.170  -0.012  1.00  0.00           C  
HETATM   13  C11 UNL     1      -3.147   1.422   0.165  1.00  0.00           C  
HETATM   14  C12 UNL     1      -2.023   2.224   0.255  1.00  0.00           C  
HETATM   15  C13 UNL     1      -0.763   1.671   0.118  1.00  0.00           C  
HETATM   16  C14 UNL     1       0.363   2.454   0.204  1.00  0.00           C  
HETATM   17  C15 UNL     1       1.603   1.866   0.061  1.00  0.00           C  
HETATM   18  C16 UNL     1       1.781   0.509  -0.167  1.00  0.00           C  
HETATM   19  C17 UNL     1       0.624  -0.261  -0.250  1.00  0.00           C  
HETATM   20  C18 UNL     1      -0.644   0.317  -0.109  1.00  0.00           C  
HETATM   21  H1  UNL     1       5.591  -0.281  -1.388  1.00  0.00           H  
HETATM   22  H2  UNL     1       6.240   0.839  -0.179  1.00  0.00           H  
HETATM   23  H3  UNL     1       5.487  -0.739   0.344  1.00  0.00           H  
HETATM   24  H4  UNL     1       4.137  -1.902  -0.649  1.00  0.00           H  
HETATM   25  H5  UNL     1       2.099  -3.228  -0.791  1.00  0.00           H  
HETATM   26  H6  UNL     1      -0.282  -3.492  -0.745  1.00  0.00           H  
HETATM   27  H7  UNL     1      -2.476  -2.514  -0.504  1.00  0.00           H  
HETATM   28  H8  UNL     1      -5.516   0.336   0.983  1.00  0.00           H  
HETATM   29  H9  UNL     1      -6.187  -0.942  -0.143  1.00  0.00           H  
HETATM   30  H10 UNL     1      -5.594   0.624  -0.778  1.00  0.00           H  
HETATM   31  H11 UNL     1      -4.131   1.843   0.271  1.00  0.00           H  
HETATM   32  H12 UNL     1      -2.130   3.287   0.433  1.00  0.00           H  
HETATM   33  H13 UNL     1       0.324   3.519   0.380  1.00  0.00           H  
HETATM   34  H14 UNL     1       2.473   2.471   0.128  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3
CONECT    3    4    4   18
CONECT    4    5   24
CONECT    5    6    6   25
CONECT    6    7   19
CONECT    7    8    8   26
CONECT    8    9   27
CONECT    9   10   10   20
CONECT   10   11   13
CONECT   11   12
CONECT   12   28   29   30
CONECT   13   14   14   31
CONECT   14   15   32
CONECT   15   16   16   20
CONECT   16   17   33
CONECT   17   18   18   34
CONECT   18   19
CONECT   19   20   20
END

HMDB0060337
     RDKit          3D
1,6-Dimethoxypyrene
 34 37  0  0  0  0  0  0  0  0999 V2000
    5.4195    0.1387   -0.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1458    0.7119   -0.2219 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0184   -0.0682   -0.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1604   -1.4117   -0.5329 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0102   -2.1591   -0.6125 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7453   -1.6163   -0.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3830   -2.4179   -0.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6305   -1.8457   -0.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7520   -0.4960   -0.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0163    0.0719   -0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1426   -0.7609   -0.1551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4012   -0.1699   -0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1473    1.4225    0.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0225    2.2238    0.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7635    1.6715    0.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3626    2.4543    0.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6029    1.8655    0.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7812    0.5094   -0.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6240   -0.2614   -0.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6441    0.3170   -0.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5909   -0.2813   -1.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2401    0.8394   -0.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4867   -0.7395    0.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1369   -1.9023   -0.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0987   -3.2280   -0.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2817   -3.4919   -0.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4764   -2.5138   -0.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5164    0.3358    0.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1873   -0.9425   -0.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5942    0.6240   -0.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1314    1.8428    0.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1303    3.2872    0.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3242    3.5191    0.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4728    2.4713    0.1282 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  1  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 18  3  1  0
 19  6  1  0
 20  9  1  0
 20 15  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  4 24  1  0
  5 25  1  0
  7 26  1  0
  8 27  1  0
 12 28  1  0
 12 29  1  0
 12 30  1  0
 13 31  1  0
 14 32  1  0
 16 33  1  0
 17 34  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₈H₁₄O₂

Average Molecular Weight

262.3026

Monoisotopic Molecular Weight

262.099379692

IUPAC Name

1,6-dimethoxypyrene

Traditional Name

1,6-dimethoxypyrene

CAS Registry Number

Not Available

SMILES

COC1=C2C=CC3=C4C(C=CC(C=C1)=C24)=C(OC)C=C3

InChI Identifier

InChI=1S/C18H14O2/c1-19-15-9-5-11-4-8-14-16(20-2)10-6-12-3-7-13(15)17(11)18(12)14/h3-10H,1-2H3

InChI Key

WFKVWBRLOQDNIT-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:81611 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0060337)

Source

Exogenous

Exogenous (HMDB: HMDB0060337)

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	7.2e-05 g/L	ALOGPS
logP	4.79	ALOGPS
logP	3.97	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	18.46 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	79.65 m³·mol⁻¹	ChemAxon
Polarizability	28.96 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]+	161.611	31661259
DarkChem	[M-H]-	164.083	31661259
DeepCCS	[M-2H]-	206.52	30932474
DeepCCS	[M+Na]+	181.747	30932474
AllCCS	[M+H]+	159.9	32859911
AllCCS	[M+H-H2O]+	156.0	32859911
AllCCS	[M+NH4]+	163.5	32859911
AllCCS	[M+Na]+	164.5	32859911
AllCCS	[M-H]-	167.1	32859911
AllCCS	[M+Na-2H]-	166.1	32859911
AllCCS	[M+HCOO]-	165.0	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 √ó 2.1 mm; 1.7 Œºmparticle diameter). Predicted by Afia on May 17, 2022.	7.1 minutes	32390414
Predicted by Siyang on May 30, 2022	18.0573 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.89 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2516.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	578.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	254.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	323.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	406.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	804.9 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	853.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	89.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1311.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	765.4 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	1946.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	496.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	559.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	572.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	483.0 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	14.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,6-Dimethoxypyrene	COC1=C2C=CC3=C4C(C=CC(C=C1)=C24)=C(OC)C=C3	3693.9	Standard polar	33892256
1,6-Dimethoxypyrene	COC1=C2C=CC3=C4C(C=CC(C=C1)=C24)=C(OC)C=C3	2533.6	Standard non polar	33892256
1,6-Dimethoxypyrene	COC1=C2C=CC3=C4C(C=CC(C=C1)=C24)=C(OC)C=C3	2762.7	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 - 1,6-Dimethoxypyrene GC-MS (Non-derivatized) - 70eV, Positive	splash10-03di-0090000000-47ae6747deb63b510fc1	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,6-Dimethoxypyrene 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 - 1,6-Dimethoxypyrene 10V, Positive-QTOF	splash10-03di-0090000000-e52c6d67354cdb88f4dd	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,6-Dimethoxypyrene 20V, Positive-QTOF	splash10-03di-0090000000-a81a3e9afcce3a220eb2	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,6-Dimethoxypyrene 40V, Positive-QTOF	splash10-001i-0390000000-36e4217346fa03759359	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,6-Dimethoxypyrene 10V, Negative-QTOF	splash10-03di-0090000000-9bda9be24f624eb1b7ac	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,6-Dimethoxypyrene 20V, Negative-QTOF	splash10-03di-0090000000-14b757c987531ec4cef9	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,6-Dimethoxypyrene 40V, Negative-QTOF	splash10-01q9-1090000000-852f17ffcb89afed89cf	2017-10-06	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

C18260

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9543291

PDB ID

Not Available

ChEBI ID

81611

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-Hydroxy-6-methoxypyrene + CH3-R → 1,6-Dimethoxypyrene + R	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-Hydroxy-6-methoxypyrene + CH3-R → 1,6-Dimethoxypyrene + R	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-Hydroxy-6-methoxypyrene + CH3-R → 1,6-Dimethoxypyrene + R	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-Hydroxy-6-methoxypyrene + CH3-R → 1,6-Dimethoxypyrene + R	details

Showing metabocard for 1,6-Dimethoxypyrene (HMDB0060337)

MOL for HMDB0060337 (1,6-Dimethoxypyrene)

3D MOL for HMDB0060337 (1,6-Dimethoxypyrene)

3D SDF for HMDB0060337 (1,6-Dimethoxypyrene)

3D-SDF for HMDB0060337 (1,6-Dimethoxypyrene)

PDB for HMDB0060337 (1,6-Dimethoxypyrene)

3D PDB for HMDB0060337 (1,6-Dimethoxypyrene)

SMILES for HMDB0060337 (1,6-Dimethoxypyrene)

INCHI for HMDB0060337 (1,6-Dimethoxypyrene)

Structure for HMDB0060337 (1,6-Dimethoxypyrene)

3D Structure for HMDB0060337 (1,6-Dimethoxypyrene)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions

Reactions

Reactions

Reactions