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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:12:40 UTC

Update Date

2021-09-26 22:51:27 UTC

HMDB ID

HMDB0244008

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1-Pyrenyldiazomethane

Description

1-Pyrenyldiazomethane, also known as 1-diazomethylpyrene or PDAM, 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. Based on a literature review a significant number of articles have been published on 1-Pyrenyldiazomethane. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-pyrenyldiazomethane is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-Pyrenyldiazomethane 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

HMDB0244008
     RDKit          3D
1-Pyrenyldiazomethane
 29 32  0  0  0  0  0  0  0  0999 V2000
    4.7990    2.0805    0.8504 N   0  0  0  0  0  2  0  0  0  0  0  0
    4.0933    1.1757    0.2978 N   0  0  0  0  0  4  0  0  0  0  0  0
    3.8122    0.0162   -0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4951   -0.5160   -0.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3878   -1.8894   -0.4842 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1883   -2.5272   -0.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0290   -1.8071   -0.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2195   -2.4011   -0.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3942   -1.7052   -0.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3569   -0.3555   -0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5445    0.3214    0.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5073    1.6666    0.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2692    2.2826    0.5292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0994    1.5788    0.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1239    2.1905    0.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3216    1.4999    0.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3164    0.1566    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0623   -0.4587   -0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1146    0.2333    0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6871   -0.6459   -0.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3232   -2.4559   -0.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1839   -3.5781   -0.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2185   -3.4594   -0.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3610   -2.1718   -0.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5260   -0.1231    0.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3985    2.2513    0.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1988    3.3412    0.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1597    3.2563    0.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2257    2.0437    0.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
 17 18  1  0
 18 19  2  0
 17  4  1  0
 18  7  1  0
 19 10  1  0
 19 14  1  0
  3 20  1  0
  5 21  1  0
  6 22  1  0
  8 23  1  0
  9 24  1  0
 11 25  1  0
 12 26  1  0
 13 27  1  0
 15 28  1  0
 16 29  1  0
M  CHG  2   1  -1   2   1
M  END

  Mrv1652309102123122D          

 19 22  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    1.1270    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
    3.7934    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
    5.0309   -0.3020    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
    2.5559   -0.3020    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
    1.3184    0.4125    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
    2.5559    1.1270    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
    2.9684    1.8414    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
    1.3184   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -1.7309    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.4454    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
  4 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
  3 16  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  2  0  0  0  0
M  CHG  2  18   1  19  -1
M  END
> <DATABASE_ID>
HMDB0244008

> <DATABASE_NAME>
hmdb

> <SMILES>
[N-]=[N+]=CC1=C2C=CC3=CC=CC4=C3C2=C(C=C1)C=C4

> <INCHI_IDENTIFIER>
InChI=1S/C17H10N2/c18-19-10-14-7-6-13-5-4-11-2-1-3-12-8-9-15(14)17(13)16(11)12/h1-10H

> <INCHI_KEY>
PEIBAWRLFPGPAT-UHFFFAOYSA-N

> <FORMULA>
C17H10N2

> <MOLECULAR_WEIGHT>
242.281

> <EXACT_MASS>
242.08439833

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
26.472496603602895

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(diazomethyl)pyrene

> <ALOGPS_LOGP>
4.00

> <JCHEM_LOGP>
2.488089193124054

> <ALOGPS_LOGS>
-4.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.256810842127782

> <JCHEM_PKA_STRONGEST_BASIC>
-8.037339226871122

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
76.00660000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.77e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(diazomethyl)pyrene

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0244008
     RDKit          3D
1-Pyrenyldiazomethane
 29 32  0  0  0  0  0  0  0  0999 V2000
    4.7990    2.0805    0.8504 N   0  0  0  0  0  2  0  0  0  0  0  0
    4.0933    1.1757    0.2978 N   0  0  0  0  0  4  0  0  0  0  0  0
    3.8122    0.0162   -0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4951   -0.5160   -0.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3878   -1.8894   -0.4842 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1883   -2.5272   -0.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0290   -1.8071   -0.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2195   -2.4011   -0.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3942   -1.7052   -0.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3569   -0.3555   -0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5445    0.3214    0.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5073    1.6666    0.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2692    2.2826    0.5292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0994    1.5788    0.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1239    2.1905    0.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3216    1.4999    0.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3164    0.1566    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0623   -0.4587   -0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1146    0.2333    0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6871   -0.6459   -0.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3232   -2.4559   -0.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1839   -3.5781   -0.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2185   -3.4594   -0.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3610   -2.1718   -0.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5260   -0.1231    0.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3985    2.2513    0.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1988    3.3412    0.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1597    3.2563    0.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2257    2.0437    0.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
 17 18  1  0
 18 19  2  0
 17  4  1  0
 18  7  1  0
 19 10  1  0
 19 14  1  0
  3 20  1  0
  5 21  1  0
  6 22  1  0
  8 23  1  0
  9 24  1  0
 11 25  1  0
 12 26  1  0
 13 27  1  0
 15 28  1  0
 16 29  1  0
M  CHG  2   1  -1   2   1
M  END

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         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   2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.851   2.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.081   0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.851  -0.564   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.391  -0.564   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.081  -1.897   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.541  -1.897   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.771  -0.564   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.231  -0.564   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.461   0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.231   2.104   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       5.541   0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.541   3.437   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.081   3.437   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.461  -1.897   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       3.231  -3.231   0.000  0.00  0.00           N+1
HETATM   19  N   UNK     0       4.001  -4.565   0.000  0.00  0.00           N-1
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   16                                                  
CONECT    4    3    5   14                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11   17                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13    9    4                                                  
CONECT   15   13   16                                                       
CONECT   16   15    3                                                       
CONECT   17   10   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   44    0
END

COMPND    HMDB0244008
HETATM    1  N1  UNL     1       4.799   2.080   0.850  1.00  0.00           N1-
HETATM    2  N2  UNL     1       4.093   1.176   0.298  1.00  0.00           N1+
HETATM    3  C1  UNL     1       3.812   0.016  -0.032  1.00  0.00           C  
HETATM    4  C2  UNL     1       2.495  -0.516  -0.170  1.00  0.00           C  
HETATM    5  C3  UNL     1       2.388  -1.889  -0.484  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.188  -2.527  -0.613  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.029  -1.807  -0.431  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.220  -2.401  -0.550  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.394  -1.705  -0.374  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.357  -0.355  -0.065  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.544   0.321   0.102  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.507   1.667   0.406  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.269   2.283   0.529  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.099   1.579   0.356  1.00  0.00           C  
HETATM   15  C13 UNL     1       0.124   2.191   0.476  1.00  0.00           C  
HETATM   16  C14 UNL     1       1.322   1.500   0.304  1.00  0.00           C  
HETATM   17  C15 UNL     1       1.316   0.157   0.001  1.00  0.00           C  
HETATM   18  C16 UNL     1       0.062  -0.459  -0.122  1.00  0.00           C  
HETATM   19  C17 UNL     1      -1.115   0.233   0.052  1.00  0.00           C  
HETATM   20  H1  UNL     1       4.687  -0.646  -0.239  1.00  0.00           H  
HETATM   21  H2  UNL     1       3.323  -2.456  -0.628  1.00  0.00           H  
HETATM   22  H3  UNL     1       1.184  -3.578  -0.855  1.00  0.00           H  
HETATM   23  H4  UNL     1      -1.218  -3.459  -0.792  1.00  0.00           H  
HETATM   24  H5  UNL     1      -3.361  -2.172  -0.467  1.00  0.00           H  
HETATM   25  H6  UNL     1      -4.526  -0.123   0.014  1.00  0.00           H  
HETATM   26  H7  UNL     1      -4.398   2.251   0.549  1.00  0.00           H  
HETATM   27  H8  UNL     1      -2.199   3.341   0.767  1.00  0.00           H  
HETATM   28  H9  UNL     1       0.160   3.256   0.716  1.00  0.00           H  
HETATM   29  H10 UNL     1       2.226   2.044   0.403  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    3
CONECT    3    4   20
CONECT    4    5    5   17
CONECT    5    6   21
CONECT    6    7    7   22
CONECT    7    8   18
CONECT    8    9    9   23
CONECT    9   10   24
CONECT   10   11   11   19
CONECT   11   12   25
CONECT   12   13   13   26
CONECT   13   14   27
CONECT   14   15   15   19
CONECT   15   16   28
CONECT   16   17   17   29
CONECT   17   18
CONECT   18   19   19
END

HMDB0244008
     RDKit          3D
1-Pyrenyldiazomethane
 29 32  0  0  0  0  0  0  0  0999 V2000
    4.7990    2.0805    0.8504 N   0  0  0  0  0  2  0  0  0  0  0  0
    4.0933    1.1757    0.2978 N   0  0  0  0  0  4  0  0  0  0  0  0
    3.8122    0.0162   -0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4951   -0.5160   -0.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3878   -1.8894   -0.4842 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1883   -2.5272   -0.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0290   -1.8071   -0.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2195   -2.4011   -0.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3942   -1.7052   -0.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3569   -0.3555   -0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5445    0.3214    0.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5073    1.6666    0.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2692    2.2826    0.5292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0994    1.5788    0.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1239    2.1905    0.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3216    1.4999    0.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3164    0.1566    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0623   -0.4587   -0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1146    0.2333    0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6871   -0.6459   -0.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3232   -2.4559   -0.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1839   -3.5781   -0.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2185   -3.4594   -0.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3610   -2.1718   -0.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5260   -0.1231    0.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3985    2.2513    0.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1988    3.3412    0.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1597    3.2563    0.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2257    2.0437    0.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
 17 18  1  0
 18 19  2  0
 17  4  1  0
 18  7  1  0
 19 10  1  0
 19 14  1  0
  3 20  1  0
  5 21  1  0
  6 22  1  0
  8 23  1  0
  9 24  1  0
 11 25  1  0
 12 26  1  0
 13 27  1  0
 15 28  1  0
 16 29  1  0
M  CHG  2   1  -1   2   1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-Diazomethylpyrene	HMDB
PDAM	HMDB

Chemical Formula

C₁₇H₁₀N₂

Average Molecular Weight

242.281

Monoisotopic Molecular Weight

242.08439833

IUPAC Name

1-(diazomethyl)pyrene

Traditional Name

1-(diazomethyl)pyrene

CAS Registry Number

Not Available

SMILES

[N-]=[N+]=CC1=C2C=CC3=CC=CC4=C3C2=C(C=C1)C=C4

InChI Identifier

InChI=1S/C17H10N2/c18-19-10-14-7-6-13-5-4-11-2-1-3-12-8-9-15(14)17(13)16(11)12/h1-10H

InChI Key

PEIBAWRLFPGPAT-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
Diazo compound
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	4	ALOGPS
logP	2.49	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	9.26	ChemAxon
pKa (Strongest Basic)	-8	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	76.01 m³·mol⁻¹	ChemAxon
Polarizability	26.47 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
DeepCCS	[M+H]+	158.945	30932474
DeepCCS	[M-H]-	156.562	30932474
DeepCCS	[M-2H]-	190.245	30932474
DeepCCS	[M+Na]+	165.408	30932474
AllCCS	[M+H]+	155.3	32859911
AllCCS	[M+H-H2O]+	151.4	32859911
AllCCS	[M+NH4]+	158.9	32859911
AllCCS	[M+Na]+	160.0	32859911
AllCCS	[M-H]-	161.6	32859911
AllCCS	[M+Na-2H]-	160.6	32859911
AllCCS	[M+HCOO]-	159.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-Pyrenyldiazomethane	[N-]=[N+]=CC1=C2C=CC3=CC=CC4=C3C2=C(C=C1)C=C4	3787.8	Standard polar	33892256
1-Pyrenyldiazomethane	[N-]=[N+]=CC1=C2C=CC3=CC=CC4=C3C2=C(C=C1)C=C4	2464.8	Standard non polar	33892256
1-Pyrenyldiazomethane	[N-]=[N+]=CC1=C2C=CC3=CC=CC4=C3C2=C(C=C1)C=C4	2710.5	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-Pyrenyldiazomethane GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-0090000000-43277ace34abd2d67bd5	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Pyrenyldiazomethane GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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

2043377

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

2762674

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 1-Pyrenyldiazomethane (HMDB0244008)

MOL for HMDB0244008 (1-Pyrenyldiazomethane)

3D MOL for HMDB0244008 (1-Pyrenyldiazomethane)

3D SDF for HMDB0244008 (1-Pyrenyldiazomethane)

3D-SDF for HMDB0244008 (1-Pyrenyldiazomethane)

PDB for HMDB0244008 (1-Pyrenyldiazomethane)

3D PDB for HMDB0244008 (1-Pyrenyldiazomethane)

SMILES for HMDB0244008 (1-Pyrenyldiazomethane)

INCHI for HMDB0244008 (1-Pyrenyldiazomethane)

Structure for HMDB0244008 (1-Pyrenyldiazomethane)

3D Structure for HMDB0244008 (1-Pyrenyldiazomethane)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra