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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:12:31 UTC

Update Date

2021-09-26 22:51:27 UTC

HMDB ID

HMDB0244005

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1-Pyrenecarboxaldehyde

Description

1-Pyrenecarboxaldehyde, also known as pyrene-1-aldehyde, 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 very few articles have been published on 1-Pyrenecarboxaldehyde. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-pyrenecarboxaldehyde is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-Pyrenecarboxaldehyde 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

HMDB0244005
     RDKit          3D
1-Pyrenecarboxaldehyde
 28 31  0  0  0  0  0  0  0  0999 V2000
    4.0265    1.9352    0.0899 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8993    0.7053    0.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7140   -0.1123    0.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359   -1.4973    0.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7104   -2.2556    0.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4511   -1.7218    0.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6867   -2.5101    0.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9641   -1.9699    0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1143   -0.6104   -0.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3751   -0.0778   -0.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5547    1.3028   -0.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4075    2.0672   -0.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1386    1.5412   -0.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0309    2.3563   -0.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2416    1.7836   -0.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4466    0.4297    0.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2907   -0.3582    0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9835    0.1752   -0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8599    0.1506    0.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8198   -1.9258    0.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7825   -3.3284    0.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5618   -3.5665    0.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8490   -2.5978    0.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2711   -0.6759   -0.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5417    1.7070   -0.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5436    3.1496   -0.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1363    3.4402   -0.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0807    2.4640   -0.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  2 19  1  0
  4 20  1  0
  5 21  1  0
  7 22  1  0
  8 23  1  0
 10 24  1  0
 11 25  1  0
 12 26  1  0
 14 27  1  0
 15 28  1  0
M  END


  Mrv1652309102123122D          

 18 21  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 O   0  0  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
M  END
> <DATABASE_ID>
HMDB0244005

> <DATABASE_NAME>
hmdb

> <SMILES>
O=CC1=C2C=CC3=CC=CC4=C3C2=C(C=C1)C=C4

> <INCHI_IDENTIFIER>
InChI=1S/C17H10O/c18-10-14-7-6-13-5-4-11-2-1-3-12-8-9-15(14)17(13)16(11)12/h1-10H

> <INCHI_KEY>
RCYFOPUXRMOLQM-UHFFFAOYSA-N

> <FORMULA>
C17H10O

> <MOLECULAR_WEIGHT>
230.266

> <EXACT_MASS>
230.073164942

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
25.150623751115347

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
pyrene-1-carbaldehyde

> <ALOGPS_LOGP>
4.62

> <JCHEM_LOGP>
3.9964298253333332

> <ALOGPS_LOGS>
-6.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.162503848902981

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
73.30660000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.69e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-pyrenealdehyde

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0244005
     RDKit          3D
1-Pyrenecarboxaldehyde
 28 31  0  0  0  0  0  0  0  0999 V2000
    4.0265    1.9352    0.0899 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8993    0.7053    0.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7140   -0.1123    0.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359   -1.4973    0.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7104   -2.2556    0.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4511   -1.7218    0.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6867   -2.5101    0.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9641   -1.9699    0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1143   -0.6104   -0.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3751   -0.0778   -0.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5547    1.3028   -0.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4075    2.0672   -0.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1386    1.5412   -0.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0309    2.3563   -0.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2416    1.7836   -0.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4466    0.4297    0.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2907   -0.3582    0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9835    0.1752   -0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8599    0.1506    0.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8198   -1.9258    0.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7825   -3.3284    0.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5618   -3.5665    0.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8490   -2.5978    0.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2711   -0.6759   -0.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5417    1.7070   -0.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5436    3.1496   -0.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1363    3.4402   -0.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0807    2.4640   -0.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  2 19  1  0
  4 20  1  0
  5 21  1  0
  7 22  1  0
  8 23  1  0
 10 24  1  0
 11 25  1  0
 12 26  1  0
 14 27  1  0
 15 28  1  0
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  O   UNK     0       3.231  -3.231   0.000  0.00  0.00           O+0
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                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   42    0
END

COMPND    HMDB0244005
HETATM    1  O1  UNL     1       4.026   1.935   0.090  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.899   0.705   0.197  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.714  -0.112   0.194  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.836  -1.497   0.333  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.710  -2.256   0.328  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.451  -1.722   0.193  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.687  -2.510   0.190  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.964  -1.970   0.053  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.114  -0.610  -0.085  1.00  0.00           C  
HETATM   10  C9  UNL     1      -3.375  -0.078  -0.221  1.00  0.00           C  
HETATM   11  C10 UNL     1      -3.555   1.303  -0.363  1.00  0.00           C  
HETATM   12  C11 UNL     1      -2.407   2.067  -0.357  1.00  0.00           C  
HETATM   13  C12 UNL     1      -1.139   1.541  -0.222  1.00  0.00           C  
HETATM   14  C13 UNL     1      -0.031   2.356  -0.224  1.00  0.00           C  
HETATM   15  C14 UNL     1       1.242   1.784  -0.084  1.00  0.00           C  
HETATM   16  C15 UNL     1       1.447   0.430   0.057  1.00  0.00           C  
HETATM   17  C16 UNL     1       0.291  -0.358   0.053  1.00  0.00           C  
HETATM   18  C17 UNL     1      -0.983   0.175  -0.083  1.00  0.00           C  
HETATM   19  H1  UNL     1       4.860   0.151   0.314  1.00  0.00           H  
HETATM   20  H2  UNL     1       3.820  -1.926   0.439  1.00  0.00           H  
HETATM   21  H3  UNL     1       1.783  -3.328   0.434  1.00  0.00           H  
HETATM   22  H4  UNL     1      -0.562  -3.566   0.298  1.00  0.00           H  
HETATM   23  H5  UNL     1      -2.849  -2.598   0.052  1.00  0.00           H  
HETATM   24  H6  UNL     1      -4.271  -0.676  -0.225  1.00  0.00           H  
HETATM   25  H7  UNL     1      -4.542   1.707  -0.468  1.00  0.00           H  
HETATM   26  H8  UNL     1      -2.544   3.150  -0.468  1.00  0.00           H  
HETATM   27  H9  UNL     1      -0.136   3.440  -0.333  1.00  0.00           H  
HETATM   28  H10 UNL     1       2.081   2.464  -0.091  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   19
CONECT    3    4    4   16
CONECT    4    5   20
CONECT    5    6    6   21
CONECT    6    7   17
CONECT    7    8    8   22
CONECT    8    9   23
CONECT    9   10   10   18
CONECT   10   11   24
CONECT   11   12   12   25
CONECT   12   13   26
CONECT   13   14   14   18
CONECT   14   15   27
CONECT   15   16   16   28
CONECT   16   17
CONECT   17   18   18
END

HMDB0244005
     RDKit          3D
1-Pyrenecarboxaldehyde
 28 31  0  0  0  0  0  0  0  0999 V2000
    4.0265    1.9352    0.0899 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8993    0.7053    0.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7140   -0.1123    0.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359   -1.4973    0.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7104   -2.2556    0.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4511   -1.7218    0.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6867   -2.5101    0.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9641   -1.9699    0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1143   -0.6104   -0.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3751   -0.0778   -0.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5547    1.3028   -0.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4075    2.0672   -0.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1386    1.5412   -0.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0309    2.3563   -0.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2416    1.7836   -0.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4466    0.4297    0.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2907   -0.3582    0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9835    0.1752   -0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8599    0.1506    0.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8198   -1.9258    0.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7825   -3.3284    0.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5618   -3.5665    0.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8490   -2.5978    0.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2711   -0.6759   -0.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5417    1.7070   -0.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5436    3.1496   -0.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1363    3.4402   -0.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0807    2.4640   -0.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  2 19  1  0
  4 20  1  0
  5 21  1  0
  7 22  1  0
  8 23  1  0
 10 24  1  0
 11 25  1  0
 12 26  1  0
 14 27  1  0
 15 28  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Pyrene-1-aldehyde	HMDB

Chemical Formula

C₁₇H₁₀O

Average Molecular Weight

230.266

Monoisotopic Molecular Weight

230.073164942

IUPAC Name

pyrene-1-carbaldehyde

Traditional Name

1-pyrenealdehyde

CAS Registry Number

Not Available

SMILES

O=CC1=C2C=CC3=CC=CC4=C3C2=C(C=C1)C=C4

InChI Identifier

InChI=1S/C17H10O/c18-10-14-7-6-13-5-4-11-2-1-3-12-8-9-15(14)17(13)16(11)12/h1-10H

InChI Key

RCYFOPUXRMOLQM-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
Aryl-aldehyde
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aldehyde
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)

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	4.62	ALOGPS
logP	4	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Basic)	-7.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	73.31 m³·mol⁻¹	ChemAxon
Polarizability	25.15 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]+	161.022	30932474
DeepCCS	[M-H]-	158.664	30932474
DeepCCS	[M-2H]-	191.55	30932474
DeepCCS	[M+Na]+	167.115	30932474
AllCCS	[M+H]+	151.5	32859911
AllCCS	[M+H-H2O]+	147.5	32859911
AllCCS	[M+NH4]+	155.3	32859911
AllCCS	[M+Na]+	156.4	32859911
AllCCS	[M-H]-	156.8	32859911
AllCCS	[M+Na-2H]-	155.6	32859911
AllCCS	[M+HCOO]-	154.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-Pyrenecarboxaldehyde	O=CC1=C2C=CC3=CC=CC4=C3C2=C(C=C1)C=C4	3727.4	Standard polar	33892256
1-Pyrenecarboxaldehyde	O=CC1=C2C=CC3=CC=CC4=C3C2=C(C=C1)C=C4	2449.8	Standard non polar	33892256
1-Pyrenecarboxaldehyde	O=CC1=C2C=CC3=CC=CC4=C3C2=C(C=C1)C=C4	2455.5	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-Pyrenecarboxaldehyde GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-0090000000-5130ccd77e14de6e1dfc	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Pyrenecarboxaldehyde 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-Pyrenecarboxaldehyde 10V, Positive-QTOF	splash10-001i-0090000000-96a921da2977aadaa354	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Pyrenecarboxaldehyde 20V, Positive-QTOF	splash10-003r-0090000000-e3dafa91a9d3110ce062	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Pyrenecarboxaldehyde 40V, Positive-QTOF	splash10-004i-0090000000-978899cdc6f1e23ae40a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Pyrenecarboxaldehyde 10V, Negative-QTOF	splash10-0ufr-0090000000-9f5064f027a3b3982668	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Pyrenecarboxaldehyde 20V, Negative-QTOF	splash10-0udi-0090000000-476244525e3397f00f24	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Pyrenecarboxaldehyde 40V, Negative-QTOF	splash10-0udi-0090000000-6aba671a40209155866b	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

202982

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

232848

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-Pyrenecarboxaldehyde (HMDB0244005)

MOL for HMDB0244005 (1-Pyrenecarboxaldehyde)

3D MOL for HMDB0244005 (1-Pyrenecarboxaldehyde)

3D SDF for HMDB0244005 (1-Pyrenecarboxaldehyde)

3D-SDF for HMDB0244005 (1-Pyrenecarboxaldehyde)

PDB for HMDB0244005 (1-Pyrenecarboxaldehyde)

3D PDB for HMDB0244005 (1-Pyrenecarboxaldehyde)

SMILES for HMDB0244005 (1-Pyrenecarboxaldehyde)

INCHI for HMDB0244005 (1-Pyrenecarboxaldehyde)

Structure for HMDB0244005 (1-Pyrenecarboxaldehyde)

3D Structure for HMDB0244005 (1-Pyrenecarboxaldehyde)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra