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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:12:48 UTC

Update Date

2021-09-26 22:51:27 UTC

HMDB ID

HMDB0244010

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1-Sulfooxymethylpyrene

Description

1-Sulfooxymethylpyrene 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-Sulfooxymethylpyrene. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-sulfooxymethylpyrene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-Sulfooxymethylpyrene 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

HMDB0244010
     RDKit          3D
1-Sulfooxymethylpyrene
 34 37  0  0  0  0  0  0  0  0999 V2000
    5.3506    0.1675    1.5634 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8255   -0.8419    0.6047 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.4854   -2.1263    1.3430 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0909   -1.2029   -0.4785 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5147   -0.3189   -0.2643 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7750    0.5789    0.5081 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4747    0.9257   -0.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3385    1.8506   -1.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1046    2.1436   -1.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0070    1.4742   -1.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2335    1.7039   -1.8253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3559    0.9948   -1.4336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2353    0.0178   -0.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3326   -0.7269   -0.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1510   -1.7074    0.8574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9220   -1.9521    1.4323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8027   -1.1796    1.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5760   -1.4626    1.5982 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5160   -0.7428    1.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3483    0.2459    0.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9053    0.5262   -0.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9816   -0.1891    0.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8807   -0.6912   -1.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4203    1.5823    0.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8423    0.6964    1.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2185    2.3835   -1.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0118    2.9173   -2.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2969    2.4640   -2.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3098    1.1899   -1.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3238   -0.5094   -0.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0111   -2.3174    1.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7329   -2.7286    2.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5006   -2.2392    2.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5040   -0.9258    1.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  5  6  1  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
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 20  7  1  0
 21 10  1  0
 22 13  1  0
 22 17  1  0
  4 23  1  0
  6 24  1  0
  6 25  1  0
  8 26  1  0
  9 27  1  0
 11 28  1  0
 12 29  1  0
 14 30  1  0
 15 31  1  0
 16 32  1  0
 18 33  1  0
 19 34  1  0
M  END


  Mrv1652309102123132D          

 22 25  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
    0.4934   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0809   -1.7309    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6336   -1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7954   -2.1434    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  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244010

> <DATABASE_NAME>
hmdb

> <SMILES>
OS(=O)(=O)OCC1=C2C=CC3=CC=CC4=C3C2=C(C=C1)C=C4

> <INCHI_IDENTIFIER>
InChI=1S/C17H12O4S/c18-22(19,20)21-10-14-7-6-13-5-4-11-2-1-3-12-8-9-15(14)17(13)16(11)12/h1-9H,10H2,(H,18,19,20)

> <INCHI_KEY>
JEHJDOIFMGNIQI-UHFFFAOYSA-N

> <FORMULA>
C17H12O4S

> <MOLECULAR_WEIGHT>
312.34

> <EXACT_MASS>
312.04563004

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
31.648897987690773

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(pyren-1-yl)methoxy]sulfonic acid

> <ALOGPS_LOGP>
1.37

> <JCHEM_LOGP>
3.571563481333333

> <ALOGPS_LOGS>
-5.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.1496272697596446

> <JCHEM_POLAR_SURFACE_AREA>
63.60000000000001

> <JCHEM_REFRACTIVITY>
83.5303

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.56e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pyren-1-ylmethoxysulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0244010
     RDKit          3D
1-Sulfooxymethylpyrene
 34 37  0  0  0  0  0  0  0  0999 V2000
    5.3506    0.1675    1.5634 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8255   -0.8419    0.6047 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.4854   -2.1263    1.3430 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0909   -1.2029   -0.4785 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5147   -0.3189   -0.2643 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7750    0.5789    0.5081 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4747    0.9257   -0.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3385    1.8506   -1.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1046    2.1436   -1.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0070    1.4742   -1.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2335    1.7039   -1.8253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3559    0.9948   -1.4336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2353    0.0178   -0.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3326   -0.7269   -0.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1510   -1.7074    0.8574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9220   -1.9521    1.4323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8027   -1.1796    1.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5760   -1.4626    1.5982 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5160   -0.7428    1.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3483    0.2459    0.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9053    0.5262   -0.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9816   -0.1891    0.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8807   -0.6912   -1.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4203    1.5823    0.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8423    0.6964    1.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2185    2.3835   -1.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0118    2.9173   -2.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2969    2.4640   -2.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3098    1.1899   -1.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3238   -0.5094   -0.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0111   -2.3174    1.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7329   -2.7286    2.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5006   -2.2392    2.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5040   -0.9258    1.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  5  6  1  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
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 20  7  1  0
 21 10  1  0
 22 13  1  0
 22 17  1  0
  4 23  1  0
  6 24  1  0
  6 25  1  0
  8 26  1  0
  9 27  1  0
 11 28  1  0
 12 29  1  0
 14 30  1  0
 15 31  1  0
 16 32  1  0
 18 33  1  0
 19 34  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       0.921  -1.897   0.000  0.00  0.00           O+0
HETATM   19  S   UNK     0       0.151  -3.231   0.000  0.00  0.00           S+0
HETATM   20  O   UNK     0      -0.619  -4.565   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -1.183  -2.461   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       1.485  -4.001   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   19                                                       
CONECT   19   18   20   21   22                                             
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   19                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   50    0
END

COMPND    HMDB0244010
HETATM    1  O1  UNL     1       5.351   0.168   1.563  1.00  0.00           O  
HETATM    2  S1  UNL     1       4.826  -0.842   0.605  1.00  0.00           S  
HETATM    3  O2  UNL     1       4.485  -2.126   1.343  1.00  0.00           O  
HETATM    4  O3  UNL     1       6.091  -1.203  -0.478  1.00  0.00           O  
HETATM    5  O4  UNL     1       3.515  -0.319  -0.264  1.00  0.00           O  
HETATM    6  C1  UNL     1       2.775   0.579   0.508  1.00  0.00           C  
HETATM    7  C2  UNL     1       1.475   0.926  -0.190  1.00  0.00           C  
HETATM    8  C3  UNL     1       1.338   1.851  -1.147  1.00  0.00           C  
HETATM    9  C4  UNL     1       0.105   2.144  -1.702  1.00  0.00           C  
HETATM   10  C5  UNL     1      -1.007   1.474  -1.262  1.00  0.00           C  
HETATM   11  C6  UNL     1      -2.234   1.704  -1.825  1.00  0.00           C  
HETATM   12  C7  UNL     1      -3.356   0.995  -1.434  1.00  0.00           C  
HETATM   13  C8  UNL     1      -3.235   0.018  -0.447  1.00  0.00           C  
HETATM   14  C9  UNL     1      -4.333  -0.727  -0.085  1.00  0.00           C  
HETATM   15  C10 UNL     1      -4.151  -1.707   0.857  1.00  0.00           C  
HETATM   16  C11 UNL     1      -2.922  -1.952   1.432  1.00  0.00           C  
HETATM   17  C12 UNL     1      -1.803  -1.180   1.054  1.00  0.00           C  
HETATM   18  C13 UNL     1      -0.576  -1.463   1.598  1.00  0.00           C  
HETATM   19  C14 UNL     1       0.516  -0.743   1.193  1.00  0.00           C  
HETATM   20  C15 UNL     1       0.348   0.246   0.252  1.00  0.00           C  
HETATM   21  C16 UNL     1      -0.905   0.526  -0.293  1.00  0.00           C  
HETATM   22  C17 UNL     1      -1.982  -0.189   0.104  1.00  0.00           C  
HETATM   23  H1  UNL     1       5.881  -0.691  -1.331  1.00  0.00           H  
HETATM   24  H2  UNL     1       3.420   1.582   0.153  1.00  0.00           H  
HETATM   25  H3  UNL     1       2.842   0.696   1.535  1.00  0.00           H  
HETATM   26  H4  UNL     1       2.219   2.383  -1.527  1.00  0.00           H  
HETATM   27  H5  UNL     1      -0.012   2.917  -2.452  1.00  0.00           H  
HETATM   28  H6  UNL     1      -2.297   2.464  -2.590  1.00  0.00           H  
HETATM   29  H7  UNL     1      -4.310   1.190  -1.851  1.00  0.00           H  
HETATM   30  H8  UNL     1      -5.324  -0.509  -0.525  1.00  0.00           H  
HETATM   31  H9  UNL     1      -5.011  -2.317   1.148  1.00  0.00           H  
HETATM   32  H10 UNL     1      -2.733  -2.729   2.179  1.00  0.00           H  
HETATM   33  H11 UNL     1      -0.501  -2.239   2.308  1.00  0.00           H  
HETATM   34  H12 UNL     1       1.504  -0.926   1.570  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    3    4    5
CONECT    4   23
CONECT    5    6
CONECT    6    7   24   25
CONECT    7    8    8   20
CONECT    8    9   26
CONECT    9   10   10   27
CONECT   10   11   21
CONECT   11   12   12   28
CONECT   12   13   29
CONECT   13   14   14   22
CONECT   14   15   30
CONECT   15   16   16   31
CONECT   16   17   32
CONECT   17   18   18   22
CONECT   18   19   33
CONECT   19   20   20   34
CONECT   20   21
CONECT   21   22   22
END

HMDB0244010
     RDKit          3D
1-Sulfooxymethylpyrene
 34 37  0  0  0  0  0  0  0  0999 V2000
    5.3506    0.1675    1.5634 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8255   -0.8419    0.6047 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.4854   -2.1263    1.3430 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0909   -1.2029   -0.4785 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5147   -0.3189   -0.2643 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7750    0.5789    0.5081 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4747    0.9257   -0.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3385    1.8506   -1.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1046    2.1436   -1.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0070    1.4742   -1.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2335    1.7039   -1.8253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3559    0.9948   -1.4336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2353    0.0178   -0.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3326   -0.7269   -0.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1510   -1.7074    0.8574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9220   -1.9521    1.4323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8027   -1.1796    1.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5760   -1.4626    1.5982 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5160   -0.7428    1.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3483    0.2459    0.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9053    0.5262   -0.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9816   -0.1891    0.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8807   -0.6912   -1.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4203    1.5823    0.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8423    0.6964    1.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2185    2.3835   -1.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0118    2.9173   -2.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2969    2.4640   -2.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3098    1.1899   -1.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3238   -0.5094   -0.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0111   -2.3174    1.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7329   -2.7286    2.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5006   -2.2392    2.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5040   -0.9258    1.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  5  6  1  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
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 20  7  1  0
 21 10  1  0
 22 13  1  0
 22 17  1  0
  4 23  1  0
  6 24  1  0
  6 25  1  0
  8 26  1  0
  9 27  1  0
 11 28  1  0
 12 29  1  0
 14 30  1  0
 15 31  1  0
 16 32  1  0
 18 33  1  0
 19 34  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-Sulphooxymethylpyrene	Generator
1-Sulfooxymethylpyrene, sodium salt	HMDB

Chemical Formula

C₁₇H₁₂O₄S

Average Molecular Weight

312.34

Monoisotopic Molecular Weight

312.04563004

IUPAC Name

[(pyren-1-yl)methoxy]sulfonic acid

Traditional Name

pyren-1-ylmethoxysulfonic acid

CAS Registry Number

Not Available

SMILES

OS(=O)(=O)OCC1=C2C=CC3=CC=CC4=C3C2=C(C=C1)C=C4

InChI Identifier

InChI=1S/C17H12O4S/c18-22(19,20)21-10-14-7-6-13-5-4-11-2-1-3-12-8-9-15(14)17(13)16(11)12/h1-9H,10H2,(H,18,19,20)

InChI Key

JEHJDOIFMGNIQI-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
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Organic sulfuric acid or derivatives
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen 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)

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	1.37	ALOGPS
logP	3.57	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	-1.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.6 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	83.53 m³·mol⁻¹	ChemAxon
Polarizability	31.65 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	173.169	30932474
DeepCCS	[M-H]-	170.811	30932474
DeepCCS	[M-2H]-	204.89	30932474
DeepCCS	[M+Na]+	180.117	30932474
AllCCS	[M+H]+	170.2	32859911
AllCCS	[M+H-H2O]+	166.8	32859911
AllCCS	[M+NH4]+	173.3	32859911
AllCCS	[M+Na]+	174.2	32859911
AllCCS	[M-H]-	169.9	32859911
AllCCS	[M+Na-2H]-	168.9	32859911
AllCCS	[M+HCOO]-	167.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-Sulfooxymethylpyrene	OS(=O)(=O)OCC1=C2C=CC3=CC=CC4=C3C2=C(C=C1)C=C4	5450.6	Standard polar	33892256
1-Sulfooxymethylpyrene	OS(=O)(=O)OCC1=C2C=CC3=CC=CC4=C3C2=C(C=C1)C=C4	2299.5	Standard non polar	33892256
1-Sulfooxymethylpyrene	OS(=O)(=O)OCC1=C2C=CC3=CC=CC4=C3C2=C(C=C1)C=C4	3193.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1-Sulfooxymethylpyrene,1TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)OCC1=CC=C2C=CC3=CC=CC4=CC=C1C2=C34	2981.3	Semi standard non polar	33892256
1-Sulfooxymethylpyrene,1TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)OCC1=CC=C2C=CC3=CC=CC4=CC=C1C2=C34	2811.0	Standard non polar	33892256
1-Sulfooxymethylpyrene,1TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)OCC1=CC=C2C=CC3=CC=CC4=CC=C1C2=C34	4286.3	Standard polar	33892256
1-Sulfooxymethylpyrene,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)OCC1=CC=C2C=CC3=CC=CC4=CC=C1C2=C34	3207.2	Semi standard non polar	33892256
1-Sulfooxymethylpyrene,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)OCC1=CC=C2C=CC3=CC=CC4=CC=C1C2=C34	3066.4	Standard non polar	33892256
1-Sulfooxymethylpyrene,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)OCC1=CC=C2C=CC3=CC=CC4=CC=C1C2=C34	4199.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Sulfooxymethylpyrene GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-1091000000-bb330ff422965a43b959	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Sulfooxymethylpyrene 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-Sulfooxymethylpyrene 10V, Positive-QTOF	splash10-03di-0049000000-265995dca3e2839275e1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Sulfooxymethylpyrene 20V, Positive-QTOF	splash10-014i-0090000000-a025d475a3614d537be1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Sulfooxymethylpyrene 40V, Positive-QTOF	splash10-014i-0090000000-3a32d3e754748386016d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Sulfooxymethylpyrene 10V, Negative-QTOF	splash10-03di-0009000000-452dc3e518b939b53338	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Sulfooxymethylpyrene 20V, Negative-QTOF	splash10-0w29-0098000000-e8325bd38b54882b8bd2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Sulfooxymethylpyrene 40V, Negative-QTOF	splash10-0f89-9450000000-09ef6098b3870f884ddd	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

116087

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131320

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-Sulfooxymethylpyrene (HMDB0244010)

MOL for HMDB0244010 (1-Sulfooxymethylpyrene)

3D MOL for HMDB0244010 (1-Sulfooxymethylpyrene)

3D SDF for HMDB0244010 (1-Sulfooxymethylpyrene)

3D-SDF for HMDB0244010 (1-Sulfooxymethylpyrene)

PDB for HMDB0244010 (1-Sulfooxymethylpyrene)

3D PDB for HMDB0244010 (1-Sulfooxymethylpyrene)

SMILES for HMDB0244010 (1-Sulfooxymethylpyrene)

INCHI for HMDB0244010 (1-Sulfooxymethylpyrene)

Structure for HMDB0244010 (1-Sulfooxymethylpyrene)

3D Structure for HMDB0244010 (1-Sulfooxymethylpyrene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra