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Showing metabocard for 1-Naphthalenesulfonic acid, 3,4-dihydro-3,4-dioxo- (HMDB0245592)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:39:07 UTC
Update Date2021-09-26 22:54:09 UTC
HMDB IDHMDB0245592
Secondary Accession NumbersNone
Metabolite Identification
Common Name1-Naphthalenesulfonic acid, 3,4-dihydro-3,4-dioxo-
Description1-Naphthalenesulfonic acid, 3,4-dihydro-3,4-dioxo-, also known as beta-naphthoquinone-4-sulfonic acid or 3,4-dihydro-3,4-dioxo-1-naphthalenesulfonic acid, belongs to the class of organic compounds known as naphthoquinones. Naphthoquinones are compounds containing a naphthohydroquinone moiety, which consists of a benzene ring linearly fused to a bezene-1,4-dione (quinone). Based on a literature review a significant number of articles have been published on 1-Naphthalenesulfonic acid, 3,4-dihydro-3,4-dioxo-. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-naphthalenesulfonic acid, 3,4-dihydro-3,4-dioxo- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-Naphthalenesulfonic acid, 3,4-dihydro-3,4-dioxo- 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0245592 (1-Naphthalenesulfonic acid, 3,4-dihydro-3,4-dioxo-)

  Mrv1652306031606282D          

 16 17  0  0  0  0            999 V2000
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  4  2  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  8  2  0  0  0  0
 12 10  2  0  0  0  0
 16  9  1  0  0  0  0
 16 13  1  0  0  0  0
 16 14  2  0  0  0  0
 16 15  2  0  0  0  0
M  END
Download

3D MOL for HMDB0245592 (1-Naphthalenesulfonic acid, 3,4-dihydro-3,4-dioxo-)

HMDB0245592
     RDKit          3D
1-Naphthalenesulfonic acid, 3,4-dihydro-3,4-dioxo-
 22 23  0  0  0  0  0  0  0  0999 V2000
    0.2992    3.7966   -0.3274 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1726    2.5343   -0.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3037    1.6697    0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1169    0.3500    0.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5462   -0.5980    0.4499 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.4317   -1.7501    1.3516 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6899    0.3197    0.8699 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9996   -1.1822   -1.0632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2081   -0.2367    0.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3396   -1.5974    0.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6046   -2.1463    0.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7174   -1.3596    0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6126   -0.0088   -0.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3402    0.5613   -0.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1744    1.9992   -0.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1960    2.7105   -0.4347 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3017    2.0701    0.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6566   -0.6056   -1.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5418   -2.1915    0.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7165   -3.2143    0.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7177   -1.7893   -0.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4327    0.6685   -0.3072 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
  5  7  2  0
  5  8  1  0
  4  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
 15  2  1  0
 14  9  1  0
  3 17  1  0
  8 18  1  0
 10 19  1  0
 11 20  1  0
 12 21  1  0
 13 22  1  0
M  END
Download

3D SDF for HMDB0245592 (1-Naphthalenesulfonic acid, 3,4-dihydro-3,4-dioxo-)

  Mrv1652306031606282D          

 16 17  0  0  0  0            999 V2000
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  4  2  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  8  2  0  0  0  0
 12 10  2  0  0  0  0
 16  9  1  0  0  0  0
 16 13  1  0  0  0  0
 16 14  2  0  0  0  0
 16 15  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245592

> <DATABASE_NAME>
hmdb

> <SMILES>
OS(=O)(=O)C1=CC(=O)C(=O)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C10H6O5S/c11-8-5-9(16(13,14)15)6-3-1-2-4-7(6)10(8)12/h1-5H,(H,13,14,15)

> <INCHI_KEY>
PZTGRDMCBZUJDL-UHFFFAOYSA-N

> <FORMULA>
C10H6O5S

> <MOLECULAR_WEIGHT>
238.21

> <EXACT_MASS>
237.993594467

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
20.870719248497686

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,4-dioxo-3,4-dihydronaphthalene-1-sulfonic acid

> <ALOGPS_LOGP>
-0.55

> <JCHEM_LOGP>
0.9372243

> <ALOGPS_LOGS>
-2.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.526674102925516

> <JCHEM_PKA_STRONGEST_BASIC>
-8.896249011749637

> <JCHEM_POLAR_SURFACE_AREA>
88.50999999999999

> <JCHEM_REFRACTIVITY>
56.69890000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.03e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4-dioxonaphthalene-1-sulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0245592 (1-Naphthalenesulfonic acid, 3,4-dihydro-3,4-dioxo-)

HMDB0245592
     RDKit          3D
1-Naphthalenesulfonic acid, 3,4-dihydro-3,4-dioxo-
 22 23  0  0  0  0  0  0  0  0999 V2000
    0.2992    3.7966   -0.3274 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1726    2.5343   -0.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3037    1.6697    0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1169    0.3500    0.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5462   -0.5980    0.4499 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.4317   -1.7501    1.3516 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6899    0.3197    0.8699 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9996   -1.1822   -1.0632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2081   -0.2367    0.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3396   -1.5974    0.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6046   -2.1463    0.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7174   -1.3596    0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6126   -0.0088   -0.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3402    0.5613   -0.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1744    1.9992   -0.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1960    2.7105   -0.4347 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3017    2.0701    0.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6566   -0.6056   -1.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5418   -2.1915    0.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7165   -3.2143    0.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7177   -1.7893   -0.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4327    0.6685   -0.3072 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
  5  7  2  0
  5  8  1  0
  4  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
 15  2  1  0
 14  9  1  0
  3 17  1  0
  8 18  1  0
 10 19  1  0
 11 20  1  0
 12 21  1  0
 13 22  1  0
M  END
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PDB for HMDB0245592 (1-Naphthalenesulfonic acid, 3,4-dihydro-3,4-dioxo-)

HEADER    PROTEIN                                 03-JUN-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-JUN-16         0                                  
HETATM    1  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       8.002   4.620   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       5.335  -1.540   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       3.795   0.000   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       6.875  -0.000   0.000  0.00  0.00           O+0
HETATM   16  S   UNK     0       5.335   0.000   0.000  0.00  0.00           S+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    6                                                       
CONECT    4    2    7                                                       
CONECT    5    8    9                                                       
CONECT    6    3    7    9                                                  
CONECT    7    4    6   10                                                  
CONECT    8    5   10   11                                                  
CONECT    9    5    6   16                                                  
CONECT   10    7    8   12                                                  
CONECT   11    8                                                            
CONECT   12   10                                                            
CONECT   13   16                                                            
CONECT   14   16                                                            
CONECT   15   16                                                            
CONECT   16    9   13   14   15                                             
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END
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3D PDB for HMDB0245592 (1-Naphthalenesulfonic acid, 3,4-dihydro-3,4-dioxo-)

COMPND    HMDB0245592
HETATM    1  O1  UNL     1       0.299   3.797  -0.327  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.173   2.534  -0.181  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.304   1.670   0.039  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.117   0.350   0.186  1.00  0.00           C  
HETATM    5  S1  UNL     1       2.546  -0.598   0.450  1.00  0.00           S  
HETATM    6  O2  UNL     1       2.432  -1.750   1.352  1.00  0.00           O  
HETATM    7  O3  UNL     1       3.690   0.320   0.870  1.00  0.00           O  
HETATM    8  O4  UNL     1       3.000  -1.182  -1.063  1.00  0.00           O  
HETATM    9  C4  UNL     1      -0.208  -0.237   0.129  1.00  0.00           C  
HETATM   10  C5  UNL     1      -0.340  -1.597   0.274  1.00  0.00           C  
HETATM   11  C6  UNL     1      -1.605  -2.146   0.210  1.00  0.00           C  
HETATM   12  C7  UNL     1      -2.717  -1.360   0.005  1.00  0.00           C  
HETATM   13  C8  UNL     1      -2.613  -0.009  -0.144  1.00  0.00           C  
HETATM   14  C9  UNL     1      -1.340   0.561  -0.082  1.00  0.00           C  
HETATM   15  C10 UNL     1      -1.174   1.999  -0.246  1.00  0.00           C  
HETATM   16  O5  UNL     1      -2.196   2.710  -0.435  1.00  0.00           O  
HETATM   17  H1  UNL     1       2.302   2.070   0.087  1.00  0.00           H  
HETATM   18  H2  UNL     1       3.657  -0.606  -1.514  1.00  0.00           H  
HETATM   19  H3  UNL     1       0.542  -2.191   0.421  1.00  0.00           H  
HETATM   20  H4  UNL     1      -1.716  -3.214   0.324  1.00  0.00           H  
HETATM   21  H5  UNL     1      -3.718  -1.789  -0.046  1.00  0.00           H  
HETATM   22  H6  UNL     1      -3.433   0.669  -0.307  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   15
CONECT    3    4    4   17
CONECT    4    5    9
CONECT    5    6    6    7    7
CONECT    5    8
CONECT    8   18
CONECT    9   10   10   14
CONECT   10   11   19
CONECT   11   12   12   20
CONECT   12   13   21
CONECT   13   14   14   22
CONECT   14   15
CONECT   15   16   16
END
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SMILES for HMDB0245592 (1-Naphthalenesulfonic acid, 3,4-dihydro-3,4-dioxo-)

OS(=O)(=O)C1=CC(=O)C(=O)C2=CC=CC=C12
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INCHI for HMDB0245592 (1-Naphthalenesulfonic acid, 3,4-dihydro-3,4-dioxo-)

InChI=1S/C10H6O5S/c11-8-5-9(16(13,14)15)6-3-1-2-4-7(6)10(8)12/h1-5H,(H,13,14,15)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
Chemical FormulaC10H6O5S
Average Molecular Weight238.21
Monoisotopic Molecular Weight237.993594467
IUPAC Name3,4-dioxo-3,4-dihydronaphthalene-1-sulfonic acid
Traditional Name3,4-dioxonaphthalene-1-sulfonic acid
CAS Registry NumberNot Available
SMILES
OS(=O)(=O)C1=CC(=O)C(=O)C2=CC=CC=C12
InChI Identifier
InChI=1S/C10H6O5S/c11-8-5-9(16(13,14)15)6-3-1-2-4-7(6)10(8)12/h1-5H,(H,13,14,15)
InChI KeyPZTGRDMCBZUJDL-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as naphthoquinones. Naphthoquinones are compounds containing a naphthohydroquinone moiety, which consists of a benzene ring linearly fused to a bezene-1,4-dione (quinone).
KingdomOrganic compounds
Super ClassBenzenoids
ClassNaphthalenes
Sub ClassNaphthoquinones
Direct ParentNaphthoquinones
Alternative Parents
Substituents
  • Naphthoquinone
  • Quinone
  • Aryl ketone
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Organosulfonic acid
  • Sulfonyl
  • Ketone
  • Cyclic ketone
  • Carbonyl group
  • Organic oxide
  • Organosulfur compound
  • Organooxygen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID10191
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10637
PDB IDNot Available
ChEBI ID137378
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]