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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:51:24 UTC

Update Date

2022-03-07 02:53:26 UTC

HMDB ID

HMDB0032723

Secondary Accession Numbers

HMDB32723

Metabolite Identification

Common Name

Menadiol disulfate

Description

Menadiol disulfate belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings. Based on a literature review very few articles have been published on Menadiol disulfate.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0032723
     RDKit          3D
Menadiol disulfate
 31 32  0  0  0  0  0  0  0  0999 V2000
   -1.2880    2.9805    0.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5584    1.6935    0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6390    1.5123    0.8890 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2982    0.3218    0.9293 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4896    0.1875    1.6138 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0162    0.4358    0.9653 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.8020   -0.8389    0.9540 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7567    1.3871    1.8900 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9330    1.0651   -0.5846 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7534   -0.7587    0.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3960   -1.9724    0.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8964   -3.0873   -0.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2928   -2.9772   -1.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9404   -1.7588   -1.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4555   -0.6370   -0.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0817    0.5949   -0.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2735    0.6954   -1.1315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7777    0.4012   -0.3995 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.8551    0.5071   -1.4354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0360    1.4006    0.7083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8643   -1.1332    0.2717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9354    3.1453    1.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4922    3.7827    0.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8214    3.1238   -0.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0482    2.3674    1.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7723    0.9421   -1.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249   -2.0375    0.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4163   -4.0550   -0.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7302   -3.8388   -1.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8708   -1.6569   -1.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2690   -1.7923   -0.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  2  0
  6  9  1  0
  4 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  1  0
 18 19  2  0
 18 20  2  0
 18 21  1  0
 16  2  1  0
 15 10  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  9 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  1  0
 21 31  1  0
M  END


  Mrv0541 05061306392D          

 21 22  0  0  0  0            999 V2000
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    3.5724    2.0625    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
    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
    1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    4.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    2.9980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    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
    2.1434   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  7  1  1  0  0  0  0
  7  6  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  2  0  0  0  0
  9  8  1  0  0  0  0
 10  6  2  0  0  0  0
 10  8  1  0  0  0  0
 11  7  2  0  0  0  0
 11  9  1  0  0  0  0
 18 10  1  0  0  0  0
 19 11  1  0  0  0  0
 20 12  1  0  0  0  0
 20 13  2  0  0  0  0
 20 14  2  0  0  0  0
 20 18  1  0  0  0  0
 21 15  1  0  0  0  0
 21 16  2  0  0  0  0
 21 17  2  0  0  0  0
 21 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032723

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C(OS(O)(=O)=O)C2=CC=CC=C2C(OS(O)(=O)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H10O8S2/c1-7-6-10(18-20(12,13)14)8-4-2-3-5-9(8)11(7)19-21(15,16)17/h2-6H,1H3,(H,12,13,14)(H,15,16,17)

> <INCHI_KEY>
JYJGXBHAXCGVHV-UHFFFAOYSA-N

> <FORMULA>
C11H10O8S2

> <MOLECULAR_WEIGHT>
334.322

> <EXACT_MASS>
333.981708676

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
28.76575850927515

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[2-methyl-4-(sulfooxy)naphthalen-1-yl]oxidanesulfonic acid

> <ALOGPS_LOGP>
-1.42

> <JCHEM_LOGP>
1.9183866259999998

> <ALOGPS_LOGS>
-3.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-1.82577524515093

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.5099359018171077

> <JCHEM_POLAR_SURFACE_AREA>
127.19999999999999

> <JCHEM_REFRACTIVITY>
71.49480000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.15e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[2-methyl-4-(sulfooxy)naphthalen-1-yl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032723
     RDKit          3D
Menadiol disulfate
 31 32  0  0  0  0  0  0  0  0999 V2000
   -1.2880    2.9805    0.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5584    1.6935    0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6390    1.5123    0.8890 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2982    0.3218    0.9293 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4896    0.1875    1.6138 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0162    0.4358    0.9653 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.8020   -0.8389    0.9540 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7567    1.3871    1.8900 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9330    1.0651   -0.5846 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7534   -0.7587    0.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3960   -1.9724    0.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8964   -3.0873   -0.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2928   -2.9772   -1.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9404   -1.7588   -1.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4555   -0.6370   -0.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0817    0.5949   -0.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2735    0.6954   -1.1315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7777    0.4012   -0.3995 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.8551    0.5071   -1.4354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0360    1.4006    0.7083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8643   -1.1332    0.2717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9354    3.1453    1.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4922    3.7827    0.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8214    3.1238   -0.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0482    2.3674    1.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7723    0.9421   -1.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249   -2.0375    0.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4163   -4.0550   -0.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7302   -3.8388   -1.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8708   -1.6569   -1.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2690   -1.7923   -0.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  2  0
  6  9  1  0
  4 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  1  0
 18 19  2  0
 18 20  2  0
 18 21  1  0
 16  2  1  0
 15 10  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  9 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  1  0
 21 31  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.667  -1.540   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       4.771  -2.104   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       3.231   0.564   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       2.667   7.700   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       4.771   8.264   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       3.231   5.596   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   20  S   UNK     0       4.001  -0.770   0.000  0.00  0.00           S+0
HETATM   21  S   UNK     0       4.001   6.930   0.000  0.00  0.00           S+0
CONECT    1    7                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    8                                                       
CONECT    5    3    9                                                       
CONECT    6    7   10                                                       
CONECT    7    1    6   11                                                  
CONECT    8    4    9   10                                                  
CONECT    9    5    8   11                                                  
CONECT   10    6    8   18                                                  
CONECT   11    7    9   19                                                  
CONECT   12   20                                                            
CONECT   13   20                                                            
CONECT   14   20                                                            
CONECT   15   21                                                            
CONECT   16   21                                                            
CONECT   17   21                                                            
CONECT   18   10   20                                                       
CONECT   19   11   21                                                       
CONECT   20   12   13   14   18                                             
CONECT   21   15   16   17   19                                             
MASTER        0    0    0    0    0    0    0    0   21    0   44    0
END

COMPND    HMDB0032723
HETATM    1  C1  UNL     1      -1.288   2.980   0.161  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.558   1.694   0.215  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.639   1.512   0.889  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.298   0.322   0.929  1.00  0.00           C  
HETATM    5  O1  UNL     1       2.490   0.188   1.614  1.00  0.00           O  
HETATM    6  S1  UNL     1       4.016   0.436   0.965  1.00  0.00           S  
HETATM    7  O2  UNL     1       4.802  -0.839   0.954  1.00  0.00           O  
HETATM    8  O3  UNL     1       4.757   1.387   1.890  1.00  0.00           O  
HETATM    9  O4  UNL     1       3.933   1.065  -0.585  1.00  0.00           O  
HETATM   10  C5  UNL     1       0.753  -0.759   0.270  1.00  0.00           C  
HETATM   11  C6  UNL     1       1.396  -1.972   0.293  1.00  0.00           C  
HETATM   12  C7  UNL     1       0.896  -3.087  -0.349  1.00  0.00           C  
HETATM   13  C8  UNL     1      -0.293  -2.977  -1.039  1.00  0.00           C  
HETATM   14  C9  UNL     1      -0.940  -1.759  -1.064  1.00  0.00           C  
HETATM   15  C10 UNL     1      -0.455  -0.637  -0.429  1.00  0.00           C  
HETATM   16  C11 UNL     1      -1.082   0.595  -0.437  1.00  0.00           C  
HETATM   17  O5  UNL     1      -2.273   0.695  -1.132  1.00  0.00           O  
HETATM   18  S2  UNL     1      -3.778   0.401  -0.400  1.00  0.00           S  
HETATM   19  O6  UNL     1      -4.855   0.507  -1.435  1.00  0.00           O  
HETATM   20  O7  UNL     1      -4.036   1.401   0.708  1.00  0.00           O  
HETATM   21  O8  UNL     1      -3.864  -1.133   0.272  1.00  0.00           O  
HETATM   22  H1  UNL     1      -1.935   3.145   1.033  1.00  0.00           H  
HETATM   23  H2  UNL     1      -0.492   3.783   0.169  1.00  0.00           H  
HETATM   24  H3  UNL     1      -1.821   3.124  -0.800  1.00  0.00           H  
HETATM   25  H4  UNL     1       1.048   2.367   1.397  1.00  0.00           H  
HETATM   26  H5  UNL     1       4.772   0.942  -1.090  1.00  0.00           H  
HETATM   27  H6  UNL     1       2.325  -2.038   0.839  1.00  0.00           H  
HETATM   28  H7  UNL     1       1.416  -4.055  -0.326  1.00  0.00           H  
HETATM   29  H8  UNL     1      -0.730  -3.839  -1.567  1.00  0.00           H  
HETATM   30  H9  UNL     1      -1.871  -1.657  -1.600  1.00  0.00           H  
HETATM   31  H10 UNL     1      -4.269  -1.792  -0.349  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3    3   16
CONECT    3    4   25
CONECT    4    5   10   10
CONECT    5    6
CONECT    6    7    7    8    8
CONECT    6    9
CONECT    9   26
CONECT   10   11   15
CONECT   11   12   12   27
CONECT   12   13   28
CONECT   13   14   14   29
CONECT   14   15   30
CONECT   15   16   16
CONECT   16   17
CONECT   17   18
CONECT   18   19   19   20   20
CONECT   18   21
CONECT   21   31
END

HMDB0032723
     RDKit          3D
Menadiol disulfate
 31 32  0  0  0  0  0  0  0  0999 V2000
   -1.2880    2.9805    0.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5584    1.6935    0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6390    1.5123    0.8890 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2982    0.3218    0.9293 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4896    0.1875    1.6138 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0162    0.4358    0.9653 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.8020   -0.8389    0.9540 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7567    1.3871    1.8900 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9330    1.0651   -0.5846 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7534   -0.7587    0.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3960   -1.9724    0.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8964   -3.0873   -0.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2928   -2.9772   -1.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9404   -1.7588   -1.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4555   -0.6370   -0.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0817    0.5949   -0.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2735    0.6954   -1.1315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7777    0.4012   -0.3995 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.8551    0.5071   -1.4354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0360    1.4006    0.7083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8643   -1.1332    0.2717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9354    3.1453    1.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4922    3.7827    0.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8214    3.1238   -0.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0482    2.3674    1.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7723    0.9421   -1.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249   -2.0375    0.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4163   -4.0550   -0.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7302   -3.8388   -1.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8708   -1.6569   -1.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2690   -1.7923   -0.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  2  0
  6  9  1  0
  4 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  1  0
 18 19  2  0
 18 20  2  0
 18 21  1  0
 16  2  1  0
 15 10  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  9 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  1  0
 21 31  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Menadiol disulfuric acid	Generator
Menadiol disulphate	Generator
Menadiol disulphuric acid	Generator
2-Methyl-1,4-naphthylene bis(hydrogen sulfate)	HMDB
2-Methyl-1,4-naphthylene bis(hydrogen sulphate)	HMDB
Menadiol sodium sulfate, inn	HMDB
Menadiol sodium sulphate, inn	HMDB
[3-Methyl-4-(sulfooxy)naphthalen-1-yl]oxidanesulfonate	Generator
[3-Methyl-4-(sulphooxy)naphthalen-1-yl]oxidanesulphonate	Generator
[3-Methyl-4-(sulphooxy)naphthalen-1-yl]oxidanesulphonic acid	Generator

Chemical Formula

C₁₁H₁₀O₈S₂

Average Molecular Weight

334.322

Monoisotopic Molecular Weight

333.981708676

IUPAC Name

[2-methyl-4-(sulfooxy)naphthalen-1-yl]oxidanesulfonic acid

Traditional Name

[2-methyl-4-(sulfooxy)naphthalen-1-yl]oxidanesulfonic acid

CAS Registry Number

29520-22-7

SMILES

CC1=C(OS(O)(=O)=O)C2=CC=CC=C2C(OS(O)(=O)=O)=C1

InChI Identifier

InChI=1S/C11H10O8S2/c1-7-6-10(18-20(12,13)14)8-4-2-3-5-9(8)11(7)19-21(15,16)17/h2-6H,1H3,(H,12,13,14)(H,15,16,17)

InChI Key

JYJGXBHAXCGVHV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Naphthalenes

Sub Class

Not Available

Direct Parent

Naphthalenes

Alternative Parents

Substituents

Arylsulfate
Naphthalene
Sulfuric acid ester
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

Cellular substructure

Extracellular (HMDB: HMDB0032723)
Cytoplasm (HMDB: HMDB0032723)

Source

Exogenous

Food

Food (HMDB: HMDB0032723)

Process

Not Available

Role

Industrial application

Drug (HMDB: HMDB0032723)

Biological role

Nutrient

Nutrient (HMDB: HMDB0032723)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.22 g/L	ALOGPS
logP	-1.4	ALOGPS
logP	1.92	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	-2.5	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	127.2 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	71.49 m³·mol⁻¹	ChemAxon
Polarizability	28.77 Å³	ChemAxon
Number of Rings	2	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
DarkChem	[M+H]+	175.596	31661259
DarkChem	[M-H]-	170.317	31661259
DeepCCS	[M+H]+	172.709	30932474
DeepCCS	[M-H]-	170.351	30932474
DeepCCS	[M-2H]-	204.018	30932474
DeepCCS	[M+Na]+	179.693	30932474
AllCCS	[M+H]+	171.0	32859911
AllCCS	[M+H-H2O]+	167.7	32859911
AllCCS	[M+NH4]+	174.1	32859911
AllCCS	[M+Na]+	175.0	32859911
AllCCS	[M-H]-	162.3	32859911
AllCCS	[M+Na-2H]-	162.0	32859911
AllCCS	[M+HCOO]-	161.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Menadiol disulfate	CC1=C(OS(O)(=O)=O)C2=CC=CC=C2C(OS(O)(=O)=O)=C1	4965.4	Standard polar	33892256
Menadiol disulfate	CC1=C(OS(O)(=O)=O)C2=CC=CC=C2C(OS(O)(=O)=O)=C1	2294.8	Standard non polar	33892256
Menadiol disulfate	CC1=C(OS(O)(=O)=O)C2=CC=CC=C2C(OS(O)(=O)=O)=C1	2792.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Menadiol disulfate,1TMS,isomer #1	CC1=CC(OS(=O)(=O)O)=C2C=CC=CC2=C1OS(=O)(=O)O[Si](C)(C)C	2788.8	Semi standard non polar	33892256
Menadiol disulfate,1TMS,isomer #1	CC1=CC(OS(=O)(=O)O)=C2C=CC=CC2=C1OS(=O)(=O)O[Si](C)(C)C	2675.0	Standard non polar	33892256
Menadiol disulfate,1TMS,isomer #2	CC1=CC(OS(=O)(=O)O[Si](C)(C)C)=C2C=CC=CC2=C1OS(=O)(=O)O	2773.4	Semi standard non polar	33892256
Menadiol disulfate,1TMS,isomer #2	CC1=CC(OS(=O)(=O)O[Si](C)(C)C)=C2C=CC=CC2=C1OS(=O)(=O)O	2716.7	Standard non polar	33892256
Menadiol disulfate,2TMS,isomer #1	CC1=CC(OS(=O)(=O)O[Si](C)(C)C)=C2C=CC=CC2=C1OS(=O)(=O)O[Si](C)(C)C	2755.7	Semi standard non polar	33892256
Menadiol disulfate,2TMS,isomer #1	CC1=CC(OS(=O)(=O)O[Si](C)(C)C)=C2C=CC=CC2=C1OS(=O)(=O)O[Si](C)(C)C	2820.5	Standard non polar	33892256
Menadiol disulfate,1TBDMS,isomer #1	CC1=CC(OS(=O)(=O)O)=C2C=CC=CC2=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C	3044.5	Semi standard non polar	33892256
Menadiol disulfate,1TBDMS,isomer #1	CC1=CC(OS(=O)(=O)O)=C2C=CC=CC2=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C	2975.3	Standard non polar	33892256
Menadiol disulfate,1TBDMS,isomer #2	CC1=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C2C=CC=CC2=C1OS(=O)(=O)O	3037.1	Semi standard non polar	33892256
Menadiol disulfate,1TBDMS,isomer #2	CC1=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C2C=CC=CC2=C1OS(=O)(=O)O	2983.3	Standard non polar	33892256
Menadiol disulfate,2TBDMS,isomer #1	CC1=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C2C=CC=CC2=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C	3241.0	Semi standard non polar	33892256
Menadiol disulfate,2TBDMS,isomer #1	CC1=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C2C=CC=CC2=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C	3417.0	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Menadiol disulfate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-1394000000-f134cdc459d7acbb8cc8	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Menadiol disulfate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Menadiol disulfate 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 - Menadiol disulfate 10V, Positive-QTOF	splash10-001i-0019000000-a5a130b9cc505a6171d7	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Menadiol disulfate 20V, Positive-QTOF	splash10-052r-0394000000-02e2e6e0d0d2a9d6bf75	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Menadiol disulfate 40V, Positive-QTOF	splash10-000i-3690000000-363fcdc53fbc7a8ae28a	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Menadiol disulfate 10V, Negative-QTOF	splash10-001i-0019000000-11b21244e5088b0623ee	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Menadiol disulfate 20V, Negative-QTOF	splash10-0udi-0391000000-c99c0588e4b0c4b8994e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Menadiol disulfate 40V, Negative-QTOF	splash10-00e9-4960000000-b583bee5ea0e512f44d6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Menadiol disulfate 10V, Positive-QTOF	splash10-053r-0098000000-e2a1e086bf97a62c39ff	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Menadiol disulfate 20V, Positive-QTOF	splash10-00di-0910000000-eac215fda015ea128cf4	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Menadiol disulfate 40V, Positive-QTOF	splash10-0a4i-0910000000-ed1931fdcd7b69d6911e	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Menadiol disulfate 10V, Negative-QTOF	splash10-001i-0009000000-5106c3a98f3e49809ce7	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Menadiol disulfate 20V, Negative-QTOF	splash10-001j-4009000000-ddbefcc56ddf184f15f6	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Menadiol disulfate 40V, Negative-QTOF	splash10-0002-9000000000-b427a7756f10c58e2353	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB010684

KNApSAcK ID

Not Available

Chemspider ID

64257

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71103

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Menadiol disulfate (HMDB0032723)

MOL for HMDB0032723 (Menadiol disulfate)

3D MOL for HMDB0032723 (Menadiol disulfate)

3D SDF for HMDB0032723 (Menadiol disulfate)

3D-SDF for HMDB0032723 (Menadiol disulfate)

PDB for HMDB0032723 (Menadiol disulfate)

3D PDB for HMDB0032723 (Menadiol disulfate)

SMILES for HMDB0032723 (Menadiol disulfate)

INCHI for HMDB0032723 (Menadiol disulfate)

Structure for HMDB0032723 (Menadiol disulfate)

3D Structure for HMDB0032723 (Menadiol disulfate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra