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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 14:25:08 UTC

Update Date

2021-09-26 23:09:23 UTC

HMDB ID

HMDB0254935

Secondary Accession Numbers

None

Metabolite Identification

Common Name

6,6'-Methylenebis(2,2-dimethyl-4-methanesulfonic acid-1,2-dihydroquinoline)

Description

6,6'-Methylenebis(2,2-dimethyl-4-methanesulfonic acid-1,2-dihydroquinoline), also known as MTDQ-DA, belongs to the class of organic compounds known as hydroquinolones. Hydroquinolones are compounds containing a hydrogenated quinoline bearing a ketone group. Based on a literature review a significant number of articles have been published on 6,6'-Methylenebis(2,2-dimethyl-4-methanesulfonic acid-1,2-dihydroquinoline). This compound has been identified in human blood as reported by (PMID: 31557052 ). 6,6'-methylenebis(2,2-dimethyl-4-methanesulfonic acid-1,2-dihydroquinoline) is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 6,6'-Methylenebis(2,2-dimethyl-4-methanesulfonic acid-1,2-dihydroquinoline) 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


  Mrv1652309112116252D          

 35 38  0  0  0  0            999 V2000
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   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HMDB0254935
     RDKit          3D
6,6'-Methylenebis(2,2-dimethyl-4-methanesulfonic acid-1,2-dihydroquinoline)
 65 68  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309112116252D          

 35 38  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0254935

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)NC2=C(C=C(CC3=CC4=C(NC(C)(C)C=C4CS(O)(=O)=O)C=C3)C=C2)C(CS(O)(=O)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H30N2O6S2/c1-24(2)12-18(14-34(28,29)30)20-10-16(5-7-22(20)26-24)9-17-6-8-23-21(11-17)19(15-35(31,32)33)13-25(3,4)27-23/h5-8,10-13,26-27H,9,14-15H2,1-4H3,(H,28,29,30)(H,31,32,33)

> <INCHI_KEY>
QGIHIJVOMXWTKE-UHFFFAOYSA-N

> <FORMULA>
C25H30N2O6S2

> <MOLECULAR_WEIGHT>
518.64

> <EXACT_MASS>
518.154529042

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
53.264530823382906

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6-{[2,2-dimethyl-4-(sulfomethyl)-1,2-dihydroquinolin-6-yl]methyl}-2,2-dimethyl-1,2-dihydroquinolin-4-yl)methanesulfonic acid

> <ALOGPS_LOGP>
0.83

> <JCHEM_LOGP>
1.5065778128451675

> <ALOGPS_LOGS>
-4.48

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-0.3958878936592276

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.000732696314535

> <JCHEM_PKA_STRONGEST_BASIC>
4.171726755339569

> <JCHEM_POLAR_SURFACE_AREA>
132.79999999999998

> <JCHEM_REFRACTIVITY>
140.94460000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.71e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6-{[2,2-dimethyl-4-(sulfomethyl)-1H-quinolin-6-yl]methyl}-2,2-dimethyl-1H-quinolin-4-yl)methanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254935
     RDKit          3D
6,6'-Methylenebis(2,2-dimethyl-4-methanesulfonic acid-1,2-dihydroquinoline)
 65 68  0  0  0  0  0  0  0  0999 V2000
    5.5465    0.7955   -2.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2536   -0.3463   -1.5436 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4173   -1.3380   -1.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2183    0.1589   -0.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2446    0.0102    0.7035 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2784    0.5397    2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7830    1.3826    2.3877 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.9806    0.4796    2.3126 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8036    1.9652    3.7978 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0475    2.6896    1.3676 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0435   -0.7370    0.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9819   -0.9258    1.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8436   -1.6098    0.7378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3162   -1.8339    1.6267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3185   -0.7546    1.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3539    0.3751    2.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3458    1.3377    2.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3160    1.1664    1.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2964    0.0308    0.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3186   -0.9070    0.5636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2876   -0.1288   -0.6886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3378   -1.2984   -1.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9039   -2.7878   -0.8066 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.2706   -3.1413    0.4768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4233   -2.6059   -0.5489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8654   -4.0657   -1.9270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1701    0.8422   -0.8855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2624    2.0974   -0.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0102    3.2349   -1.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7063    2.2472    0.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3454    2.1441    0.9813 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7922   -2.1136   -0.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8324   -1.9462   -1.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9760   -1.2487   -1.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0656   -1.0599   -1.9256 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6537    0.9995   -2.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3082    0.5485   -3.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0609    1.7285   -2.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1313   -2.3209   -1.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7152   -1.4080   -2.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2517   -0.8582   -1.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1113    0.7154    0.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3826    1.1007    2.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2802   -0.3643    2.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3509    3.3844    1.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0411   -0.5298    2.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8337   -2.7905    1.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0067   -1.9585    2.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5840    0.4984    3.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3785    2.2296    2.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2913   -1.7668   -0.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0535   -1.0930   -2.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3635   -1.4624   -2.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3610   -3.7979   -2.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9002    0.7145   -1.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9573    3.3789   -1.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2567    2.9162   -1.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6435    4.1421   -0.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9892    3.3273    0.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8248    1.9401    1.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3661    1.6245   -0.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4190    2.9100    1.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1071   -2.6633   -0.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7836   -2.3452   -2.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0053   -1.4482   -2.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  2  0
  7 10  1  0
  5 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  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
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  2  0
 23 26  1  0
 21 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 13 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35  2  1  0
 34 11  1  0
 20 15  1  0
 31 18  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  6 43  1  0
  6 44  1  0
 10 45  1  0
 12 46  1  0
 14 47  1  0
 14 48  1  0
 16 49  1  0
 17 50  1  0
 20 51  1  0
 22 52  1  0
 22 53  1  0
 26 54  1  0
 27 55  1  0
 29 56  1  0
 29 57  1  0
 29 58  1  0
 30 59  1  0
 30 60  1  0
 30 61  1  0
 31 62  1  0
 32 63  1  0
 33 64  1  0
 35 65  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -9.862   0.677   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.002  -3.080   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      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -8.002   0.000   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       2.667  -0.000   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   24  S   UNK     0       4.001  -5.390   0.000  0.00  0.00           S+0
HETATM   25  O   UNK     0       5.335  -6.160   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       3.231  -6.724   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       4.771  -4.056   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       4.817   0.536   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.540  -0.716   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   31  S   UNK     0      -9.336  -5.390   0.000  0.00  0.00           S+0
HETATM   32  O   UNK     0     -10.106  -4.056   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -8.566  -6.724   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0     -10.669  -6.160   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0     -10.852  -1.037   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7   35                                             
CONECT    3    2    4                                                       
CONECT    4    3    5   30                                                  
CONECT    5    4    6   11                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10    5                                                       
CONECT   12   10   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   22                                                  
CONECT   16   15   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17   13                                                       
CONECT   19   16   20                                                       
CONECT   20   19   21   28   29                                             
CONECT   21   20   22                                                       
CONECT   22   21   15   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24                                                            
CONECT   28   20                                                            
CONECT   29   20                                                            
CONECT   30    4   31                                                       
CONECT   31   30   32   33   34                                             
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   31                                                            
CONECT   35    2                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   76    0
END

COMPND    HMDB0254935
HETATM    1  C1  UNL     1       5.546   0.795  -2.494  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.254  -0.346  -1.544  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.417  -1.338  -1.602  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.218   0.159  -0.148  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.245   0.010   0.704  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.278   0.540   2.075  1.00  0.00           C  
HETATM    7  S1  UNL     1       5.783   1.383   2.388  1.00  0.00           S  
HETATM    8  O1  UNL     1       6.981   0.480   2.313  1.00  0.00           O  
HETATM    9  O2  UNL     1       5.804   1.965   3.798  1.00  0.00           O  
HETATM   10  O3  UNL     1       6.047   2.690   1.368  1.00  0.00           O  
HETATM   11  C7  UNL     1       3.043  -0.737   0.248  1.00  0.00           C  
HETATM   12  C8  UNL     1       1.982  -0.926   1.105  1.00  0.00           C  
HETATM   13  C9  UNL     1       0.844  -1.610   0.738  1.00  0.00           C  
HETATM   14  C10 UNL     1      -0.316  -1.834   1.627  1.00  0.00           C  
HETATM   15  C11 UNL     1      -1.319  -0.755   1.530  1.00  0.00           C  
HETATM   16  C12 UNL     1      -1.354   0.375   2.298  1.00  0.00           C  
HETATM   17  C13 UNL     1      -2.346   1.338   2.126  1.00  0.00           C  
HETATM   18  C14 UNL     1      -3.316   1.166   1.173  1.00  0.00           C  
HETATM   19  C15 UNL     1      -3.296   0.031   0.389  1.00  0.00           C  
HETATM   20  C16 UNL     1      -2.319  -0.907   0.564  1.00  0.00           C  
HETATM   21  C17 UNL     1      -4.288  -0.129  -0.689  1.00  0.00           C  
HETATM   22  C18 UNL     1      -4.338  -1.298  -1.576  1.00  0.00           C  
HETATM   23  S2  UNL     1      -4.904  -2.788  -0.807  1.00  0.00           S  
HETATM   24  O4  UNL     1      -4.271  -3.141   0.477  1.00  0.00           O  
HETATM   25  O5  UNL     1      -6.423  -2.606  -0.549  1.00  0.00           O  
HETATM   26  O6  UNL     1      -4.865  -4.066  -1.927  1.00  0.00           O  
HETATM   27  C19 UNL     1      -5.170   0.842  -0.886  1.00  0.00           C  
HETATM   28  C20 UNL     1      -5.262   2.097  -0.116  1.00  0.00           C  
HETATM   29  C21 UNL     1      -5.010   3.235  -1.109  1.00  0.00           C  
HETATM   30  C22 UNL     1      -6.706   2.247   0.327  1.00  0.00           C  
HETATM   31  N1  UNL     1      -4.345   2.144   0.981  1.00  0.00           N  
HETATM   32  C23 UNL     1       0.792  -2.114  -0.542  1.00  0.00           C  
HETATM   33  C24 UNL     1       1.832  -1.946  -1.429  1.00  0.00           C  
HETATM   34  C25 UNL     1       2.976  -1.249  -1.033  1.00  0.00           C  
HETATM   35  N2  UNL     1       4.066  -1.060  -1.926  1.00  0.00           N  
HETATM   36  H1  UNL     1       6.654   0.999  -2.459  1.00  0.00           H  
HETATM   37  H2  UNL     1       5.308   0.548  -3.536  1.00  0.00           H  
HETATM   38  H3  UNL     1       5.061   1.728  -2.142  1.00  0.00           H  
HETATM   39  H4  UNL     1       6.131  -2.321  -1.190  1.00  0.00           H  
HETATM   40  H5  UNL     1       6.715  -1.408  -2.676  1.00  0.00           H  
HETATM   41  H6  UNL     1       7.252  -0.858  -1.045  1.00  0.00           H  
HETATM   42  H7  UNL     1       6.111   0.715   0.197  1.00  0.00           H  
HETATM   43  H8  UNL     1       3.383   1.101   2.361  1.00  0.00           H  
HETATM   44  H9  UNL     1       4.280  -0.364   2.756  1.00  0.00           H  
HETATM   45  H10 UNL     1       5.351   3.384   1.471  1.00  0.00           H  
HETATM   46  H11 UNL     1       2.041  -0.530   2.087  1.00  0.00           H  
HETATM   47  H12 UNL     1      -0.834  -2.790   1.366  1.00  0.00           H  
HETATM   48  H13 UNL     1      -0.007  -1.958   2.690  1.00  0.00           H  
HETATM   49  H14 UNL     1      -0.584   0.498   3.046  1.00  0.00           H  
HETATM   50  H15 UNL     1      -2.378   2.230   2.726  1.00  0.00           H  
HETATM   51  H16 UNL     1      -2.291  -1.767  -0.096  1.00  0.00           H  
HETATM   52  H17 UNL     1      -5.054  -1.093  -2.409  1.00  0.00           H  
HETATM   53  H18 UNL     1      -3.363  -1.462  -2.107  1.00  0.00           H  
HETATM   54  H19 UNL     1      -4.361  -3.798  -2.735  1.00  0.00           H  
HETATM   55  H20 UNL     1      -5.900   0.714  -1.685  1.00  0.00           H  
HETATM   56  H21 UNL     1      -5.957   3.379  -1.676  1.00  0.00           H  
HETATM   57  H22 UNL     1      -4.257   2.916  -1.867  1.00  0.00           H  
HETATM   58  H23 UNL     1      -4.643   4.142  -0.621  1.00  0.00           H  
HETATM   59  H24 UNL     1      -6.989   3.327   0.282  1.00  0.00           H  
HETATM   60  H25 UNL     1      -6.825   1.940   1.390  1.00  0.00           H  
HETATM   61  H26 UNL     1      -7.366   1.625  -0.282  1.00  0.00           H  
HETATM   62  H27 UNL     1      -4.419   2.910   1.670  1.00  0.00           H  
HETATM   63  H28 UNL     1      -0.107  -2.663  -0.857  1.00  0.00           H  
HETATM   64  H29 UNL     1       1.784  -2.345  -2.432  1.00  0.00           H  
HETATM   65  H30 UNL     1       4.005  -1.448  -2.885  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3    4   35
CONECT    3   39   40   41
CONECT    4    5    5   42
CONECT    5    6   11
CONECT    6    7   43   44
CONECT    7    8    8    9    9
CONECT    7   10
CONECT   10   45
CONECT   11   12   12   34
CONECT   12   13   46
CONECT   13   14   32   32
CONECT   14   15   47   48
CONECT   15   16   16   20
CONECT   16   17   49
CONECT   17   18   18   50
CONECT   18   19   31
CONECT   19   20   20   21
CONECT   20   51
CONECT   21   22   27   27
CONECT   22   23   52   53
CONECT   23   24   24   25   25
CONECT   23   26
CONECT   26   54
CONECT   27   28   55
CONECT   28   29   30   31
CONECT   29   56   57   58
CONECT   30   59   60   61
CONECT   31   62
CONECT   32   33   63
CONECT   33   34   34   64
CONECT   34   35
CONECT   35   65
END

HMDB0254935
     RDKit          3D
6,6'-Methylenebis(2,2-dimethyl-4-methanesulfonic acid-1,2-dihydroquinoline)
 65 68  0  0  0  0  0  0  0  0999 V2000
    5.5465    0.7955   -2.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2536   -0.3463   -1.5436 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4173   -1.3380   -1.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2183    0.1589   -0.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2446    0.0102    0.7035 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2784    0.5397    2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7830    1.3826    2.3877 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.9806    0.4796    2.3126 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8036    1.9652    3.7978 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0475    2.6896    1.3676 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0435   -0.7370    0.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9819   -0.9258    1.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8436   -1.6098    0.7378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3162   -1.8339    1.6267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3185   -0.7546    1.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3539    0.3751    2.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3458    1.3377    2.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3160    1.1664    1.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2964    0.0308    0.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3186   -0.9070    0.5636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2876   -0.1288   -0.6886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3378   -1.2984   -1.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9039   -2.7878   -0.8066 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.2706   -3.1413    0.4768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4233   -2.6059   -0.5489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8654   -4.0657   -1.9270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1701    0.8422   -0.8855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2624    2.0974   -0.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0102    3.2349   -1.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7063    2.2472    0.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3454    2.1441    0.9813 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7922   -2.1136   -0.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8324   -1.9462   -1.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9760   -1.2487   -1.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0656   -1.0599   -1.9256 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6537    0.9995   -2.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3082    0.5485   -3.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0609    1.7285   -2.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1313   -2.3209   -1.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7152   -1.4080   -2.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2517   -0.8582   -1.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1113    0.7154    0.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3826    1.1007    2.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2802   -0.3643    2.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3509    3.3844    1.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0411   -0.5298    2.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8337   -2.7905    1.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0067   -1.9585    2.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5840    0.4984    3.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3785    2.2296    2.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2913   -1.7668   -0.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0535   -1.0930   -2.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3635   -1.4624   -2.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3610   -3.7979   -2.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9002    0.7145   -1.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9573    3.3789   -1.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2567    2.9162   -1.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6435    4.1421   -0.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9892    3.3273    0.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8248    1.9401    1.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3661    1.6245   -0.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4190    2.9100    1.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1071   -2.6633   -0.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7836   -2.3452   -2.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0053   -1.4482   -2.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  2  0
  7 10  1  0
  5 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  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
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  2  0
 23 26  1  0
 21 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 13 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35  2  1  0
 34 11  1  0
 20 15  1  0
 31 18  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  6 43  1  0
  6 44  1  0
 10 45  1  0
 12 46  1  0
 14 47  1  0
 14 48  1  0
 16 49  1  0
 17 50  1  0
 20 51  1  0
 22 52  1  0
 22 53  1  0
 26 54  1  0
 27 55  1  0
 29 56  1  0
 29 57  1  0
 29 58  1  0
 30 59  1  0
 30 60  1  0
 30 61  1  0
 31 62  1  0
 32 63  1  0
 33 64  1  0
 35 65  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
6,6'-Methylenebis(2,2-dimethyl-4-methanesulfonate-1,2-dihydroquinoline)	Generator
6,6'-Methylenebis(2,2-dimethyl-4-methanesulphonate-1,2-dihydroquinoline)	Generator
6,6'-Methylenebis(2,2-dimethyl-4-methanesulphonic acid-1,2-dihydroquinoline)	Generator
6,6'-Methylenebis(2,2-dimethyl-4-methanesulfonic acid-1,2-dihydroquinoline), di-na salt	HMDB
MTDQ-DA	HMDB
MTDQ-DS	HMDB

Chemical Formula

C₂₅H₃₀N₂O₆S₂

Average Molecular Weight

518.64

Monoisotopic Molecular Weight

518.154529042

IUPAC Name

(6-{[2,2-dimethyl-4-(sulfomethyl)-1,2-dihydroquinolin-6-yl]methyl}-2,2-dimethyl-1,2-dihydroquinolin-4-yl)methanesulfonic acid

Traditional Name

(6-{[2,2-dimethyl-4-(sulfomethyl)-1H-quinolin-6-yl]methyl}-2,2-dimethyl-1H-quinolin-4-yl)methanesulfonic acid

CAS Registry Number

Not Available

SMILES

CC1(C)NC2=C(C=C(CC3=CC4=C(NC(C)(C)C=C4CS(O)(=O)=O)C=C3)C=C2)C(CS(O)(=O)=O)=C1

InChI Identifier

InChI=1S/C25H30N2O6S2/c1-24(2)12-18(14-34(28,29)30)20-10-16(5-7-22(20)26-24)9-17-6-8-23-21(11-17)19(15-35(31,32)33)13-25(3,4)27-23/h5-8,10-13,26-27H,9,14-15H2,1-4H3,(H,28,29,30)(H,31,32,33)

InChI Key

QGIHIJVOMXWTKE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroquinolones. Hydroquinolones are compounds containing a hydrogenated quinoline bearing a ketone group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Quinolones and derivatives

Direct Parent

Hydroquinolones

Alternative Parents

Substituents

Dihydroquinolone
Dihydroquinoline
Secondary aliphatic/aromatic amine
Benzenoid
Organic sulfonic acid or derivatives
Alkanesulfonic acid
Sulfonyl
Organosulfonic acid
Organosulfonic acid or derivatives
Secondary amine
Azacycle
Amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organosulfur compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.83	ALOGPS
logP	1.51	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	-1	ChemAxon
pKa (Strongest Basic)	4.17	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	132.8 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	140.94 m³·mol⁻¹	ChemAxon
Polarizability	53.26 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	220.964	30932474
DeepCCS	[M-H]-	218.569	30932474
DeepCCS	[M-2H]-	251.452	30932474
DeepCCS	[M+Na]+	227.409	30932474
AllCCS	[M+H]+	221.0	32859911
AllCCS	[M+H-H2O]+	219.1	32859911
AllCCS	[M+NH4]+	222.9	32859911
AllCCS	[M+Na]+	223.4	32859911
AllCCS	[M-H]-	221.7	32859911
AllCCS	[M+Na-2H]-	223.2	32859911
AllCCS	[M+HCOO]-	224.9	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	11.8409 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.07 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2494.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	167.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	154.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	152.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	70.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	328.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	515.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	360.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1007.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	471.9 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1224.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	293.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	274.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	241.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	187.5 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6,6'-Methylenebis(2,2-dimethyl-4-methanesulfonic acid-1,2-dihydroquinoline)	CC1(C)NC2=C(C=C(CC3=CC4=C(NC(C)(C)C=C4CS(O)(=O)=O)C=C3)C=C2)C(CS(O)(=O)=O)=C1	7923.1	Standard polar	33892256
6,6'-Methylenebis(2,2-dimethyl-4-methanesulfonic acid-1,2-dihydroquinoline)	CC1(C)NC2=C(C=C(CC3=CC4=C(NC(C)(C)C=C4CS(O)(=O)=O)C=C3)C=C2)C(CS(O)(=O)=O)=C1	4054.1	Standard non polar	33892256
6,6'-Methylenebis(2,2-dimethyl-4-methanesulfonic acid-1,2-dihydroquinoline)	CC1(C)NC2=C(C=C(CC3=CC4=C(NC(C)(C)C=C4CS(O)(=O)=O)C=C3)C=C2)C(CS(O)(=O)=O)=C1	4394.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
6,6'-Methylenebis(2,2-dimethyl-4-methanesulfonic acid-1,2-dihydroquinoline),1TMS,isomer #1	CC1(C)C=C(CS(=O)(=O)O)C2=CC(CC3=CC=C4NC(C)(C)C=C(CS(=O)(=O)O[Si](C)(C)C)C4=C3)=CC=C2N1	4416.2	Semi standard non polar	33892256
6,6'-Methylenebis(2,2-dimethyl-4-methanesulfonic acid-1,2-dihydroquinoline),1TMS,isomer #1	CC1(C)C=C(CS(=O)(=O)O)C2=CC(CC3=CC=C4NC(C)(C)C=C(CS(=O)(=O)O[Si](C)(C)C)C4=C3)=CC=C2N1	4463.2	Standard non polar	33892256
6,6'-Methylenebis(2,2-dimethyl-4-methanesulfonic acid-1,2-dihydroquinoline),1TMS,isomer #1	CC1(C)C=C(CS(=O)(=O)O)C2=CC(CC3=CC=C4NC(C)(C)C=C(CS(=O)(=O)O[Si](C)(C)C)C4=C3)=CC=C2N1	6156.3	Standard polar	33892256
6,6'-Methylenebis(2,2-dimethyl-4-methanesulfonic acid-1,2-dihydroquinoline),1TMS,isomer #2	CC1(C)C=C(CS(=O)(=O)O)C2=CC(CC3=CC=C4C(=C3)C(CS(=O)(=O)O)=CC(C)(C)N4[Si](C)(C)C)=CC=C2N1	4373.6	Semi standard non polar	33892256
6,6'-Methylenebis(2,2-dimethyl-4-methanesulfonic acid-1,2-dihydroquinoline),1TMS,isomer #2	CC1(C)C=C(CS(=O)(=O)O)C2=CC(CC3=CC=C4C(=C3)C(CS(=O)(=O)O)=CC(C)(C)N4[Si](C)(C)C)=CC=C2N1	4495.1	Standard non polar	33892256
6,6'-Methylenebis(2,2-dimethyl-4-methanesulfonic acid-1,2-dihydroquinoline),1TMS,isomer #2	CC1(C)C=C(CS(=O)(=O)O)C2=CC(CC3=CC=C4C(=C3)C(CS(=O)(=O)O)=CC(C)(C)N4[Si](C)(C)C)=CC=C2N1	6140.2	Standard polar	33892256
6,6'-Methylenebis(2,2-dimethyl-4-methanesulfonic acid-1,2-dihydroquinoline),2TMS,isomer #1	CC1(C)C=C(CS(=O)(=O)O[Si](C)(C)C)C2=CC(CC3=CC=C4NC(C)(C)C=C(CS(=O)(=O)O[Si](C)(C)C)C4=C3)=CC=C2N1	4369.6	Semi standard non polar	33892256
6,6'-Methylenebis(2,2-dimethyl-4-methanesulfonic acid-1,2-dihydroquinoline),2TMS,isomer #1	CC1(C)C=C(CS(=O)(=O)O[Si](C)(C)C)C2=CC(CC3=CC=C4NC(C)(C)C=C(CS(=O)(=O)O[Si](C)(C)C)C4=C3)=CC=C2N1	4586.8	Standard non polar	33892256
6,6'-Methylenebis(2,2-dimethyl-4-methanesulfonic acid-1,2-dihydroquinoline),2TMS,isomer #1	CC1(C)C=C(CS(=O)(=O)O[Si](C)(C)C)C2=CC(CC3=CC=C4NC(C)(C)C=C(CS(=O)(=O)O[Si](C)(C)C)C4=C3)=CC=C2N1	5874.2	Standard polar	33892256
6,6'-Methylenebis(2,2-dimethyl-4-methanesulfonic acid-1,2-dihydroquinoline),2TMS,isomer #2	CC1(C)C=C(CS(=O)(=O)O)C2=CC(CC3=CC=C4C(=C3)C(CS(=O)(=O)O[Si](C)(C)C)=CC(C)(C)N4[Si](C)(C)C)=CC=C2N1	4325.8	Semi standard non polar	33892256
6,6'-Methylenebis(2,2-dimethyl-4-methanesulfonic acid-1,2-dihydroquinoline),2TMS,isomer #2	CC1(C)C=C(CS(=O)(=O)O)C2=CC(CC3=CC=C4C(=C3)C(CS(=O)(=O)O[Si](C)(C)C)=CC(C)(C)N4[Si](C)(C)C)=CC=C2N1	4634.7	Standard non polar	33892256
6,6'-Methylenebis(2,2-dimethyl-4-methanesulfonic acid-1,2-dihydroquinoline),2TMS,isomer #2	CC1(C)C=C(CS(=O)(=O)O)C2=CC(CC3=CC=C4C(=C3)C(CS(=O)(=O)O[Si](C)(C)C)=CC(C)(C)N4[Si](C)(C)C)=CC=C2N1	5835.5	Standard polar	33892256
6,6'-Methylenebis(2,2-dimethyl-4-methanesulfonic acid-1,2-dihydroquinoline),2TMS,isomer #3	CC1(C)C=C(CS(=O)(=O)O[Si](C)(C)C)C2=CC(CC3=CC=C4C(=C3)C(CS(=O)(=O)O)=CC(C)(C)N4[Si](C)(C)C)=CC=C2N1	4328.7	Semi standard non polar	33892256
6,6'-Methylenebis(2,2-dimethyl-4-methanesulfonic acid-1,2-dihydroquinoline),2TMS,isomer #3	CC1(C)C=C(CS(=O)(=O)O[Si](C)(C)C)C2=CC(CC3=CC=C4C(=C3)C(CS(=O)(=O)O)=CC(C)(C)N4[Si](C)(C)C)=CC=C2N1	4634.4	Standard non polar	33892256
6,6'-Methylenebis(2,2-dimethyl-4-methanesulfonic acid-1,2-dihydroquinoline),2TMS,isomer #3	CC1(C)C=C(CS(=O)(=O)O[Si](C)(C)C)C2=CC(CC3=CC=C4C(=C3)C(CS(=O)(=O)O)=CC(C)(C)N4[Si](C)(C)C)=CC=C2N1	5834.3	Standard polar	33892256
6,6'-Methylenebis(2,2-dimethyl-4-methanesulfonic acid-1,2-dihydroquinoline),2TMS,isomer #4	CC1(C)C=C(CS(=O)(=O)O)C2=CC(CC3=CC=C4C(=C3)C(CS(=O)(=O)O)=CC(C)(C)N4[Si](C)(C)C)=CC=C2N1[Si](C)(C)C	4276.3	Semi standard non polar	33892256
6,6'-Methylenebis(2,2-dimethyl-4-methanesulfonic acid-1,2-dihydroquinoline),2TMS,isomer #4	CC1(C)C=C(CS(=O)(=O)O)C2=CC(CC3=CC=C4C(=C3)C(CS(=O)(=O)O)=CC(C)(C)N4[Si](C)(C)C)=CC=C2N1[Si](C)(C)C	4678.6	Standard non polar	33892256
6,6'-Methylenebis(2,2-dimethyl-4-methanesulfonic acid-1,2-dihydroquinoline),2TMS,isomer #4	CC1(C)C=C(CS(=O)(=O)O)C2=CC(CC3=CC=C4C(=C3)C(CS(=O)(=O)O)=CC(C)(C)N4[Si](C)(C)C)=CC=C2N1[Si](C)(C)C	5766.6	Standard polar	33892256
6,6'-Methylenebis(2,2-dimethyl-4-methanesulfonic acid-1,2-dihydroquinoline),3TMS,isomer #1	CC1(C)C=C(CS(=O)(=O)O[Si](C)(C)C)C2=CC(CC3=CC=C4C(=C3)C(CS(=O)(=O)O[Si](C)(C)C)=CC(C)(C)N4[Si](C)(C)C)=CC=C2N1	4284.9	Semi standard non polar	33892256
6,6'-Methylenebis(2,2-dimethyl-4-methanesulfonic acid-1,2-dihydroquinoline),3TMS,isomer #1	CC1(C)C=C(CS(=O)(=O)O[Si](C)(C)C)C2=CC(CC3=CC=C4C(=C3)C(CS(=O)(=O)O[Si](C)(C)C)=CC(C)(C)N4[Si](C)(C)C)=CC=C2N1	4748.9	Standard non polar	33892256
6,6'-Methylenebis(2,2-dimethyl-4-methanesulfonic acid-1,2-dihydroquinoline),3TMS,isomer #1	CC1(C)C=C(CS(=O)(=O)O[Si](C)(C)C)C2=CC(CC3=CC=C4C(=C3)C(CS(=O)(=O)O[Si](C)(C)C)=CC(C)(C)N4[Si](C)(C)C)=CC=C2N1	5567.8	Standard polar	33892256
6,6'-Methylenebis(2,2-dimethyl-4-methanesulfonic acid-1,2-dihydroquinoline),3TMS,isomer #2	CC1(C)C=C(CS(=O)(=O)O)C2=CC(CC3=CC=C4C(=C3)C(CS(=O)(=O)O[Si](C)(C)C)=CC(C)(C)N4[Si](C)(C)C)=CC=C2N1[Si](C)(C)C	4261.2	Semi standard non polar	33892256
6,6'-Methylenebis(2,2-dimethyl-4-methanesulfonic acid-1,2-dihydroquinoline),3TMS,isomer #2	CC1(C)C=C(CS(=O)(=O)O)C2=CC(CC3=CC=C4C(=C3)C(CS(=O)(=O)O[Si](C)(C)C)=CC(C)(C)N4[Si](C)(C)C)=CC=C2N1[Si](C)(C)C	4801.1	Standard non polar	33892256
6,6'-Methylenebis(2,2-dimethyl-4-methanesulfonic acid-1,2-dihydroquinoline),3TMS,isomer #2	CC1(C)C=C(CS(=O)(=O)O)C2=CC(CC3=CC=C4C(=C3)C(CS(=O)(=O)O[Si](C)(C)C)=CC(C)(C)N4[Si](C)(C)C)=CC=C2N1[Si](C)(C)C	5491.0	Standard polar	33892256
6,6'-Methylenebis(2,2-dimethyl-4-methanesulfonic acid-1,2-dihydroquinoline),4TMS,isomer #1	CC1(C)C=C(CS(=O)(=O)O[Si](C)(C)C)C2=CC(CC3=CC=C4C(=C3)C(CS(=O)(=O)O[Si](C)(C)C)=CC(C)(C)N4[Si](C)(C)C)=CC=C2N1[Si](C)(C)C	4258.4	Semi standard non polar	33892256
6,6'-Methylenebis(2,2-dimethyl-4-methanesulfonic acid-1,2-dihydroquinoline),4TMS,isomer #1	CC1(C)C=C(CS(=O)(=O)O[Si](C)(C)C)C2=CC(CC3=CC=C4C(=C3)C(CS(=O)(=O)O[Si](C)(C)C)=CC(C)(C)N4[Si](C)(C)C)=CC=C2N1[Si](C)(C)C	4912.3	Standard non polar	33892256
6,6'-Methylenebis(2,2-dimethyl-4-methanesulfonic acid-1,2-dihydroquinoline),4TMS,isomer #1	CC1(C)C=C(CS(=O)(=O)O[Si](C)(C)C)C2=CC(CC3=CC=C4C(=C3)C(CS(=O)(=O)O[Si](C)(C)C)=CC(C)(C)N4[Si](C)(C)C)=CC=C2N1[Si](C)(C)C	5251.7	Standard polar	33892256
6,6'-Methylenebis(2,2-dimethyl-4-methanesulfonic acid-1,2-dihydroquinoline),1TBDMS,isomer #1	CC1(C)C=C(CS(=O)(=O)O)C2=CC(CC3=CC=C4NC(C)(C)C=C(CS(=O)(=O)O[Si](C)(C)C(C)(C)C)C4=C3)=CC=C2N1	4620.9	Semi standard non polar	33892256
6,6'-Methylenebis(2,2-dimethyl-4-methanesulfonic acid-1,2-dihydroquinoline),1TBDMS,isomer #1	CC1(C)C=C(CS(=O)(=O)O)C2=CC(CC3=CC=C4NC(C)(C)C=C(CS(=O)(=O)O[Si](C)(C)C(C)(C)C)C4=C3)=CC=C2N1	4714.2	Standard non polar	33892256
6,6'-Methylenebis(2,2-dimethyl-4-methanesulfonic acid-1,2-dihydroquinoline),1TBDMS,isomer #1	CC1(C)C=C(CS(=O)(=O)O)C2=CC(CC3=CC=C4NC(C)(C)C=C(CS(=O)(=O)O[Si](C)(C)C(C)(C)C)C4=C3)=CC=C2N1	6191.7	Standard polar	33892256
6,6'-Methylenebis(2,2-dimethyl-4-methanesulfonic acid-1,2-dihydroquinoline),1TBDMS,isomer #2	CC1(C)C=C(CS(=O)(=O)O)C2=CC(CC3=CC=C4C(=C3)C(CS(=O)(=O)O)=CC(C)(C)N4[Si](C)(C)C(C)(C)C)=CC=C2N1	4580.6	Semi standard non polar	33892256
6,6'-Methylenebis(2,2-dimethyl-4-methanesulfonic acid-1,2-dihydroquinoline),1TBDMS,isomer #2	CC1(C)C=C(CS(=O)(=O)O)C2=CC(CC3=CC=C4C(=C3)C(CS(=O)(=O)O)=CC(C)(C)N4[Si](C)(C)C(C)(C)C)=CC=C2N1	4755.9	Standard non polar	33892256
6,6'-Methylenebis(2,2-dimethyl-4-methanesulfonic acid-1,2-dihydroquinoline),1TBDMS,isomer #2	CC1(C)C=C(CS(=O)(=O)O)C2=CC(CC3=CC=C4C(=C3)C(CS(=O)(=O)O)=CC(C)(C)N4[Si](C)(C)C(C)(C)C)=CC=C2N1	6161.3	Standard polar	33892256
6,6'-Methylenebis(2,2-dimethyl-4-methanesulfonic acid-1,2-dihydroquinoline),2TBDMS,isomer #1	CC1(C)C=C(CS(=O)(=O)O[Si](C)(C)C(C)(C)C)C2=CC(CC3=CC=C4NC(C)(C)C=C(CS(=O)(=O)O[Si](C)(C)C(C)(C)C)C4=C3)=CC=C2N1	4769.0	Semi standard non polar	33892256
6,6'-Methylenebis(2,2-dimethyl-4-methanesulfonic acid-1,2-dihydroquinoline),2TBDMS,isomer #1	CC1(C)C=C(CS(=O)(=O)O[Si](C)(C)C(C)(C)C)C2=CC(CC3=CC=C4NC(C)(C)C=C(CS(=O)(=O)O[Si](C)(C)C(C)(C)C)C4=C3)=CC=C2N1	5082.9	Standard non polar	33892256
6,6'-Methylenebis(2,2-dimethyl-4-methanesulfonic acid-1,2-dihydroquinoline),2TBDMS,isomer #1	CC1(C)C=C(CS(=O)(=O)O[Si](C)(C)C(C)(C)C)C2=CC(CC3=CC=C4NC(C)(C)C=C(CS(=O)(=O)O[Si](C)(C)C(C)(C)C)C4=C3)=CC=C2N1	5913.6	Standard polar	33892256
6,6'-Methylenebis(2,2-dimethyl-4-methanesulfonic acid-1,2-dihydroquinoline),2TBDMS,isomer #2	CC1(C)C=C(CS(=O)(=O)O)C2=CC(CC3=CC=C4C(=C3)C(CS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC(C)(C)N4[Si](C)(C)C(C)(C)C)=CC=C2N1	4730.8	Semi standard non polar	33892256
6,6'-Methylenebis(2,2-dimethyl-4-methanesulfonic acid-1,2-dihydroquinoline),2TBDMS,isomer #2	CC1(C)C=C(CS(=O)(=O)O)C2=CC(CC3=CC=C4C(=C3)C(CS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC(C)(C)N4[Si](C)(C)C(C)(C)C)=CC=C2N1	5121.3	Standard non polar	33892256
6,6'-Methylenebis(2,2-dimethyl-4-methanesulfonic acid-1,2-dihydroquinoline),2TBDMS,isomer #2	CC1(C)C=C(CS(=O)(=O)O)C2=CC(CC3=CC=C4C(=C3)C(CS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC(C)(C)N4[Si](C)(C)C(C)(C)C)=CC=C2N1	5852.2	Standard polar	33892256
6,6'-Methylenebis(2,2-dimethyl-4-methanesulfonic acid-1,2-dihydroquinoline),2TBDMS,isomer #3	CC1(C)C=C(CS(=O)(=O)O[Si](C)(C)C(C)(C)C)C2=CC(CC3=CC=C4C(=C3)C(CS(=O)(=O)O)=CC(C)(C)N4[Si](C)(C)C(C)(C)C)=CC=C2N1	4730.2	Semi standard non polar	33892256
6,6'-Methylenebis(2,2-dimethyl-4-methanesulfonic acid-1,2-dihydroquinoline),2TBDMS,isomer #3	CC1(C)C=C(CS(=O)(=O)O[Si](C)(C)C(C)(C)C)C2=CC(CC3=CC=C4C(=C3)C(CS(=O)(=O)O)=CC(C)(C)N4[Si](C)(C)C(C)(C)C)=CC=C2N1	5121.7	Standard non polar	33892256
6,6'-Methylenebis(2,2-dimethyl-4-methanesulfonic acid-1,2-dihydroquinoline),2TBDMS,isomer #3	CC1(C)C=C(CS(=O)(=O)O[Si](C)(C)C(C)(C)C)C2=CC(CC3=CC=C4C(=C3)C(CS(=O)(=O)O)=CC(C)(C)N4[Si](C)(C)C(C)(C)C)=CC=C2N1	5851.1	Standard polar	33892256
6,6'-Methylenebis(2,2-dimethyl-4-methanesulfonic acid-1,2-dihydroquinoline),2TBDMS,isomer #4	CC1(C)C=C(CS(=O)(=O)O)C2=CC(CC3=CC=C4C(=C3)C(CS(=O)(=O)O)=CC(C)(C)N4[Si](C)(C)C(C)(C)C)=CC=C2N1[Si](C)(C)C(C)(C)C	4714.2	Semi standard non polar	33892256
6,6'-Methylenebis(2,2-dimethyl-4-methanesulfonic acid-1,2-dihydroquinoline),2TBDMS,isomer #4	CC1(C)C=C(CS(=O)(=O)O)C2=CC(CC3=CC=C4C(=C3)C(CS(=O)(=O)O)=CC(C)(C)N4[Si](C)(C)C(C)(C)C)=CC=C2N1[Si](C)(C)C(C)(C)C	5174.8	Standard non polar	33892256
6,6'-Methylenebis(2,2-dimethyl-4-methanesulfonic acid-1,2-dihydroquinoline),2TBDMS,isomer #4	CC1(C)C=C(CS(=O)(=O)O)C2=CC(CC3=CC=C4C(=C3)C(CS(=O)(=O)O)=CC(C)(C)N4[Si](C)(C)C(C)(C)C)=CC=C2N1[Si](C)(C)C(C)(C)C	5764.4	Standard polar	33892256
6,6'-Methylenebis(2,2-dimethyl-4-methanesulfonic acid-1,2-dihydroquinoline),3TBDMS,isomer #1	CC1(C)C=C(CS(=O)(=O)O[Si](C)(C)C(C)(C)C)C2=CC(CC3=CC=C4C(=C3)C(CS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC(C)(C)N4[Si](C)(C)C(C)(C)C)=CC=C2N1	4852.8	Semi standard non polar	33892256
6,6'-Methylenebis(2,2-dimethyl-4-methanesulfonic acid-1,2-dihydroquinoline),3TBDMS,isomer #1	CC1(C)C=C(CS(=O)(=O)O[Si](C)(C)C(C)(C)C)C2=CC(CC3=CC=C4C(=C3)C(CS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC(C)(C)N4[Si](C)(C)C(C)(C)C)=CC=C2N1	5477.7	Standard non polar	33892256
6,6'-Methylenebis(2,2-dimethyl-4-methanesulfonic acid-1,2-dihydroquinoline),3TBDMS,isomer #1	CC1(C)C=C(CS(=O)(=O)O[Si](C)(C)C(C)(C)C)C2=CC(CC3=CC=C4C(=C3)C(CS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC(C)(C)N4[Si](C)(C)C(C)(C)C)=CC=C2N1	5586.1	Standard polar	33892256
6,6'-Methylenebis(2,2-dimethyl-4-methanesulfonic acid-1,2-dihydroquinoline),3TBDMS,isomer #2	CC1(C)C=C(CS(=O)(=O)O)C2=CC(CC3=CC=C4C(=C3)C(CS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC(C)(C)N4[Si](C)(C)C(C)(C)C)=CC=C2N1[Si](C)(C)C(C)(C)C	4854.5	Semi standard non polar	33892256
6,6'-Methylenebis(2,2-dimethyl-4-methanesulfonic acid-1,2-dihydroquinoline),3TBDMS,isomer #2	CC1(C)C=C(CS(=O)(=O)O)C2=CC(CC3=CC=C4C(=C3)C(CS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC(C)(C)N4[Si](C)(C)C(C)(C)C)=CC=C2N1[Si](C)(C)C(C)(C)C	5526.1	Standard non polar	33892256
6,6'-Methylenebis(2,2-dimethyl-4-methanesulfonic acid-1,2-dihydroquinoline),3TBDMS,isomer #2	CC1(C)C=C(CS(=O)(=O)O)C2=CC(CC3=CC=C4C(=C3)C(CS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC(C)(C)N4[Si](C)(C)C(C)(C)C)=CC=C2N1[Si](C)(C)C(C)(C)C	5481.0	Standard polar	33892256

Spectra

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

108834

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

122009

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 6,6'-Methylenebis(2,2-dimethyl-4-methanesulfonic acid-1,2-dihydroquinoline) (HMDB0254935)

MOL for HMDB0254935 (6,6'-Methylenebis(2,2-dimethyl-4-methanesulfonic acid-1,2-dihydroquinoline))

3D MOL for HMDB0254935 (6,6'-Methylenebis(2,2-dimethyl-4-methanesulfonic acid-1,2-dihydroquinoline))

3D SDF for HMDB0254935 (6,6'-Methylenebis(2,2-dimethyl-4-methanesulfonic acid-1,2-dihydroquinoline))

3D-SDF for HMDB0254935 (6,6'-Methylenebis(2,2-dimethyl-4-methanesulfonic acid-1,2-dihydroquinoline))

PDB for HMDB0254935 (6,6'-Methylenebis(2,2-dimethyl-4-methanesulfonic acid-1,2-dihydroquinoline))

3D PDB for HMDB0254935 (6,6'-Methylenebis(2,2-dimethyl-4-methanesulfonic acid-1,2-dihydroquinoline))

SMILES for HMDB0254935 (6,6'-Methylenebis(2,2-dimethyl-4-methanesulfonic acid-1,2-dihydroquinoline))

INCHI for HMDB0254935 (6,6'-Methylenebis(2,2-dimethyl-4-methanesulfonic acid-1,2-dihydroquinoline))

Structure for HMDB0254935 (6,6'-Methylenebis(2,2-dimethyl-4-methanesulfonic acid-1,2-dihydroquinoline))

3D Structure for HMDB0254935 (6,6'-Methylenebis(2,2-dimethyl-4-methanesulfonic acid-1,2-dihydroquinoline))

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized