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Showing metabocard for modafinil acid (HMDB0061039)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-07-09 16:14:13 UTC
Update Date2019-07-23 07:15:38 UTC
HMDB IDHMDB0061039
Secondary Accession Numbers
  • HMDB61039
Metabolite Identification
Common Namemodafinil acid
Descriptionmodafinil acid is a metabolite of modafinil. Modafinil is an analeptic drug invented in France by Lafon Laboratories and originally developed by neurophysiologist and emeritus experimental medicine professor Michel Jouvet. It is approved by the United States' Food and Drug Administration (FDA) for the treatment of narcolepsy, shift work sleep disorder and excessive daytime sleepiness associated with obstructive sleep apnea. (Wikipedia )
Structure
Data?1563866138
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0061039 (modafinil acid)


  Mrv0541 07091309142D          

 19 20  0  0  0  0            999 V2000
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    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
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    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
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 12  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13  9  2  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  2  0  0  0  0
 17 14  1  0  0  0  0
 19 11  1  0  0  0  0
 19 15  1  0  0  0  0
 19 18  2  0  0  0  0
M  END
Download

3D MOL for HMDB0061039 (modafinil acid)

HMDB0061039
     RDKit          3D
modafinil acid
 33 34  0  0  0  0  0  0  0  0999 V2000
   -3.1128   -3.5862   -0.5910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6758   -2.4154   -0.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2307   -1.4352    0.0878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5987   -2.1287   -1.7199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1496   -0.4076   -1.7158 S   0  0  0  0  0  4  0  0  0  0  0  0
   -2.3419    0.4541   -2.0712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5517    0.0493   -0.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6409   -0.7464    0.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8688   -1.1202    1.6216 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9679   -1.8579    2.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8757   -2.2382    1.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6604   -1.8722   -0.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5681   -1.1410   -0.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2518    1.5085   -0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2563    2.2085   -1.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5127    3.5535   -0.9732 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2868    4.2396    0.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2175    3.5568    1.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4775    2.2023    1.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2225   -1.6160    1.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0276   -2.3831   -2.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7412   -2.7659   -1.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3582   -0.1555    0.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1120   -0.7882    2.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0850   -2.1164    3.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7468   -2.8235    1.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3893   -2.1793   -1.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4068   -0.8554   -1.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4390    1.6738   -2.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9077    4.0924   -1.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5090    5.3156    0.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    4.0883    2.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8774    1.6898    2.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  7 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 13  8  1  0
 19 14  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  7 23  1  0
  9 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
 15 29  1  0
 16 30  1  0
 17 31  1  0
 18 32  1  0
 19 33  1  0
M  END
Download

3D SDF for HMDB0061039 (modafinil acid)


  Mrv0541 07091309142D          

 19 20  0  0  0  0            999 V2000
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    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
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    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
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 12  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13  9  2  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  2  0  0  0  0
 17 14  1  0  0  0  0
 19 11  1  0  0  0  0
 19 15  1  0  0  0  0
 19 18  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061039

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)CS(=O)C(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H14O3S/c16-14(17)11-19(18)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15H,11H2,(H,16,17)

> <INCHI_KEY>
QARQPIWTMBRJFX-UHFFFAOYSA-N

> <FORMULA>
C15H14O3S

> <MOLECULAR_WEIGHT>
274.335

> <EXACT_MASS>
274.066365004

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
27.86908416543548

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-diphenylmethanesulfinylacetic acid

> <ALOGPS_LOGP>
2.43

> <JCHEM_LOGP>
2.3397770540000002

> <ALOGPS_LOGS>
-2.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.698089292138413

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.063800447373576

> <JCHEM_PKA_STRONGEST_BASIC>
-6.908461302678129

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
75.5664

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.68e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diphenylmethanesulfinylacetic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0061039 (modafinil acid)

HMDB0061039
     RDKit          3D
modafinil acid
 33 34  0  0  0  0  0  0  0  0999 V2000
   -3.1128   -3.5862   -0.5910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6758   -2.4154   -0.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2307   -1.4352    0.0878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5987   -2.1287   -1.7199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1496   -0.4076   -1.7158 S   0  0  0  0  0  4  0  0  0  0  0  0
   -2.3419    0.4541   -2.0712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5517    0.0493   -0.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6409   -0.7464    0.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8688   -1.1202    1.6216 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9679   -1.8579    2.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8757   -2.2382    1.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6604   -1.8722   -0.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5681   -1.1410   -0.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2518    1.5085   -0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2563    2.2085   -1.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5127    3.5535   -0.9732 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2868    4.2396    0.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2175    3.5568    1.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4775    2.2023    1.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2225   -1.6160    1.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0276   -2.3831   -2.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7412   -2.7659   -1.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3582   -0.1555    0.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1120   -0.7882    2.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0850   -2.1164    3.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7468   -2.8235    1.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3893   -2.1793   -1.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4068   -0.8554   -1.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4390    1.6738   -2.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9077    4.0924   -1.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5090    5.3156    0.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    4.0883    2.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8774    1.6898    2.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  7 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 13  8  1  0
 19 14  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  7 23  1  0
  9 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
 15 29  1  0
 16 30  1  0
 17 31  1  0
 18 32  1  0
 19 33  1  0
M  END
Download

PDB for HMDB0061039 (modafinil acid)

HEADER    PROTEIN                                 09-JUL-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-JUL-13         0                                  
HETATM    1  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   19  S   UNK     0       6.668  -0.770   0.000  0.00  0.00           S+0
CONECT    1    3    4                                                       
CONECT    2    5    6                                                       
CONECT    3    1    7                                                       
CONECT    4    1    8                                                       
CONECT    5    2    9                                                       
CONECT    6    2   10                                                       
CONECT    7    3   12                                                       
CONECT    8    4   12                                                       
CONECT    9    5   13                                                       
CONECT   10    6   13                                                       
CONECT   11   14   19                                                       
CONECT   12    7    8   15                                                  
CONECT   13    9   10   15                                                  
CONECT   14   11   16   17                                                  
CONECT   15   12   13   19                                                  
CONECT   16   14                                                            
CONECT   17   14                                                            
CONECT   18   19                                                            
CONECT   19   11   15   18                                                  
MASTER        0    0    0    0    0    0    0    0   19    0   40    0
END
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3D PDB for HMDB0061039 (modafinil acid)

COMPND    HMDB0061039
HETATM    1  O1  UNL     1      -3.113  -3.586  -0.591  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.676  -2.415  -0.721  1.00  0.00           C  
HETATM    3  O2  UNL     1      -3.231  -1.435   0.088  1.00  0.00           O  
HETATM    4  C2  UNL     1      -1.599  -2.129  -1.720  1.00  0.00           C  
HETATM    5  S1  UNL     1      -1.150  -0.408  -1.716  1.00  0.00           S  
HETATM    6  O3  UNL     1      -2.342   0.454  -2.071  1.00  0.00           O  
HETATM    7  C3  UNL     1      -0.552   0.049  -0.088  1.00  0.00           C  
HETATM    8  C4  UNL     1       0.641  -0.746   0.303  1.00  0.00           C  
HETATM    9  C5  UNL     1       0.869  -1.120   1.622  1.00  0.00           C  
HETATM   10  C6  UNL     1       1.968  -1.858   2.007  1.00  0.00           C  
HETATM   11  C7  UNL     1       2.876  -2.238   1.041  1.00  0.00           C  
HETATM   12  C8  UNL     1       2.660  -1.872  -0.276  1.00  0.00           C  
HETATM   13  C9  UNL     1       1.568  -1.141  -0.648  1.00  0.00           C  
HETATM   14  C10 UNL     1      -0.252   1.508  -0.014  1.00  0.00           C  
HETATM   15  C11 UNL     1       0.256   2.208  -1.103  1.00  0.00           C  
HETATM   16  C12 UNL     1       0.513   3.553  -0.973  1.00  0.00           C  
HETATM   17  C13 UNL     1       0.287   4.240   0.194  1.00  0.00           C  
HETATM   18  C14 UNL     1      -0.218   3.557   1.283  1.00  0.00           C  
HETATM   19  C15 UNL     1      -0.478   2.202   1.158  1.00  0.00           C  
HETATM   20  H1  UNL     1      -3.223  -1.616   1.094  1.00  0.00           H  
HETATM   21  H2  UNL     1      -2.028  -2.383  -2.710  1.00  0.00           H  
HETATM   22  H3  UNL     1      -0.741  -2.766  -1.452  1.00  0.00           H  
HETATM   23  H4  UNL     1      -1.358  -0.156   0.646  1.00  0.00           H  
HETATM   24  H5  UNL     1       0.112  -0.788   2.343  1.00  0.00           H  
HETATM   25  H6  UNL     1       2.085  -2.116   3.057  1.00  0.00           H  
HETATM   26  H7  UNL     1       3.747  -2.824   1.351  1.00  0.00           H  
HETATM   27  H8  UNL     1       3.389  -2.179  -1.041  1.00  0.00           H  
HETATM   28  H9  UNL     1       1.407  -0.855  -1.699  1.00  0.00           H  
HETATM   29  H10 UNL     1       0.439   1.674  -2.033  1.00  0.00           H  
HETATM   30  H11 UNL     1       0.908   4.092  -1.823  1.00  0.00           H  
HETATM   31  H12 UNL     1       0.509   5.316   0.245  1.00  0.00           H  
HETATM   32  H13 UNL     1      -0.398   4.088   2.205  1.00  0.00           H  
HETATM   33  H14 UNL     1      -0.877   1.690   2.041  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   20
CONECT    4    5   21   22
CONECT    5    6    6    7
CONECT    7    8   14   23
CONECT    8    9    9   13
CONECT    9   10   24
CONECT   10   11   11   25
CONECT   11   12   26
CONECT   12   13   13   27
CONECT   13   28
CONECT   14   15   15   19
CONECT   15   16   29
CONECT   16   17   17   30
CONECT   17   18   31
CONECT   18   19   19   32
CONECT   19   33
END
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SMILES for HMDB0061039 (modafinil acid)

OC(=O)CS(=O)C(C1=CC=CC=C1)C1=CC=CC=C1
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INCHI for HMDB0061039 (modafinil acid)

InChI=1S/C15H14O3S/c16-14(17)11-19(18)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15H,11H2,(H,16,17)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Benzyhydrylsulfinylacetic acidHMDB
Chemical FormulaC15H14O3S
Average Molecular Weight274.335
Monoisotopic Molecular Weight274.066365004
IUPAC Name2-diphenylmethanesulfinylacetic acid
Traditional Namediphenylmethanesulfinylacetic acid
CAS Registry NumberNot Available
SMILES
OC(=O)CS(=O)C(C1=CC=CC=C1)C1=CC=CC=C1
InChI Identifier
InChI=1S/C15H14O3S/c16-14(17)11-19(18)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15H,11H2,(H,16,17)
InChI KeyQARQPIWTMBRJFX-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassDiphenylmethanes
Direct ParentDiphenylmethanes
Alternative Parents
Substituents
  • Diphenylmethane
  • Benzyl alkyl sulfoxide
  • Benzyl sulfoxide
  • Sulfoxide
  • Sulfinyl compound
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
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
PropertyValueSource
Water Solubility0.87 g/LALOGPS
logP2.43ALOGPS
logP2.34ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)4.06ChemAxon
pKa (Strongest Basic)-6.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area54.37 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity75.57 m³·mol⁻¹ChemAxon
Polarizability27.87 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+163.74231661259
DarkChem[M-H]-158.87931661259
DeepCCS[M+H]+158.11830932474
DeepCCS[M-H]-155.7630932474
DeepCCS[M-2H]-188.64630932474
DeepCCS[M+Na]+164.21130932474
AllCCS[M+H]+161.832859911
AllCCS[M+H-H2O]+158.132859911
AllCCS[M+NH4]+165.332859911
AllCCS[M+Na]+166.332859911
AllCCS[M-H]-162.132859911
AllCCS[M+Na-2H]-161.932859911
AllCCS[M+HCOO]-161.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
modafinil acidOC(=O)CS(=O)C(C1=CC=CC=C1)C1=CC=CC=C14322.0Standard polar33892256
modafinil acidOC(=O)CS(=O)C(C1=CC=CC=C1)C1=CC=CC=C12254.4Standard non polar33892256
modafinil acidOC(=O)CS(=O)C(C1=CC=CC=C1)C1=CC=CC=C12279.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
modafinil acid,1TMS,isomer #1C[Si](C)(C)OC(=O)CS(=O)C(C1=CC=CC=C1)C1=CC=CC=C12267.1Semi standard non polar33892256
modafinil acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CS(=O)C(C1=CC=CC=C1)C1=CC=CC=C12484.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - modafinil acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-014i-1900000000-cc99ef58ccdc83aa8bdc2017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - modafinil acid GC-MS (1 TMS) - 70eV, Positivesplash10-014i-3910000000-d002da435a5d3f1921702017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - modafinil acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - modafinil acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - modafinil acid 10V, Positive-QTOFsplash10-056r-0290000000-33905e6f69c7b4ecde132017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - modafinil acid 20V, Positive-QTOFsplash10-056r-1190000000-c9e53acd0b5d917112ba2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - modafinil acid 40V, Positive-QTOFsplash10-0gdr-2920000000-7f8a8fdf3ddc211448122017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - modafinil acid 10V, Negative-QTOFsplash10-05di-0090000000-760b07d7e7d8b3e861d92017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - modafinil acid 20V, Negative-QTOFsplash10-004i-0190000000-ff1bffc281deeb1a5d732017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - modafinil acid 40V, Negative-QTOFsplash10-0ar0-9640000000-af04cfdd9360e5bda7122017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - modafinil acid 10V, Negative-QTOFsplash10-004i-0090000000-5a46811e2690a66d363c2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - modafinil acid 20V, Negative-QTOFsplash10-03di-9300000000-7321fb08ef4622937f052021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - modafinil acid 40V, Negative-QTOFsplash10-03di-9510000000-8f7667eb93c2d7aa032d2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - modafinil acid 10V, Positive-QTOFsplash10-014i-0900000000-c692fb05e504a5da303a2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - modafinil acid 20V, Positive-QTOFsplash10-014i-0900000000-c692fb05e504a5da303a2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - modafinil acid 40V, Positive-QTOFsplash10-014i-0900000000-1fe50a8d9579a6198a362021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Membrane (predicted from logP)
Biospecimen Locations
  • Blood
  • Urine
Tissue Locations
  • Kidney
  • Liver
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
 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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkModafinil acid
METLIN IDNot Available
PubChem Compound3085267
PDB IDNot Available
ChEBI IDNot Available
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 ReferencesNot Available