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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-08-27 00:15:12 UTC

Update Date

2021-09-14 15:48:23 UTC

HMDB ID

HMDB0242124

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Dibutyl sulfosuccinate

Description

Dibutyl sulfosuccinate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a small amount of articles have been published on Dibutyl sulfosuccinate.

Structure

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

HMDB0242124
     RDKit          3D
Dibutyl sulfosuccinate
 42 41  0  0  0  0  0  0  0  0999 V2000
    4.9619    1.3048   -1.8788 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6758   -0.1582   -1.6323 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -0.4250   -0.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7882    0.4165    0.6170 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4566    0.1731    0.2511 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8192   -1.0426    0.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4756   -1.9950    0.8227 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4081   -1.2759   -0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4847   -1.2009    1.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9044   -1.4301    0.8327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5968   -2.3534    1.3203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5383   -0.5913   -0.0975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8936   -0.8265   -0.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3017    0.2027   -1.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1261    1.5713   -0.8272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9792    1.6927    0.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2559    0.3537    2.0112 S   0  0  0  0  0  6  0  0  0  0  0  0
    1.1473    0.5101    2.5134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5352    1.4747    1.0636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2594    0.4077    3.3570 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4833    1.7790   -1.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5767    1.4277   -2.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0233    1.8851   -2.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4651   -0.7574   -2.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7016   -0.4716   -2.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7266   -1.4994    0.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7913   -0.0847    0.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0259    1.4775    0.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9724    0.2675    1.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2986   -2.2465   -0.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0664   -0.5080   -0.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2123   -1.9905    1.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0070   -1.8661   -0.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4625   -0.7323    0.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3270    0.0111   -1.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5952    0.1416   -2.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0515    1.6207   -0.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2919    2.3599   -1.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7202    0.8706    0.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3751    1.8245    1.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6040    2.6181    0.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1231    0.8217    3.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  9 17  1  0
 17 18  2  0
 17 19  2  0
 17 20  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
 13 33  1  0
 13 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  0
 16 40  1  0
 16 41  1  0
 20 42  1  0
M  END


  Mrv1652308272102252D          

 20 19  0  0  0  0            999 V2000
   -0.1127   -3.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7987   -5.7551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6974   -2.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9886   -5.9110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4485   -5.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0476   -3.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6384   -5.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9379   -4.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7481   -4.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3979   -3.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2882   -4.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6679   -3.1046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0181   -5.7551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7977   -3.8424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2386   -3.3023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2882   -2.7928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5877   -4.0401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0983   -4.8196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0181   -3.5724    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  2  0  0  0  0
 14 12  2  0  0  0  0
 18  7  1  0  0  0  0
 18 11  1  0  0  0  0
 19  8  1  0  0  0  0
 19 12  1  0  0  0  0
 20 10  1  0  0  0  0
 20 15  1  0  0  0  0
 20 16  2  0  0  0  0
 20 17  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0242124

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCOC(=O)CC(C(=O)OCCCC)S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H22O7S/c1-3-5-7-18-11(13)9-10(20(15,16)17)12(14)19-8-6-4-2/h10H,3-9H2,1-2H3,(H,15,16,17)

> <INCHI_KEY>
YPDHMBTYUUZFOA-UHFFFAOYSA-N

> <FORMULA>
C12H22O7S

> <MOLECULAR_WEIGHT>
310.36

> <EXACT_MASS>
310.108624222

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
31.325324427100657

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,4-dibutoxy-1,4-dioxobutane-2-sulfonic acid

> <ALOGPS_LOGP>
0.42

> <JCHEM_LOGP>
1.840715866

> <ALOGPS_LOGS>
-2.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.8652035436816155

> <JCHEM_PKA_STRONGEST_BASIC>
-6.867253461245601

> <JCHEM_POLAR_SURFACE_AREA>
106.97

> <JCHEM_REFRACTIVITY>
70.8022

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,4-dibutoxy-1,4-dioxobutane-2-sulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0242124
     RDKit          3D
Dibutyl sulfosuccinate
 42 41  0  0  0  0  0  0  0  0999 V2000
    4.9619    1.3048   -1.8788 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6758   -0.1582   -1.6323 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -0.4250   -0.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7882    0.4165    0.6170 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4566    0.1731    0.2511 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8192   -1.0426    0.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4756   -1.9950    0.8227 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4081   -1.2759   -0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4847   -1.2009    1.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9044   -1.4301    0.8327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5968   -2.3534    1.3203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5383   -0.5913   -0.0975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8936   -0.8265   -0.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3017    0.2027   -1.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1261    1.5713   -0.8272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9792    1.6927    0.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2559    0.3537    2.0112 S   0  0  0  0  0  6  0  0  0  0  0  0
    1.1473    0.5101    2.5134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5352    1.4747    1.0636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2594    0.4077    3.3570 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4833    1.7790   -1.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5767    1.4277   -2.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0233    1.8851   -2.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4651   -0.7574   -2.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7016   -0.4716   -2.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7266   -1.4994    0.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7913   -0.0847    0.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0259    1.4775    0.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9724    0.2675    1.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2986   -2.2465   -0.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0664   -0.5080   -0.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2123   -1.9905    1.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0070   -1.8661   -0.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4625   -0.7323    0.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3270    0.0111   -1.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5952    0.1416   -2.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0515    1.6207   -0.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2919    2.3599   -1.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7202    0.8706    0.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3751    1.8245    1.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6040    2.6181    0.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1231    0.8217    3.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  9 17  1  0
 17 18  2  0
 17 19  2  0
 17 20  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
 13 33  1  0
 13 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  0
 16 40  1  0
 16 41  1  0
 20 42  1  0
M  END

HEADER    PROTEIN                                 27-AUG-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-AUG-21         0                                  
HETATM    1  C   UNK     0      -0.210  -5.795   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.424 -10.743   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.302  -5.504   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.912 -11.034   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.310  -6.668   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.904  -9.870   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.822  -6.377   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.392 -10.161   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.351  -8.415   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.863  -8.124   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.343  -7.250   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.871  -9.288   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       6.847  -5.795   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       9.367 -10.743   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      10.822  -7.172   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       7.912  -6.164   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       9.871  -5.213   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       4.830  -7.541   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      11.383  -8.997   0.000  0.00  0.00           O+0
HETATM   20  S   UNK     0       9.367  -6.668   0.000  0.00  0.00           S+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5   18                                                       
CONECT    8    6   19                                                       
CONECT    9   10   11                                                       
CONECT   10    9   12   20                                                  
CONECT   11    9   13   18                                                  
CONECT   12   10   14   19                                                  
CONECT   13   11                                                            
CONECT   14   12                                                            
CONECT   15   20                                                            
CONECT   16   20                                                            
CONECT   17   20                                                            
CONECT   18    7   11                                                       
CONECT   19    8   12                                                       
CONECT   20   10   15   16   17                                             
MASTER        0    0    0    0    0    0    0    0   20    0   38    0
END

COMPND    HMDB0242124
HETATM    1  C1  UNL     1       4.962   1.305  -1.879  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.676  -0.158  -1.632  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.781  -0.425  -0.145  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.788   0.416   0.617  1.00  0.00           C  
HETATM    5  O1  UNL     1       2.457   0.173   0.251  1.00  0.00           O  
HETATM    6  C5  UNL     1       1.819  -1.043   0.362  1.00  0.00           C  
HETATM    7  O2  UNL     1       2.476  -1.995   0.823  1.00  0.00           O  
HETATM    8  C6  UNL     1       0.408  -1.276  -0.034  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.485  -1.201   1.194  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.904  -1.430   0.833  1.00  0.00           C  
HETATM   11  O3  UNL     1      -2.597  -2.353   1.320  1.00  0.00           O  
HETATM   12  O4  UNL     1      -2.538  -0.591  -0.097  1.00  0.00           O  
HETATM   13  C9  UNL     1      -3.894  -0.826  -0.428  1.00  0.00           C  
HETATM   14  C10 UNL     1      -4.302   0.203  -1.439  1.00  0.00           C  
HETATM   15  C11 UNL     1      -4.126   1.571  -0.827  1.00  0.00           C  
HETATM   16  C12 UNL     1      -4.979   1.693   0.390  1.00  0.00           C  
HETATM   17  S1  UNL     1      -0.256   0.354   2.011  1.00  0.00           S  
HETATM   18  O5  UNL     1       1.147   0.510   2.513  1.00  0.00           O  
HETATM   19  O6  UNL     1      -0.535   1.475   1.064  1.00  0.00           O  
HETATM   20  O7  UNL     1      -1.259   0.408   3.357  1.00  0.00           O  
HETATM   21  H1  UNL     1       5.483   1.779  -1.026  1.00  0.00           H  
HETATM   22  H2  UNL     1       5.577   1.428  -2.805  1.00  0.00           H  
HETATM   23  H3  UNL     1       4.023   1.885  -2.059  1.00  0.00           H  
HETATM   24  H4  UNL     1       5.465  -0.757  -2.126  1.00  0.00           H  
HETATM   25  H5  UNL     1       3.702  -0.472  -2.038  1.00  0.00           H  
HETATM   26  H6  UNL     1       4.727  -1.499   0.100  1.00  0.00           H  
HETATM   27  H7  UNL     1       5.791  -0.085   0.168  1.00  0.00           H  
HETATM   28  H8  UNL     1       4.026   1.478   0.404  1.00  0.00           H  
HETATM   29  H9  UNL     1       3.972   0.267   1.706  1.00  0.00           H  
HETATM   30  H10 UNL     1       0.299  -2.247  -0.555  1.00  0.00           H  
HETATM   31  H11 UNL     1       0.066  -0.508  -0.772  1.00  0.00           H  
HETATM   32  H12 UNL     1      -0.212  -1.990   1.923  1.00  0.00           H  
HETATM   33  H13 UNL     1      -4.007  -1.866  -0.793  1.00  0.00           H  
HETATM   34  H14 UNL     1      -4.462  -0.732   0.519  1.00  0.00           H  
HETATM   35  H15 UNL     1      -5.327   0.011  -1.778  1.00  0.00           H  
HETATM   36  H16 UNL     1      -3.595   0.142  -2.304  1.00  0.00           H  
HETATM   37  H17 UNL     1      -3.051   1.621  -0.492  1.00  0.00           H  
HETATM   38  H18 UNL     1      -4.292   2.360  -1.590  1.00  0.00           H  
HETATM   39  H19 UNL     1      -5.720   0.871   0.517  1.00  0.00           H  
HETATM   40  H20 UNL     1      -4.375   1.825   1.330  1.00  0.00           H  
HETATM   41  H21 UNL     1      -5.604   2.618   0.266  1.00  0.00           H  
HETATM   42  H22 UNL     1      -2.123   0.822   3.154  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3   24   25
CONECT    3    4   26   27
CONECT    4    5   28   29
CONECT    5    6
CONECT    6    7    7    8
CONECT    8    9   30   31
CONECT    9   10   17   32
CONECT   10   11   11   12
CONECT   12   13
CONECT   13   14   33   34
CONECT   14   15   35   36
CONECT   15   16   37   38
CONECT   16   39   40   41
CONECT   17   18   18   19   19
CONECT   17   20
CONECT   20   42
END

HMDB0242124
     RDKit          3D
Dibutyl sulfosuccinate
 42 41  0  0  0  0  0  0  0  0999 V2000
    4.9619    1.3048   -1.8788 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6758   -0.1582   -1.6323 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -0.4250   -0.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7882    0.4165    0.6170 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4566    0.1731    0.2511 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8192   -1.0426    0.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4756   -1.9950    0.8227 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4081   -1.2759   -0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4847   -1.2009    1.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9044   -1.4301    0.8327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5968   -2.3534    1.3203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5383   -0.5913   -0.0975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8936   -0.8265   -0.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3017    0.2027   -1.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1261    1.5713   -0.8272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9792    1.6927    0.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2559    0.3537    2.0112 S   0  0  0  0  0  6  0  0  0  0  0  0
    1.1473    0.5101    2.5134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5352    1.4747    1.0636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2594    0.4077    3.3570 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4833    1.7790   -1.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5767    1.4277   -2.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0233    1.8851   -2.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4651   -0.7574   -2.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7016   -0.4716   -2.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7266   -1.4994    0.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7913   -0.0847    0.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0259    1.4775    0.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9724    0.2675    1.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2986   -2.2465   -0.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0664   -0.5080   -0.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2123   -1.9905    1.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0070   -1.8661   -0.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4625   -0.7323    0.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3270    0.0111   -1.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5952    0.1416   -2.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0515    1.6207   -0.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2919    2.3599   -1.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7202    0.8706    0.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3751    1.8245    1.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6040    2.6181    0.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1231    0.8217    3.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  9 17  1  0
 17 18  2  0
 17 19  2  0
 17 20  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
 13 33  1  0
 13 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  0
 16 40  1  0
 16 41  1  0
 20 42  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Dibutyl sulfosuccinic acid	Generator
Dibutyl sulphosuccinate	Generator
Dibutyl sulphosuccinic acid	Generator

Chemical Formula

C₁₂H₂₂O₇S

Average Molecular Weight

310.36

Monoisotopic Molecular Weight

310.108624222

IUPAC Name

1,4-dibutoxy-1,4-dioxobutane-2-sulfonic acid

Traditional Name

1,4-dibutoxy-1,4-dioxobutane-2-sulfonic acid

CAS Registry Number

Not Available

SMILES

CCCCOC(=O)CC(C(=O)OCCCC)S(O)(=O)=O

InChI Identifier

InChI=1S/C12H22O7S/c1-3-5-7-18-11(13)9-10(20(15,16)17)12(14)19-8-6-4-2/h10H,3-9H2,1-2H3,(H,15,16,17)

InChI Key

YPDHMBTYUUZFOA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Fatty acid ester
Dicarboxylic acid or derivatives
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Organosulfonic acid
Sulfonyl
Alkanesulfonic acid
Carboxylic acid ester
Carboxylic acid derivative
Organosulfur compound
Organooxygen compound
Organic oxide
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Not Available

Not Available

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	0.42	ALOGPS
logP	1.84	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	-0.87	ChemAxon
pKa (Strongest Basic)	-6.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	106.97 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	70.8 m³·mol⁻¹	ChemAxon
Polarizability	31.33 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	174.792	30932474
DeepCCS	[M-H]-	172.434	30932474
DeepCCS	[M-2H]-	205.32	30932474
DeepCCS	[M+Na]+	181.076	30932474
AllCCS	[M+H]+	172.1	32859911
AllCCS	[M+H-H2O]+	169.5	32859911
AllCCS	[M+NH4]+	174.6	32859911
AllCCS	[M+Na]+	175.3	32859911
AllCCS	[M-H]-	168.4	32859911
AllCCS	[M+Na-2H]-	169.1	32859911
AllCCS	[M+HCOO]-	170.1	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	13.8058 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.13 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2466.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	319.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	160.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	179.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	165.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	564.1 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	662.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	86.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1129.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	452.4 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	1420.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	360.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	328.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	316.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	254.8 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	52.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dibutyl sulfosuccinate	CCCCOC(=O)CC(C(=O)OCCCC)S(O)(=O)=O	3786.4	Standard polar	33892256
Dibutyl sulfosuccinate	CCCCOC(=O)CC(C(=O)OCCCC)S(O)(=O)=O	1724.2	Standard non polar	33892256
Dibutyl sulfosuccinate	CCCCOC(=O)CC(C(=O)OCCCC)S(O)(=O)=O	2110.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Dibutyl sulfosuccinate,1TMS,isomer #1	CCCCOC(=O)CC(C(=O)OCCCC)S(=O)(=O)O[Si](C)(C)C	2182.0	Semi standard non polar	33892256
Dibutyl sulfosuccinate,1TMS,isomer #1	CCCCOC(=O)CC(C(=O)OCCCC)S(=O)(=O)O[Si](C)(C)C	2306.8	Standard non polar	33892256
Dibutyl sulfosuccinate,1TMS,isomer #1	CCCCOC(=O)CC(C(=O)OCCCC)S(=O)(=O)O[Si](C)(C)C	3033.8	Standard polar	33892256
Dibutyl sulfosuccinate,1TBDMS,isomer #1	CCCCOC(=O)CC(C(=O)OCCCC)S(=O)(=O)O[Si](C)(C)C(C)(C)C	2374.5	Semi standard non polar	33892256
Dibutyl sulfosuccinate,1TBDMS,isomer #1	CCCCOC(=O)CC(C(=O)OCCCC)S(=O)(=O)O[Si](C)(C)C(C)(C)C	2570.8	Standard non polar	33892256
Dibutyl sulfosuccinate,1TBDMS,isomer #1	CCCCOC(=O)CC(C(=O)OCCCC)S(=O)(=O)O[Si](C)(C)C(C)(C)C	3059.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Dibutyl sulfosuccinate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9860000000-6adc86542c2f4649bc66	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dibutyl sulfosuccinate 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 - Dibutyl sulfosuccinate 10V, Positive-QTOF	splash10-03di-0039000000-8c7832df9cde3d13a407	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dibutyl sulfosuccinate 20V, Positive-QTOF	splash10-0bti-6972000000-99a22667fb1e605c196e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dibutyl sulfosuccinate 40V, Positive-QTOF	splash10-0a4i-9300000000-9304793cf4a3a5e013cc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dibutyl sulfosuccinate 10V, Negative-QTOF	splash10-0a4i-0193000000-ea6b2899a49adc0d3dde	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dibutyl sulfosuccinate 20V, Negative-QTOF	splash10-0zgi-2951000000-862965abc401e33b3885	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dibutyl sulfosuccinate 40V, Negative-QTOF	splash10-0a59-8900000000-0739b49346d24213b78a	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

375186

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

423891

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

Kong SW, Hernandez-Ferrer C: Assessment of coverage for endogenous metabolites and exogenous chemical compounds using an untargeted metabolomics platform. Pac Symp Biocomput. 2020;25:587-598. [PubMed:31797630 ]

Showing metabocard for Dibutyl sulfosuccinate (HMDB0242124)

MOL for HMDB0242124 (Dibutyl sulfosuccinate)

3D MOL for HMDB0242124 (Dibutyl sulfosuccinate)

3D SDF for HMDB0242124 (Dibutyl sulfosuccinate)

3D-SDF for HMDB0242124 (Dibutyl sulfosuccinate)

PDB for HMDB0242124 (Dibutyl sulfosuccinate)

3D PDB for HMDB0242124 (Dibutyl sulfosuccinate)

SMILES for HMDB0242124 (Dibutyl sulfosuccinate)

INCHI for HMDB0242124 (Dibutyl sulfosuccinate)

Structure for HMDB0242124 (Dibutyl sulfosuccinate)

3D Structure for HMDB0242124 (Dibutyl sulfosuccinate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra