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Showing metabocard for Dimethyl 2,3-bis(sulfanyl)butanedioate (HMDB0245398)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:28:19 UTC
Update Date2021-09-26 22:53:51 UTC
HMDB IDHMDB0245398
Secondary Accession NumbersNone
Metabolite Identification
Common NameDimethyl 2,3-bis(sulfanyl)butanedioate
DescriptionDimethyl 2,3-bis(sulfanyl)butanedioate, also known as dimercaptosuccinic acid dimethyl ester or dimethyl dimercaptosuccinic acid, 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 very few articles have been published on Dimethyl 2,3-bis(sulfanyl)butanedioate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Dimethyl 2,3-bis(sulfanyl)butanedioate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Dimethyl 2,3-bis(sulfanyl)butanedioate is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0245398 (Dimethyl 2,3-bis(sulfanyl)butanedioate)


  Mrv1652309112100282D          

 12 11  0  0  0  0            999 V2000
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    0.6039    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.6664    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  1  0  0  0  0
  5 12  1  0  0  0  0
M  END
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3D MOL for HMDB0245398 (Dimethyl 2,3-bis(sulfanyl)butanedioate)

HMDB0245398
     RDKit          3D
Dimethyl 2,3-bis(sulfanyl)butanedioate
 22 21  0  0  0  0  0  0  0  0999 V2000
   -3.3625    0.8458    0.9505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6235   -0.2406    0.4232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3408   -0.1063   -0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8382    1.0478   -0.0367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5766   -1.2654   -0.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5370   -1.9039   -2.0254 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7678   -0.8273   -1.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6190    0.4013   -2.4379 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6232   -0.2741   -0.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1461   -0.2456    1.1092 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8908    0.2036   -0.2470 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7156    0.7339    0.7756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3492    0.4604    1.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7905    1.3009    1.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5956    1.5862    0.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5002   -2.0934    0.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8481   -2.2043   -1.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3042   -1.7062   -1.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3507    1.6908   -1.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1918    0.8550    1.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1764    1.7045    0.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5765    0.0366    0.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  5 16  1  0
  6 17  1  0
  7 18  1  0
  8 19  1  0
 12 20  1  0
 12 21  1  0
 12 22  1  0
M  END
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3D SDF for HMDB0245398 (Dimethyl 2,3-bis(sulfanyl)butanedioate)


  Mrv1652309112100282D          

 12 11  0  0  0  0            999 V2000
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    0.6039    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.6664    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  1  0  0  0  0
  5 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245398

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)C(S)C(S)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O4S2/c1-9-5(7)3(11)4(12)6(8)10-2/h3-4,11-12H,1-2H3

> <INCHI_KEY>
VVOFTOVXFWLOAY-UHFFFAOYSA-N

> <FORMULA>
C6H10O4S2

> <MOLECULAR_WEIGHT>
210.26

> <EXACT_MASS>
210.00205115

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
19.783873950998704

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,4-dimethyl 2,3-disulfanylbutanedioate

> <ALOGPS_LOGP>
1.05

> <JCHEM_LOGP>
0.5506151579999996

> <ALOGPS_LOGS>
-2.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.463353378630595

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.692387819109259

> <JCHEM_PKA_STRONGEST_BASIC>
-6.9008264820414

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
48.00560000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.96e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,4-dimethyl 2,3-disulfanylbutanedioate

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0245398 (Dimethyl 2,3-bis(sulfanyl)butanedioate)

HMDB0245398
     RDKit          3D
Dimethyl 2,3-bis(sulfanyl)butanedioate
 22 21  0  0  0  0  0  0  0  0999 V2000
   -3.3625    0.8458    0.9505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6235   -0.2406    0.4232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3408   -0.1063   -0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8382    1.0478   -0.0367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5766   -1.2654   -0.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5370   -1.9039   -2.0254 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7678   -0.8273   -1.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6190    0.4013   -2.4379 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6232   -0.2741   -0.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1461   -0.2456    1.1092 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8908    0.2036   -0.2470 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7156    0.7339    0.7756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3492    0.4604    1.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7905    1.3009    1.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5956    1.5862    0.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5002   -2.0934    0.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8481   -2.2043   -1.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3042   -1.7062   -1.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3507    1.6908   -1.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1918    0.8550    1.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1764    1.7045    0.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5765    0.0366    0.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  5 16  1  0
  6 17  1  0
  7 18  1  0
  8 19  1  0
 12 20  1  0
 12 21  1  0
 12 22  1  0
M  END
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PDB for HMDB0245398 (Dimethyl 2,3-bis(sulfanyl)butanedioate)

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       1.953   2.667   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       3.286   3.437   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       4.620   1.127   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       8.621   4.977   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       9.955   2.667   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      11.288   3.437   0.000  0.00  0.00           C+0
HETATM   11  S   UNK     0       7.287   1.127   0.000  0.00  0.00           S+0
HETATM   12  S   UNK     0       5.954   4.977   0.000  0.00  0.00           S+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   12                                                  
CONECT    6    5    7   11                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9                                                            
CONECT   11    6                                                            
CONECT   12    5                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END
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3D PDB for HMDB0245398 (Dimethyl 2,3-bis(sulfanyl)butanedioate)

COMPND    HMDB0245398
HETATM    1  C1  UNL     1      -3.363   0.846   0.951  1.00  0.00           C  
HETATM    2  O1  UNL     1      -2.623  -0.241   0.423  1.00  0.00           O  
HETATM    3  C2  UNL     1      -1.341  -0.106  -0.072  1.00  0.00           C  
HETATM    4  O2  UNL     1      -0.838   1.048  -0.037  1.00  0.00           O  
HETATM    5  C3  UNL     1      -0.577  -1.265  -0.625  1.00  0.00           C  
HETATM    6  S1  UNL     1      -1.537  -1.904  -2.025  1.00  0.00           S  
HETATM    7  C4  UNL     1       0.768  -0.827  -1.131  1.00  0.00           C  
HETATM    8  S2  UNL     1       0.619   0.401  -2.438  1.00  0.00           S  
HETATM    9  C5  UNL     1       1.623  -0.274  -0.054  1.00  0.00           C  
HETATM   10  O3  UNL     1       1.146  -0.246   1.109  1.00  0.00           O  
HETATM   11  O4  UNL     1       2.891   0.204  -0.247  1.00  0.00           O  
HETATM   12  C6  UNL     1       3.716   0.734   0.776  1.00  0.00           C  
HETATM   13  H1  UNL     1      -4.349   0.460   1.280  1.00  0.00           H  
HETATM   14  H2  UNL     1      -2.791   1.301   1.767  1.00  0.00           H  
HETATM   15  H3  UNL     1      -3.596   1.586   0.133  1.00  0.00           H  
HETATM   16  H4  UNL     1      -0.500  -2.093   0.108  1.00  0.00           H  
HETATM   17  H5  UNL     1      -2.848  -2.204  -1.684  1.00  0.00           H  
HETATM   18  H6  UNL     1       1.304  -1.706  -1.562  1.00  0.00           H  
HETATM   19  H7  UNL     1       0.351   1.691  -1.944  1.00  0.00           H  
HETATM   20  H8  UNL     1       3.192   0.855   1.732  1.00  0.00           H  
HETATM   21  H9  UNL     1       4.176   1.705   0.462  1.00  0.00           H  
HETATM   22  H10 UNL     1       4.576   0.037   0.918  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6    7   16
CONECT    6   17
CONECT    7    8    9   18
CONECT    8   19
CONECT    9   10   10   11
CONECT   11   12
CONECT   12   20   21   22
END
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SMILES for HMDB0245398 (Dimethyl 2,3-bis(sulfanyl)butanedioate)

COC(=O)C(S)C(S)C(=O)OC
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INCHI for HMDB0245398 (Dimethyl 2,3-bis(sulfanyl)butanedioate)

InChI=1S/C6H10O4S2/c1-9-5(7)3(11)4(12)6(8)10-2/h3-4,11-12H,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Dimethyl 2,3-bis(sulfanyl)butanedioic acidGenerator
Dimethyl 2,3-bis(sulphanyl)butanedioateGenerator
Dimethyl 2,3-bis(sulphanyl)butanedioic acidGenerator
Dimethyl dimercaptosuccinic acidHMDB
Dimethyl mercaptosuccinate, (r*,s*)-isomerHMDB
Di-me-meso-dmsaHMDB
Dimercaptosuccinic acid dimethyl esterHMDB
DiMeDMSAHMDB
Dimethyl mercaptosuccinateHMDB
Mercaptosuccinic acid dimethyl esterHMDB
Chemical FormulaC6H10O4S2
Average Molecular Weight210.26
Monoisotopic Molecular Weight210.00205115
IUPAC Name1,4-dimethyl 2,3-disulfanylbutanedioate
Traditional Name1,4-dimethyl 2,3-disulfanylbutanedioate
CAS Registry NumberNot Available
SMILES
COC(=O)C(S)C(S)C(=O)OC
InChI Identifier
InChI=1S/C6H10O4S2/c1-9-5(7)3(11)4(12)6(8)10-2/h3-4,11-12H,1-2H3
InChI KeyVVOFTOVXFWLOAY-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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentFatty acid esters
Alternative Parents
Substituents
  • Fatty acid ester
  • Dicarboxylic acid or derivatives
  • Methyl ester
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Alkylthiol
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP1.05ALOGPS
logP0.55ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)8.69ChemAxon
pKa (Strongest Basic)-6.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area52.6 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity48.01 m³·mol⁻¹ChemAxon
Polarizability19.78 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+135.89230932474
DeepCCS[M-H]-132.15430932474
DeepCCS[M-2H]-169.92630932474
DeepCCS[M+Na]+145.46630932474
AllCCS[M+H]+144.132859911
AllCCS[M+H-H2O]+140.632859911
AllCCS[M+NH4]+147.332859911
AllCCS[M+Na]+148.332859911
AllCCS[M-H]-143.032859911
AllCCS[M+Na-2H]-144.832859911
AllCCS[M+HCOO]-146.932859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202215.4015 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.64 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2685.1 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid523.0 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid151.9 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid352.3 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid71.2 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid508.4 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid796.4 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)591.2 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1157.2 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid412.3 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1517.7 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid343.0 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid358.3 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate775.1 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA437.3 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water222.2 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Dimethyl 2,3-bis(sulfanyl)butanedioateCOC(=O)C(S)C(S)C(=O)OC2559.6Standard polar33892256
Dimethyl 2,3-bis(sulfanyl)butanedioateCOC(=O)C(S)C(S)C(=O)OC1430.3Standard non polar33892256
Dimethyl 2,3-bis(sulfanyl)butanedioateCOC(=O)C(S)C(S)C(=O)OC1472.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Dimethyl 2,3-bis(sulfanyl)butanedioate,1TMS,isomer #1COC(=O)C(S)C(S[Si](C)(C)C)C(=O)OC1592.9Semi standard non polar33892256
Dimethyl 2,3-bis(sulfanyl)butanedioate,1TMS,isomer #1COC(=O)C(S)C(S[Si](C)(C)C)C(=O)OC1502.2Standard non polar33892256
Dimethyl 2,3-bis(sulfanyl)butanedioate,1TMS,isomer #1COC(=O)C(S)C(S[Si](C)(C)C)C(=O)OC2283.1Standard polar33892256
Dimethyl 2,3-bis(sulfanyl)butanedioate,2TMS,isomer #1COC(=O)C(S[Si](C)(C)C)C(S[Si](C)(C)C)C(=O)OC1732.8Semi standard non polar33892256
Dimethyl 2,3-bis(sulfanyl)butanedioate,2TMS,isomer #1COC(=O)C(S[Si](C)(C)C)C(S[Si](C)(C)C)C(=O)OC1632.8Standard non polar33892256
Dimethyl 2,3-bis(sulfanyl)butanedioate,2TMS,isomer #1COC(=O)C(S[Si](C)(C)C)C(S[Si](C)(C)C)C(=O)OC2092.9Standard polar33892256
Dimethyl 2,3-bis(sulfanyl)butanedioate,1TBDMS,isomer #1COC(=O)C(S)C(S[Si](C)(C)C(C)(C)C)C(=O)OC1816.2Semi standard non polar33892256
Dimethyl 2,3-bis(sulfanyl)butanedioate,1TBDMS,isomer #1COC(=O)C(S)C(S[Si](C)(C)C(C)(C)C)C(=O)OC1692.3Standard non polar33892256
Dimethyl 2,3-bis(sulfanyl)butanedioate,1TBDMS,isomer #1COC(=O)C(S)C(S[Si](C)(C)C(C)(C)C)C(=O)OC2379.9Standard polar33892256
Dimethyl 2,3-bis(sulfanyl)butanedioate,2TBDMS,isomer #1COC(=O)C(S[Si](C)(C)C(C)(C)C)C(S[Si](C)(C)C(C)(C)C)C(=O)OC2163.1Semi standard non polar33892256
Dimethyl 2,3-bis(sulfanyl)butanedioate,2TBDMS,isomer #1COC(=O)C(S[Si](C)(C)C(C)(C)C)C(S[Si](C)(C)C(C)(C)C)C(=O)OC1989.1Standard non polar33892256
Dimethyl 2,3-bis(sulfanyl)butanedioate,2TBDMS,isomer #1COC(=O)C(S[Si](C)(C)C(C)(C)C)C(S[Si](C)(C)C(C)(C)C)C(=O)OC2334.6Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Dimethyl 2,3-bis(sulfanyl)butanedioate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0zfr-1910000000-b224aa33f7cf108c091d2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Dimethyl 2,3-bis(sulfanyl)butanedioate 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 - Dimethyl 2,3-bis(sulfanyl)butanedioate 10V, Positive-QTOFsplash10-0udi-0920000000-b1fcff762b5d74cb3a632021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethyl 2,3-bis(sulfanyl)butanedioate 20V, Positive-QTOFsplash10-0rt9-1910000000-0a01d6bb23bf930214ea2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethyl 2,3-bis(sulfanyl)butanedioate 40V, Positive-QTOFsplash10-0005-9300000000-db0a1ad16332894076ea2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethyl 2,3-bis(sulfanyl)butanedioate 10V, Negative-QTOFsplash10-0abi-8910000000-83435c9ebf5873a717822021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethyl 2,3-bis(sulfanyl)butanedioate 20V, Negative-QTOFsplash10-0gc0-2900000000-af9361ff09db8165bde32021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethyl 2,3-bis(sulfanyl)butanedioate 40V, Negative-QTOFsplash10-00di-9200000000-1992bdc76d7027368f412021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID2300628
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3036650
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 References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]