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Showing metabocard for 2,3-Dimercapto-1-propanesulfonic acid (HMDB0251547)

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enzymes (2)transporters (1) Show 3 proteins
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 08:54:43 UTC
Update Date2021-10-01 21:21:55 UTC
HMDB IDHMDB0251547
Secondary Accession NumbersNone
Metabolite Identification
Common Name2,3-Dimercapto-1-propanesulfonic acid
Description2,3-disulfanylpropane-1-sulfonic acid, also known as DMPS or 2,3-dimercaptopropane-1-sulfonate, belongs to the class of organic compounds known as organosulfonic acids. Organosulfonic acids are compounds containing the sulfonic acid group, which has the general structure RS(=O)2OH (R is not a hydrogen atom). 2,3-disulfanylpropane-1-sulfonic acid is an extremely strong acidic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). 2,3-dimercapto-1-propanesulfonic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2,3-Dimercapto-1-propanesulfonic acid 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 HMDB0251547 (2,3-Dimercapto-1-propanesulfonic acid)


  Mrv1652306031608572D          

  9  8  0  0  0  0            999 V2000
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  3  2  1  0  0  0  0
  7  1  1  0  0  0  0
  8  3  1  0  0  0  0
  9  2  1  0  0  0  0
  9  4  1  0  0  0  0
  9  5  2  0  0  0  0
  9  6  2  0  0  0  0
M  END
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3D MOL for HMDB0251547 (2,3-Dimercapto-1-propanesulfonic acid)

HMDB0251547
     RDKit          3D
2,3-Dimercapto-1-propanesulfonic acid
 17 16  0  0  0  0  0  0  0  0999 V2000
   -1.5925    1.5908   -1.6364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0140    0.6618   -0.5574 S   0  0  0  0  0  6  0  0  0  0  0  0
   -3.1347    1.2703    0.2413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5510   -0.7745   -1.2264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6949    0.3134    0.5902 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4705   -0.3673   -0.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1681    0.6437   -1.4110 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5455   -0.5344    0.9782 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0218   -1.3389    0.3230 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7539   -1.4457   -0.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3453    1.2277    1.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1181   -0.3848    1.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2305   -1.3620   -0.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5169    1.8998   -0.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7628    0.5036    1.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0658   -1.1540    1.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4223   -0.7495   -0.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
  8 15  1  0
  8 16  1  0
  9 17  1  0
M  END
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3D SDF for HMDB0251547 (2,3-Dimercapto-1-propanesulfonic acid)


  Mrv1652306031608572D          

  9  8  0  0  0  0            999 V2000
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  3  2  1  0  0  0  0
  7  1  1  0  0  0  0
  8  3  1  0  0  0  0
  9  2  1  0  0  0  0
  9  4  1  0  0  0  0
  9  5  2  0  0  0  0
  9  6  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251547

> <DATABASE_NAME>
hmdb

> <SMILES>
OS(=O)(=O)CC(S)CS

> <INCHI_IDENTIFIER>
InChI=1S/C3H8O3S3/c4-9(5,6)2-3(8)1-7/h3,7-8H,1-2H2,(H,4,5,6)

> <INCHI_KEY>
JLVSRWOIZZXQAD-UHFFFAOYSA-N

> <FORMULA>
C3H8O3S3

> <MOLECULAR_WEIGHT>
188.27

> <EXACT_MASS>
187.96355764

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
17.05157695690801

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3-disulfanylpropane-1-sulfonic acid

> <ALOGPS_LOGP>
-0.21

> <JCHEM_LOGP>
-0.0778724006666667

> <ALOGPS_LOGS>
-2.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.678301672917888

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.9190506893202306

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
41.30270000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.84e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
DMPS

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0251547 (2,3-Dimercapto-1-propanesulfonic acid)

HMDB0251547
     RDKit          3D
2,3-Dimercapto-1-propanesulfonic acid
 17 16  0  0  0  0  0  0  0  0999 V2000
   -1.5925    1.5908   -1.6364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0140    0.6618   -0.5574 S   0  0  0  0  0  6  0  0  0  0  0  0
   -3.1347    1.2703    0.2413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5510   -0.7745   -1.2264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6949    0.3134    0.5902 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4705   -0.3673   -0.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1681    0.6437   -1.4110 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5455   -0.5344    0.9782 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0218   -1.3389    0.3230 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7539   -1.4457   -0.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3453    1.2277    1.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1181   -0.3848    1.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2305   -1.3620   -0.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5169    1.8998   -0.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7628    0.5036    1.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0658   -1.1540    1.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4223   -0.7495   -0.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
  8 15  1  0
  8 16  1  0
  9 17  1  0
M  END
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PDB for HMDB0251547 (2,3-Dimercapto-1-propanesulfonic acid)

HEADER    PROTEIN                                 03-JUN-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-JUN-16         0                                  
HETATM    1  C   UNK     0       1.334  -3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.000  -1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      -1.540   0.000   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       1.540   0.000   0.000  0.00  0.00           O+0
HETATM    7  S   UNK     0       2.667  -4.620   0.000  0.00  0.00           S+0
HETATM    8  S   UNK     0       2.667  -1.540   0.000  0.00  0.00           S+0
HETATM    9  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
CONECT    1    3    7                                                       
CONECT    2    3    9                                                       
CONECT    3    1    2    8                                                  
CONECT    4    9                                                            
CONECT    5    9                                                            
CONECT    6    9                                                            
CONECT    7    1                                                            
CONECT    8    3                                                            
CONECT    9    2    4    5    6                                             
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
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3D PDB for HMDB0251547 (2,3-Dimercapto-1-propanesulfonic acid)

COMPND    HMDB0251547
HETATM    1  O1  UNL     1      -1.593   1.591  -1.636  1.00  0.00           O  
HETATM    2  S1  UNL     1      -2.014   0.662  -0.557  1.00  0.00           S  
HETATM    3  O2  UNL     1      -3.135   1.270   0.241  1.00  0.00           O  
HETATM    4  O3  UNL     1      -2.551  -0.774  -1.226  1.00  0.00           O  
HETATM    5  C1  UNL     1      -0.695   0.313   0.590  1.00  0.00           C  
HETATM    6  C2  UNL     1       0.470  -0.367  -0.096  1.00  0.00           C  
HETATM    7  S2  UNL     1       1.168   0.644  -1.411  1.00  0.00           S  
HETATM    8  C3  UNL     1       1.546  -0.534   0.978  1.00  0.00           C  
HETATM    9  S3  UNL     1       3.022  -1.339   0.323  1.00  0.00           S  
HETATM   10  H1  UNL     1      -2.754  -1.446  -0.518  1.00  0.00           H  
HETATM   11  H2  UNL     1      -0.345   1.228   1.089  1.00  0.00           H  
HETATM   12  H3  UNL     1      -1.118  -0.385   1.343  1.00  0.00           H  
HETATM   13  H4  UNL     1       0.231  -1.362  -0.467  1.00  0.00           H  
HETATM   14  H5  UNL     1       1.517   1.900  -0.900  1.00  0.00           H  
HETATM   15  H6  UNL     1       1.763   0.504   1.334  1.00  0.00           H  
HETATM   16  H7  UNL     1       1.066  -1.154   1.775  1.00  0.00           H  
HETATM   17  H8  UNL     1       3.422  -0.750  -0.862  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    3    4    5
CONECT    4   10
CONECT    5    6   11   12
CONECT    6    7    8   13
CONECT    7   14
CONECT    8    9   15   16
CONECT    9   17
END
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SMILES for HMDB0251547 (2,3-Dimercapto-1-propanesulfonic acid)

OS(=O)(=O)CC(S)CS
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INCHI for HMDB0251547 (2,3-Dimercapto-1-propanesulfonic acid)

InChI=1S/C3H8O3S3/c4-9(5,6)2-3(8)1-7/h3,7-8H,1-2H2,(H,4,5,6)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
(+-)-2,3-Dimercapto-1-propanesulfonic acidChEBI
2,3-Dimercapto-1-propanesulfonic acidChEBI
2,3-Dimercaptopropan-1-sulfonsaeureChEBI
2,3-Dimercaptopropane-1-sulfonic acidChEBI
DL-2,3-Dimercaptopropane-1-sulfonic acidChEBI
DMPSChEBI
(+-)-2,3-Dimercapto-1-propanesulfonateGenerator
(+-)-2,3-Dimercapto-1-propanesulphonateGenerator
(+-)-2,3-Dimercapto-1-propanesulphonic acidGenerator
2,3-Dimercapto-1-propanesulfonateGenerator
2,3-Dimercapto-1-propanesulphonateGenerator
2,3-Dimercapto-1-propanesulphonic acidGenerator
2,3-Dimercaptopropan-1-sulphonsaeureGenerator
2,3-Dimercaptopropane-1-sulfonateGenerator
2,3-Dimercaptopropane-1-sulphonateGenerator
2,3-Dimercaptopropane-1-sulphonic acidGenerator
DL-2,3-Dimercaptopropane-1-sulfonateGenerator
DL-2,3-Dimercaptopropane-1-sulphonateGenerator
DL-2,3-Dimercaptopropane-1-sulphonic acidGenerator
2,3-Disulfanylpropane-1-sulfonateGenerator
2,3-Disulphanylpropane-1-sulphonateGenerator
2,3-Disulphanylpropane-1-sulphonic acidGenerator
2,3-Dimercaptopropane-1-sulfonate sodiumMeSH
MercuvalMeSH
UnithiolMeSH
UnitiolMeSH
2,3 Dimercapto 1 propanesulfonic acidMeSH
Sodium 2,3-dimercaptopropane sulfonateMeSH
2,3-Dimercaptopropane sulfonate, sodiumMeSH
2,3 Dimercaptopropane 1 sulfonate sodiumMeSH
Sodium 2,3-dithiopropanesulfateMeSH
DMPS-HeylMeSH
2,3 Dimercaptopropane 1 sodium sulfonateMeSH
2,3-Dimercaptopropane 1-sodium sulfonateMeSH
DMPS HeylMeSH
1-Sodium sulfonate, 2,3-dimercaptopropaneMeSH
2,3 Dimercaptopropanesulfonic acidMeSH
DimavalMeSH
2,3-Dithiopropanesulfate, sodiumMeSH
2,3-Dimercaptopropanesulfonic acidMeSH
Biosyn brand OF unithiolMeSH
Heyl brand OF unithiolMeSH
Chemical FormulaC3H8O3S3
Average Molecular Weight188.27
Monoisotopic Molecular Weight187.96355764
IUPAC Name2,3-disulfanylpropane-1-sulfonic acid
Traditional NameDMPS
CAS Registry NumberNot Available
SMILES
OS(=O)(=O)CC(S)CS
InChI Identifier
InChI=1S/C3H8O3S3/c4-9(5,6)2-3(8)1-7/h3,7-8H,1-2H2,(H,4,5,6)
InChI KeyJLVSRWOIZZXQAD-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as organosulfonic acids. Organosulfonic acids are compounds containing the sulfonic acid group, which has the general structure RS(=O)2OH (R is not a hydrogen atom).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic sulfonic acids and derivatives
Sub ClassOrganosulfonic acids and derivatives
Direct ParentOrganosulfonic acids
Alternative Parents
Substituents
  • Alkanesulfonic acid
  • Sulfonyl
  • Organosulfonic acid
  • Alkylthiol
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
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
logP-0.21ALOGPS
logP-0.078ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)-0.92ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area54.37 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity41.3 m³·mol⁻¹ChemAxon
Polarizability17.05 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+137.11430932474
DeepCCS[M-H]-134.4930932474
DeepCCS[M-2H]-170.44930932474
DeepCCS[M+Na]+145.79730932474
AllCCS[M+H]+138.532859911
AllCCS[M+H-H2O]+134.832859911
AllCCS[M+NH4]+141.932859911
AllCCS[M+Na]+142.932859911
AllCCS[M-H]-138.232859911
AllCCS[M+Na-2H]-141.132859911
AllCCS[M+HCOO]-144.332859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202212.4624 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.14 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2716.6 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid434.5 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid106.8 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid296.2 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid151.8 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid423.7 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 Acid612.4 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)928.0 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid893.1 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid213.5 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1266.6 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid328.0 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid247.3 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate688.3 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA413.3 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water243.8 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,3-Dimercapto-1-propanesulfonic acidOS(=O)(=O)CC(S)CS2857.3Standard polar33892256
2,3-Dimercapto-1-propanesulfonic acidOS(=O)(=O)CC(S)CS1161.9Standard non polar33892256
2,3-Dimercapto-1-propanesulfonic acidOS(=O)(=O)CC(S)CS1707.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2,3-Dimercapto-1-propanesulfonic acid,1TMS,isomer #1C[Si](C)(C)OS(=O)(=O)CC(S)CS1778.4Semi standard non polar33892256
2,3-Dimercapto-1-propanesulfonic acid,1TMS,isomer #1C[Si](C)(C)OS(=O)(=O)CC(S)CS1549.0Standard non polar33892256
2,3-Dimercapto-1-propanesulfonic acid,1TMS,isomer #1C[Si](C)(C)OS(=O)(=O)CC(S)CS2749.7Standard polar33892256
2,3-Dimercapto-1-propanesulfonic acid,1TMS,isomer #2C[Si](C)(C)SC(CS)CS(=O)(=O)O1815.5Semi standard non polar33892256
2,3-Dimercapto-1-propanesulfonic acid,1TMS,isomer #2C[Si](C)(C)SC(CS)CS(=O)(=O)O1614.2Standard non polar33892256
2,3-Dimercapto-1-propanesulfonic acid,1TMS,isomer #2C[Si](C)(C)SC(CS)CS(=O)(=O)O2689.4Standard polar33892256
2,3-Dimercapto-1-propanesulfonic acid,1TMS,isomer #3C[Si](C)(C)SCC(S)CS(=O)(=O)O1831.6Semi standard non polar33892256
2,3-Dimercapto-1-propanesulfonic acid,1TMS,isomer #3C[Si](C)(C)SCC(S)CS(=O)(=O)O1590.1Standard non polar33892256
2,3-Dimercapto-1-propanesulfonic acid,1TMS,isomer #3C[Si](C)(C)SCC(S)CS(=O)(=O)O2705.5Standard polar33892256
2,3-Dimercapto-1-propanesulfonic acid,2TMS,isomer #1C[Si](C)(C)OS(=O)(=O)CC(CS)S[Si](C)(C)C1908.6Semi standard non polar33892256
2,3-Dimercapto-1-propanesulfonic acid,2TMS,isomer #1C[Si](C)(C)OS(=O)(=O)CC(CS)S[Si](C)(C)C1806.0Standard non polar33892256
2,3-Dimercapto-1-propanesulfonic acid,2TMS,isomer #1C[Si](C)(C)OS(=O)(=O)CC(CS)S[Si](C)(C)C2361.7Standard polar33892256
2,3-Dimercapto-1-propanesulfonic acid,2TMS,isomer #2C[Si](C)(C)OS(=O)(=O)CC(S)CS[Si](C)(C)C1953.9Semi standard non polar33892256
2,3-Dimercapto-1-propanesulfonic acid,2TMS,isomer #2C[Si](C)(C)OS(=O)(=O)CC(S)CS[Si](C)(C)C1797.0Standard non polar33892256
2,3-Dimercapto-1-propanesulfonic acid,2TMS,isomer #2C[Si](C)(C)OS(=O)(=O)CC(S)CS[Si](C)(C)C2430.5Standard polar33892256
2,3-Dimercapto-1-propanesulfonic acid,2TMS,isomer #3C[Si](C)(C)SCC(CS(=O)(=O)O)S[Si](C)(C)C1928.3Semi standard non polar33892256
2,3-Dimercapto-1-propanesulfonic acid,2TMS,isomer #3C[Si](C)(C)SCC(CS(=O)(=O)O)S[Si](C)(C)C1857.9Standard non polar33892256
2,3-Dimercapto-1-propanesulfonic acid,2TMS,isomer #3C[Si](C)(C)SCC(CS(=O)(=O)O)S[Si](C)(C)C2615.7Standard polar33892256
2,3-Dimercapto-1-propanesulfonic acid,3TMS,isomer #1C[Si](C)(C)OS(=O)(=O)CC(CS[Si](C)(C)C)S[Si](C)(C)C1986.4Semi standard non polar33892256
2,3-Dimercapto-1-propanesulfonic acid,3TMS,isomer #1C[Si](C)(C)OS(=O)(=O)CC(CS[Si](C)(C)C)S[Si](C)(C)C2010.5Standard non polar33892256
2,3-Dimercapto-1-propanesulfonic acid,3TMS,isomer #1C[Si](C)(C)OS(=O)(=O)CC(CS[Si](C)(C)C)S[Si](C)(C)C2289.0Standard polar33892256
2,3-Dimercapto-1-propanesulfonic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)CC(S)CS2024.9Semi standard non polar33892256
2,3-Dimercapto-1-propanesulfonic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)CC(S)CS1837.0Standard non polar33892256
2,3-Dimercapto-1-propanesulfonic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)CC(S)CS2772.4Standard polar33892256
2,3-Dimercapto-1-propanesulfonic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)SC(CS)CS(=O)(=O)O2072.6Semi standard non polar33892256
2,3-Dimercapto-1-propanesulfonic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)SC(CS)CS(=O)(=O)O1897.3Standard non polar33892256
2,3-Dimercapto-1-propanesulfonic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)SC(CS)CS(=O)(=O)O2796.5Standard polar33892256
2,3-Dimercapto-1-propanesulfonic acid,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)SCC(S)CS(=O)(=O)O2106.6Semi standard non polar33892256
2,3-Dimercapto-1-propanesulfonic acid,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)SCC(S)CS(=O)(=O)O1881.3Standard non polar33892256
2,3-Dimercapto-1-propanesulfonic acid,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)SCC(S)CS(=O)(=O)O2839.4Standard polar33892256
2,3-Dimercapto-1-propanesulfonic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)CC(CS)S[Si](C)(C)C(C)(C)C2407.0Semi standard non polar33892256
2,3-Dimercapto-1-propanesulfonic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)CC(CS)S[Si](C)(C)C(C)(C)C2326.0Standard non polar33892256
2,3-Dimercapto-1-propanesulfonic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)CC(CS)S[Si](C)(C)C(C)(C)C2518.1Standard polar33892256
2,3-Dimercapto-1-propanesulfonic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OS(=O)(=O)CC(S)CS[Si](C)(C)C(C)(C)C2433.8Semi standard non polar33892256
2,3-Dimercapto-1-propanesulfonic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OS(=O)(=O)CC(S)CS[Si](C)(C)C(C)(C)C2348.0Standard non polar33892256
2,3-Dimercapto-1-propanesulfonic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OS(=O)(=O)CC(S)CS[Si](C)(C)C(C)(C)C2599.6Standard polar33892256
2,3-Dimercapto-1-propanesulfonic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)SCC(CS(=O)(=O)O)S[Si](C)(C)C(C)(C)C2459.3Semi standard non polar33892256
2,3-Dimercapto-1-propanesulfonic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)SCC(CS(=O)(=O)O)S[Si](C)(C)C(C)(C)C2370.0Standard non polar33892256
2,3-Dimercapto-1-propanesulfonic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)SCC(CS(=O)(=O)O)S[Si](C)(C)C(C)(C)C2716.4Standard polar33892256
2,3-Dimercapto-1-propanesulfonic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)CC(CS[Si](C)(C)C(C)(C)C)S[Si](C)(C)C(C)(C)C2743.9Semi standard non polar33892256
2,3-Dimercapto-1-propanesulfonic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)CC(CS[Si](C)(C)C(C)(C)C)S[Si](C)(C)C(C)(C)C2754.0Standard non polar33892256
2,3-Dimercapto-1-propanesulfonic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)CC(CS[Si](C)(C)C(C)(C)C)S[Si](C)(C)C(C)(C)C2555.2Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,3-Dimercapto-1-propanesulfonic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0pb9-8900000000-11c9e8ea3420ff7694762021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,3-Dimercapto-1-propanesulfonic 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 - 2,3-Dimercapto-1-propanesulfonic acid 10V, Positive-QTOFsplash10-0f79-0900000000-9c58b13de37c984e45762019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dimercapto-1-propanesulfonic acid 20V, Positive-QTOFsplash10-0pi9-2900000000-c76424e830134c8edfff2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dimercapto-1-propanesulfonic acid 40V, Positive-QTOFsplash10-00fr-9400000000-e16d6a002176e4805ec92019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dimercapto-1-propanesulfonic acid 10V, Negative-QTOFsplash10-001i-8900000000-3c3a975eb65bfd0d9e1e2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dimercapto-1-propanesulfonic acid 20V, Negative-QTOFsplash10-001i-9300000000-397bd9f583d17a93b9dd2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dimercapto-1-propanesulfonic acid 40V, Negative-QTOFsplash10-001i-9000000000-32be7de692d6b59b5e202019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dimercapto-1-propanesulfonic acid 10V, Positive-QTOFsplash10-0079-0900000000-6e2234baa8676be53a9b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dimercapto-1-propanesulfonic acid 20V, Positive-QTOFsplash10-052f-9400000000-7fca6325a3663f792fda2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dimercapto-1-propanesulfonic acid 40V, Positive-QTOFsplash10-074i-9000000000-4530b7c1f540f316a2162021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dimercapto-1-propanesulfonic acid 10V, Negative-QTOFsplash10-000i-0900000000-cdba2e6c8120914357d02021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dimercapto-1-propanesulfonic acid 20V, Negative-QTOFsplash10-0udi-0900000000-cd329a512507ccddcbc32021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dimercapto-1-propanesulfonic acid 40V, Negative-QTOFsplash10-001i-9100000000-1455f32f37c58f7e4f212021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart 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 IDNot Available
KEGG Compound IDC10922
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6321
PDB IDNot Available
ChEBI ID888
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 ]

Enzymes

Enzyme Details
1. Solute carrier family 22 member 6
General function:
Not Available
Specific function:
Involved in the renal elimination of endogenous and exogenous organic anions. Functions as organic anion exchanger when the uptake of one molecule of organic anion is coupled with an efflux of one molecule of endogenous dicarboxylic acid (glutarate, ketoglutarate, etc). Mediates the sodium-independent uptake of cidofovir, adefovir, 9-(2-phosphonylmethoxyethyl) guanine (PMEG), 9-(2-phosphonylmethoxyethyl) diaminopurine (PMEDAP), ochratoxin (OTA), acyclovir (ACV), 3'-azido-3-'deoxythymidine (AZT), cimetidine (CMD), 2,4-dichloro-phenoxyacetate (2,4-D), hippurate (HA), indoleacetate (IA), indoxyl sulfate (IS), 3-carboxy-4-methyl-5-propyl-2-furanpropionate (CMPF) and edaravone sulfate (By similarity). Mediates the sodium-independent uptake of p-aminohippurate (PAH) and 2,3-dimercapto-1-propanesulfonic acid (DMPS). PAH uptake is inhibited by p-chloromercuribenzenesulphonate (PCMBS), diethyl pyrocarbonate (DEPC), indomethacin, sulindac, diclofenac, carprofen, okadaic acid, furosemide, steviol, phorbol 12-myristate 13-acetate (PMA), calcium ionophore A23187, benzylpenicillin, bumetamide, losartan, probenecid, phenol red and glutarate (By similarity). PAH uptake is inhibited by benzothiazolylcysteine (BTC), S-chlorotrifluoroethylcysteine (CTFC), cysteine S-conjugates S-dichlorovinylcysteine (DCVC), urate, alpha-ketoglutarate and probenecid.
Gene Name:
SLC22A6
Uniprot ID:
Q9TSY7
Molecular weight:
60588.3
Enzyme Details
2. Solute carrier family 22 member 6
General function:
Not Available
Specific function:
Involved in the renal elimination of endogenous and exogenous organic anions. Functions as organic anion exchanger when the uptake of one molecule of organic anion is coupled with an efflux of one molecule of endogenous dicarboxylic acid (glutarate, ketoglutarate, etc). Mediates the sodium-independent uptake of 2,3-dimercapto-1-propanesulfonic acid (DMPS), 9-(2-phosphonylmethoxyethyl) guanine (PMEG), 9-(2-phosphonylmethoxyethyl) diaminopurine (PMEDAP), ochratoxin (OTA), acyclovir (ACV), 3'-azido-3-'deoxythymidine (AZT), cimetidine (CMD) and edaravone sulfate. Mediates the sodium-independent uptake of p-aminohippurate (PAH), cidofovir, adefovir, 2,4-dichloro-phenoxyacetate (2,4-D), hippurate (HA), indoleacetate (IA), indoxyl sulfate (IS) and 3-carboxy-4-methyl-5-propyl-2-furanpropionate (CMPF). PAH uptake is inhibited by p-chloromercuribenzenesulphonate (PCMBS), diethyl pyrocarbonate (DEPC), indomethacin, sulindac, diclofenac, carprofen, okadaic acid, benzothiazolylcysteine (BTC), S-chlorotrifluoroethylcysteine (CTFC), cysteine S-conjugates S-dichlorovinylcysteine (DCVC), furosemide, steviol, phorbol 12-myristate 13-acetate (PMA), calcium ionophore A23187, benzylpenicillin, bumetamide, losartan, phenol red, urate and alpha-ketoglutarate (By similarity). PAH uptake is inhibited by glutarate and probenecid.
Gene Name:
SLC22A6
Uniprot ID:
O35956
Molecular weight:
60765.66

Transporters

Enzyme Details
1. Solute carrier family 22 member 6
General function:
Involved in ion transmembrane transporter activity
Specific function:
Involved in the renal elimination of endogenous and exogenous organic anions. Functions as organic anion exchanger when the uptake of one molecule of organic anion is coupled with an efflux of one molecule of endogenous dicarboxylic acid (glutarate, ketoglutarate, etc). Mediates the sodium-independent uptake of 2,3-dimercapto-1-propanesulfonic acid (DMPS). Mediates the sodium-independent uptake of p- aminohippurate (PAH), ochratoxin (OTA), acyclovir (ACV), 3'-azido- 3-'deoxythymidine (AZT), cimetidine (CMD), 2,4-dichloro- phenoxyacetate (2,4-D), hippurate (HA), indoleacetate (IA), indoxyl sulfate (IS) and 3-carboxy-4-methyl-5-propyl-2- furanpropionate (CMPF), cidofovir, adefovir, 9-(2- phosphonylmethoxyethyl) guanine (PMEG), 9-(2- phosphonylmethoxyethyl) diaminopurine (PMEDAP) and edaravone sulfate. PAH uptake is inhibited by p- chloromercuribenzenesulphonate (PCMBS), diethyl pyrocarbonate (DEPC), sulindac, diclofenac, carprofen, glutarate and okadaic acid. PAH uptake is inhibited by benzothiazolylcysteine (BTC), S-chlorotrifluoroethylcysteine (CTFC), cysteine S-conjugates S-dichlorovinylcysteine (DCVC), furosemide, steviol, phorbol 12-myristate 13-acetate (PMA), calcium ionophore A23187, benzylpenicillin, furosemide, indomethacin, bumetamide, losartan, probenecid, phenol red, urate, and alpha-ketoglutarate
Gene Name:
SLC22A6
Uniprot ID:
Q4U2R8
Molecular weight:
61815.8