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Showing metabocard for 3-Dimercapto-1-propane sulfonic acid (HMDB0257855)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 18:57:11 UTC
Update Date2021-09-26 23:14:26 UTC
HMDB IDHMDB0257855
Secondary Accession NumbersNone
Metabolite Identification
Common Name3-Dimercapto-1-propane sulfonic acid
Description3-Dimercapto-1-propane sulfonic acid, also known as 3,3-disulfanylpropane-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). Based on a literature review a significant number of articles have been published on 3-Dimercapto-1-propane sulfonic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-dimercapto-1-propane sulfonic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-Dimercapto-1-propane sulfonic 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 HMDB0257855 (3-Dimercapto-1-propane sulfonic acid)

  Mrv1652309112120572D          

  9  8  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.1434    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
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3D MOL for HMDB0257855 (3-Dimercapto-1-propane sulfonic acid)

HMDB0257855
     RDKit          3D
3-Dimercapto-1-propane sulfonic acid
 17 16  0  0  0  0  0  0  0  0999 V2000
   -1.7233   -2.5994    1.4264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6952   -1.4528    0.4413 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.9020   -2.0667   -0.9219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9391   -0.4235    0.8386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1088   -0.6997    0.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0709    0.4884   -0.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4692    1.0243   -0.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7577    2.4715   -1.1581 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7099   -0.2628   -0.3987 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4906   -0.1542    0.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6472   -1.4584    0.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0440   -0.3776    1.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0259    0.1558   -1.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6593    1.2828   -0.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6105    1.3616    0.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0303    3.5675   -0.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1528   -0.8569    0.7811 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
  7  8  1  0
  7  9  1  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  6 14  1  0
  7 15  1  0
  8 16  1  0
  9 17  1  0
M  END
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3D SDF for HMDB0257855 (3-Dimercapto-1-propane sulfonic acid)

  Mrv1652309112120572D          

  9  8  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.1434    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257855

> <DATABASE_NAME>
hmdb

> <SMILES>
OS(=O)(=O)CCC(S)S

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

> <INCHI_KEY>
NGSBYAPMABPOJP-UHFFFAOYSA-N

> <FORMULA>
C3H8O3S3

> <MOLECULAR_WEIGHT>
188.27

> <EXACT_MASS>
187.96355764

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
17.152189073616615

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.09

> <JCHEM_LOGP>
0.5224927519999999

> <ALOGPS_LOGS>
-2.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.282013749908634

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.9374756176833907

> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005

> <JCHEM_REFRACTIVITY>
40.7275

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.33e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,3-disulfanylpropane-1-sulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0257855 (3-Dimercapto-1-propane sulfonic acid)

HMDB0257855
     RDKit          3D
3-Dimercapto-1-propane sulfonic acid
 17 16  0  0  0  0  0  0  0  0999 V2000
   -1.7233   -2.5994    1.4264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6952   -1.4528    0.4413 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.9020   -2.0667   -0.9219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9391   -0.4235    0.8386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1088   -0.6997    0.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0709    0.4884   -0.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4692    1.0243   -0.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7577    2.4715   -1.1581 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7099   -0.2628   -0.3987 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4906   -0.1542    0.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6472   -1.4584    0.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0440   -0.3776    1.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0259    0.1558   -1.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6593    1.2828   -0.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6105    1.3616    0.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0303    3.5675   -0.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1528   -0.8569    0.7811 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
  7  8  1  0
  7  9  1  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  6 14  1  0
  7 15  1  0
  8 16  1  0
  9 17  1  0
M  END
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PDB for HMDB0257855 (3-Dimercapto-1-propane sulfonic acid)

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       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540   2.667   0.000  0.00  0.00           C+0
HETATM    3  S   UNK     0       2.310   4.001   0.000  0.00  0.00           S+0
HETATM    4  O   UNK     0       3.080   5.335   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       0.976   4.771   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       3.644   3.231   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    8  S   UNK     0       2.310  -1.334   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    2    7                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    5    6                                             
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    3                                                            
CONECT    7    1    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
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3D PDB for HMDB0257855 (3-Dimercapto-1-propane sulfonic acid)

COMPND    HMDB0257855
HETATM    1  O1  UNL     1      -1.723  -2.599   1.426  1.00  0.00           O  
HETATM    2  S1  UNL     1      -1.695  -1.453   0.441  1.00  0.00           S  
HETATM    3  O2  UNL     1      -1.902  -2.067  -0.922  1.00  0.00           O  
HETATM    4  O3  UNL     1      -2.939  -0.424   0.839  1.00  0.00           O  
HETATM    5  C1  UNL     1      -0.109  -0.700   0.565  1.00  0.00           C  
HETATM    6  C2  UNL     1       0.071   0.488  -0.323  1.00  0.00           C  
HETATM    7  C3  UNL     1       1.469   1.024  -0.109  1.00  0.00           C  
HETATM    8  S2  UNL     1       1.758   2.471  -1.158  1.00  0.00           S  
HETATM    9  S3  UNL     1       2.710  -0.263  -0.399  1.00  0.00           S  
HETATM   10  H1  UNL     1      -3.491  -0.154   0.047  1.00  0.00           H  
HETATM   11  H2  UNL     1       0.647  -1.458   0.278  1.00  0.00           H  
HETATM   12  H3  UNL     1       0.044  -0.378   1.615  1.00  0.00           H  
HETATM   13  H4  UNL     1       0.026   0.156  -1.390  1.00  0.00           H  
HETATM   14  H5  UNL     1      -0.659   1.283  -0.197  1.00  0.00           H  
HETATM   15  H6  UNL     1       1.611   1.362   0.953  1.00  0.00           H  
HETATM   16  H7  UNL     1       1.030   3.567  -0.661  1.00  0.00           H  
HETATM   17  H8  UNL     1       3.153  -0.857   0.781  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   13   14
CONECT    7    8    9   15
CONECT    8   16
CONECT    9   17
END
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SMILES for HMDB0257855 (3-Dimercapto-1-propane sulfonic acid)

OS(=O)(=O)CCC(S)S
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INCHI for HMDB0257855 (3-Dimercapto-1-propane sulfonic acid)

InChI=1S/C3H8O3S3/c4-9(5,6)2-1-3(7)8/h3,7-8H,1-2H2,(H,4,5,6)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
3-Dimercapto-1-propane sulfonateGenerator
3-Dimercapto-1-propane sulphonateGenerator
3-Dimercapto-1-propane sulphonic acidGenerator
3,3-Disulfanylpropane-1-sulfonateHMDB
3,3-Disulphanylpropane-1-sulphonateHMDB
3,3-Disulphanylpropane-1-sulphonic acidHMDB
Chemical FormulaC3H8O3S3
Average Molecular Weight188.27
Monoisotopic Molecular Weight187.96355764
IUPAC Name3,3-disulfanylpropane-1-sulfonic acid
Traditional Name3,3-disulfanylpropane-1-sulfonic acid
CAS Registry NumberNot Available
SMILES
OS(=O)(=O)CCC(S)S
InChI Identifier
InChI=1S/C3H8O3S3/c4-9(5,6)2-1-3(7)8/h3,7-8H,1-2H2,(H,4,5,6)
InChI KeyNGSBYAPMABPOJP-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 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
Predicted Chromatographic Properties
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-Dimercapto-1-propane sulfonic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4l-9800000000-555617d4e40a3f0c3fe32021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Dimercapto-1-propane sulfonic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart 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 ID16227042
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound23182744
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 ]