Hmdb loader

Showing metabocard for 1,3-Propanedithiol (HMDB0031632)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Show more...Show more...Show more...
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:44:32 UTC
Update Date2023-02-21 17:21:03 UTC
HMDB IDHMDB0031632
Secondary Accession Numbers
  • HMDB31632
Metabolite Identification
Common Name1,3-Propanedithiol
Description1,3-Propanedithiol, also known as 1,3-dimercaptopropane or trimethylenedithiol, belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain. 1,3-Propanedithiol is a meaty and sulfurous tasting compound. Based on a literature review a significant number of articles have been published on 1,3-Propanedithiol.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031632 (1,3-Propanedithiol)

  Mrv0541 05061306022D          

  5  4  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
    2.0625   -0.7145    0.0000 C   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
    2.4750   -1.4289    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
  2  1  1  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
M  END
Download

3D MOL for HMDB0031632 (1,3-Propanedithiol)

HMDB0031632
     RDKit          3D
1,3-Propanedithiol
 13 12  0  0  0  0  0  0  0  0999 V2000
    2.4368    1.0321    0.1083 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1393   -0.2022   -0.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1083    0.2573    0.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2691   -0.6784    0.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6836    0.0209    1.1786 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7159    0.5056   -0.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0233   -0.2469   -1.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4598   -1.1681    0.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4070    1.2487    0.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1000    0.2783    1.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0797   -1.6824    0.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5832   -0.7485   -0.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7441    1.3837    0.8390 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
  1  6  1  0
  2  7  1  0
  2  8  1  0
  3  9  1  0
  3 10  1  0
  4 11  1  0
  4 12  1  0
  5 13  1  0
M  END
Download

3D SDF for HMDB0031632 (1,3-Propanedithiol)

  Mrv0541 05061306022D          

  5  4  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
    2.0625   -0.7145    0.0000 C   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
    2.4750   -1.4289    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
  2  1  1  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
M  END
> <DATABASE_ID>
HMDB0031632

> <DATABASE_NAME>
hmdb

> <SMILES>
SCCCS

> <INCHI_IDENTIFIER>
InChI=1S/C3H8S2/c4-2-1-3-5/h4-5H,1-3H2

> <INCHI_KEY>
ZJLMKPKYJBQJNH-UHFFFAOYSA-N

> <FORMULA>
C3H8S2

> <MOLECULAR_WEIGHT>
108.226

> <EXACT_MASS>
108.006741636

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
12.29606523308386

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
propane-1,3-dithiol

> <ALOGPS_LOGP>
1.13

> <JCHEM_LOGP>
1.3540194503333334

> <ALOGPS_LOGS>
-2.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.513205818059657

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.892577039236894

> <JCHEM_PKA_STRONGEST_BASIC>
-9.560587052291375

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
31.4762

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.25e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-propanedithiol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0031632 (1,3-Propanedithiol)

HMDB0031632
     RDKit          3D
1,3-Propanedithiol
 13 12  0  0  0  0  0  0  0  0999 V2000
    2.4368    1.0321    0.1083 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1393   -0.2022   -0.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1083    0.2573    0.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2691   -0.6784    0.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6836    0.0209    1.1786 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7159    0.5056   -0.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0233   -0.2469   -1.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4598   -1.1681    0.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4070    1.2487    0.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1000    0.2783    1.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0797   -1.6824    0.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5832   -0.7485   -0.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7441    1.3837    0.8390 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
  1  6  1  0
  2  7  1  0
  2  8  1  0
  3  9  1  0
  3 10  1  0
  4 11  1  0
  4 12  1  0
  5 13  1  0
M  END
Download

PDB for HMDB0031632 (1,3-Propanedithiol)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    4  S   UNK     0       4.620  -2.667   0.000  0.00  0.00           S+0
HETATM    5  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2                                                            
CONECT    5    3                                                            
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END
Download

3D PDB for HMDB0031632 (1,3-Propanedithiol)

COMPND    HMDB0031632
HETATM    1  S1  UNL     1       2.437   1.032   0.108  1.00  0.00           S  
HETATM    2  C1  UNL     1       1.139  -0.202  -0.257  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.108   0.257   0.463  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.269  -0.678   0.246  1.00  0.00           C  
HETATM    5  S2  UNL     1      -2.684   0.021   1.179  1.00  0.00           S  
HETATM    6  H1  UNL     1       3.716   0.506  -0.081  1.00  0.00           H  
HETATM    7  H2  UNL     1       1.023  -0.247  -1.337  1.00  0.00           H  
HETATM    8  H3  UNL     1       1.460  -1.168   0.167  1.00  0.00           H  
HETATM    9  H4  UNL     1      -0.407   1.249   0.064  1.00  0.00           H  
HETATM   10  H5  UNL     1       0.100   0.278   1.553  1.00  0.00           H  
HETATM   11  H6  UNL     1      -1.080  -1.682   0.696  1.00  0.00           H  
HETATM   12  H7  UNL     1      -1.583  -0.749  -0.802  1.00  0.00           H  
HETATM   13  H8  UNL     1      -2.744   1.384   0.839  1.00  0.00           H  
CONECT    1    2    6
CONECT    2    3    7    8
CONECT    3    4    9   10
CONECT    4    5   11   12
CONECT    5   13
END
Download

SMILES for HMDB0031632 (1,3-Propanedithiol)

SCCCS
Download

INCHI for HMDB0031632 (1,3-Propanedithiol)

InChI=1S/C3H8S2/c4-2-1-3-5/h4-5H,1-3H2
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
1,3-DimercaptopropaneChEBI
1,3-PropanedimercaptanChEBI
DithiotrimethyleneglycolChEBI
Trimethylene dimercaptanChEBI
TrimethylenedithioglycolChEBI
TrimethylenedithiolChEBI
FEMA 3588HMDB
Propane-1,3-dithiolHMDB
1,3-PROPANEDITHIOLChEBI
Chemical FormulaC3H8S2
Average Molecular Weight108.226
Monoisotopic Molecular Weight108.006741636
IUPAC Namepropane-1,3-dithiol
Traditional Name1,3-propanedithiol
CAS Registry Number109-80-8
SMILES
SCCCS
InChI Identifier
InChI=1S/C3H8S2/c4-2-1-3-5/h4-5H,1-3H2
InChI KeyZJLMKPKYJBQJNH-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassThiols
Sub ClassAlkylthiols
Direct ParentAlkylthiols
Alternative Parents
Substituents
  • Alkylthiol
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
Role
Industrial application
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-79 °CNot Available
Boiling Point169.00 to 173.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility3880 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.730 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB008277
KNApSAcK IDNot Available
Chemspider ID13848090
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link1,3-Propanedithiol
METLIN IDNot Available
PubChem Compound8013
PDB IDPDT
ChEBI ID44864
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1036951
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .