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Showing metabocard for Prolinedithiocarbamate (HMDB0256799)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 17:23:03 UTC
Update Date2021-09-26 23:12:45 UTC
HMDB IDHMDB0256799
Secondary Accession NumbersNone
Metabolite Identification
Common NameProlinedithiocarbamate
DescriptionProlinedithiocarbamate belongs to the class of organic compounds known as pyrrolidines. Pyrrolidines are compounds containing a pyrrolidine ring, which is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms. Based on a literature review a small amount of articles have been published on Prolinedithiocarbamate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Prolinedithiocarbamate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Prolinedithiocarbamate 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 HMDB0256799 (Prolinedithiocarbamate)

  Mrv1652309112119232D          

  8  8  0  0  0  0            999 V2000
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    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  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
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3D MOL for HMDB0256799 (Prolinedithiocarbamate)

HMDB0256799
     RDKit          3D
Prolinedithiocarbamate
 17 17  0  0  0  0  0  0  0  0999 V2000
    2.3550    1.4802   -0.9101 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9360    0.4069   -0.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1562   -0.7547    0.5598 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5283    0.1925    0.3360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4006    1.2230   -0.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7251    0.4868   -0.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4138   -0.9305    0.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0079   -1.0383   -0.1598 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2621   -1.7851   -0.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4821    0.2820    1.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0897    1.3953   -1.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4214    2.1389    0.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1062    0.3838   -1.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4280    0.9969    0.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0437   -1.6850   -0.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5307   -0.9094    1.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4476   -1.8832    0.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  4  1  0
  3  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
  7 16  1  0
  8 17  1  0
M  END
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3D SDF for HMDB0256799 (Prolinedithiocarbamate)

  Mrv1652309112119232D          

  8  8  0  0  0  0            999 V2000
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    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  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256799

> <DATABASE_NAME>
hmdb

> <SMILES>
SC(=S)C1CCCN1

> <INCHI_IDENTIFIER>
InChI=1S/C5H9NS2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)

> <INCHI_KEY>
NOQMBGVHFWMDIE-UHFFFAOYSA-N

> <FORMULA>
C5H9NS2

> <MOLECULAR_WEIGHT>
147.25

> <EXACT_MASS>
147.017641642

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
15.586518508842548

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pyrrolidine-2-carbodithioic acid

> <ALOGPS_LOGP>
1.57

> <JCHEM_LOGP>
1.1212202064198784

> <ALOGPS_LOGS>
-3.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.5818822980033014

> <JCHEM_PKA_STRONGEST_BASIC>
10.227496907651414

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
42.469

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pyrrolidine-2-carbodithioic acid

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0256799 (Prolinedithiocarbamate)

HMDB0256799
     RDKit          3D
Prolinedithiocarbamate
 17 17  0  0  0  0  0  0  0  0999 V2000
    2.3550    1.4802   -0.9101 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9360    0.4069   -0.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1562   -0.7547    0.5598 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5283    0.1925    0.3360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4006    1.2230   -0.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7251    0.4868   -0.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4138   -0.9305    0.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0079   -1.0383   -0.1598 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2621   -1.7851   -0.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4821    0.2820    1.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0897    1.3953   -1.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4214    2.1389    0.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1062    0.3838   -1.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4280    0.9969    0.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0437   -1.6850   -0.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5307   -0.9094    1.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4476   -1.8832    0.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  4  1  0
  3  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
  7 16  1  0
  8 17  1  0
M  END
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PDB for HMDB0256799 (Prolinedithiocarbamate)

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       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       2.306   1.175   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    7  S   UNK     0      -0.274   4.390   0.000  0.00  0.00           S+0
HETATM    8  S   UNK     0       2.393   4.390   0.000  0.00  0.00           S+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    6                                                  
CONECT    4    3    5                                                       
CONECT    5    4    1                                                       
CONECT    6    3    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END
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3D PDB for HMDB0256799 (Prolinedithiocarbamate)

COMPND    HMDB0256799
HETATM    1  S1  UNL     1       2.355   1.480  -0.910  1.00  0.00           S  
HETATM    2  C1  UNL     1       1.936   0.407  -0.064  1.00  0.00           C  
HETATM    3  S2  UNL     1       3.156  -0.755   0.560  1.00  0.00           S  
HETATM    4  C2  UNL     1       0.528   0.192   0.336  1.00  0.00           C  
HETATM    5  C3  UNL     1      -0.401   1.223  -0.244  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.725   0.487  -0.254  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.414  -0.930   0.215  1.00  0.00           C  
HETATM    8  N1  UNL     1      -0.008  -1.038  -0.160  1.00  0.00           N  
HETATM    9  H1  UNL     1       3.262  -1.785  -0.407  1.00  0.00           H  
HETATM   10  H2  UNL     1       0.482   0.282   1.440  1.00  0.00           H  
HETATM   11  H3  UNL     1      -0.090   1.395  -1.296  1.00  0.00           H  
HETATM   12  H4  UNL     1      -0.421   2.139   0.356  1.00  0.00           H  
HETATM   13  H5  UNL     1      -2.106   0.384  -1.290  1.00  0.00           H  
HETATM   14  H6  UNL     1      -2.428   0.997   0.419  1.00  0.00           H  
HETATM   15  H7  UNL     1      -2.044  -1.685  -0.262  1.00  0.00           H  
HETATM   16  H8  UNL     1      -1.531  -0.909   1.329  1.00  0.00           H  
HETATM   17  H9  UNL     1       0.448  -1.883   0.233  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3    9
CONECT    4    5    8   10
CONECT    5    6   11   12
CONECT    6    7   13   14
CONECT    7    8   15   16
CONECT    8   17
END
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SMILES for HMDB0256799 (Prolinedithiocarbamate)

SC(=S)C1CCCN1
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INCHI for HMDB0256799 (Prolinedithiocarbamate)

InChI=1S/C5H9NS2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Prolinedithiocarbamic acidGenerator
Pyrrolidine-2-carbodithioateHMDB
Chemical FormulaC5H9NS2
Average Molecular Weight147.25
Monoisotopic Molecular Weight147.017641642
IUPAC Namepyrrolidine-2-carbodithioic acid
Traditional Namepyrrolidine-2-carbodithioic acid
CAS Registry NumberNot Available
SMILES
SC(=S)C1CCCN1
InChI Identifier
InChI=1S/C5H9NS2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)
InChI KeyNOQMBGVHFWMDIE-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyrrolidines. Pyrrolidines are compounds containing a pyrrolidine ring, which is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyrrolidines
Sub ClassNot Available
Direct ParentPyrrolidines
Alternative Parents
Substituents
  • Pyrrolidine
  • Azacycle
  • Dithiocarboxylic acid or derivatives
  • Secondary amine
  • Secondary aliphatic amine
  • Alkylthiol
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organonitrogen compound
  • Amine
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic 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 - Prolinedithiocarbamate GC-MS (Non-derivatized) - 70eV, Positivesplash10-00xr-9100000000-2b4682fb55c8c3bd49792021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Prolinedithiocarbamate 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 ID4246087
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5069268
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 ]