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Showing metabocard for Dapansutrile (HMDB0250857)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 08:00:14 UTC
Update Date2021-09-26 23:02:33 UTC
HMDB IDHMDB0250857
Secondary Accession NumbersNone
Metabolite Identification
Common NameDapansutrile
DescriptionDapansutrile belongs to the class of organic compounds known as sulfones. Sulfones are compounds containing a sulfonyl group( which as the general structure RS(=O)2R' (R,R' =alkyl, aryl)) attached to two carbon atoms. Based on a literature review a significant number of articles have been published on Dapansutrile. This compound has been identified in human blood as reported by (PMID: 31557052 ). Dapansutrile is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Dapansutrile 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 HMDB0250857 (Dapansutrile)


  Mrv1652309112110002D          

  8  7  0  0  0  0            999 V2000
    3.7125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -1.5395    0.0000 O   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
    1.6500   -0.0000    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
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  3  0  0  0  0
M  END
Download

3D MOL for HMDB0250857 (Dapansutrile)

HMDB0250857
     RDKit          3D
Dapansutrile
 15 14  0  0  0  0  0  0  0  0999 V2000
   -2.3608    0.6283   -0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6381    0.9284    0.2907 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.1383    2.1098   -0.4933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4195    1.2056    1.7539 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2719   -0.5230   -0.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7650   -0.3293    0.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5321   -1.4893   -0.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1633   -2.4298   -0.5894 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7145   -0.1238    0.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9641    1.5503   -0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4703    0.1569   -1.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0650   -0.8179   -1.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0404   -1.3531    0.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8969   -0.0664    1.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0519    0.5532   -0.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  3  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  5 12  1  0
  5 13  1  0
  6 14  1  0
  6 15  1  0
M  END
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3D SDF for HMDB0250857 (Dapansutrile)


  Mrv1652309112110002D          

  8  7  0  0  0  0            999 V2000
    3.7125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -1.5395    0.0000 O   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
    1.6500   -0.0000    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
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  3  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250857

> <DATABASE_NAME>
hmdb

> <SMILES>
CS(=O)(=O)CCC#N

> <INCHI_IDENTIFIER>
InChI=1S/C4H7NO2S/c1-8(6,7)4-2-3-5/h2,4H2,1H3

> <INCHI_KEY>
LQFRYKBDZNPJSW-UHFFFAOYSA-N

> <FORMULA>
C4H7NO2S

> <MOLECULAR_WEIGHT>
133.17

> <EXACT_MASS>
133.019749643

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
12.418311112858081

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methanesulfonylpropanenitrile

> <ALOGPS_LOGP>
-1.05

> <JCHEM_LOGP>
-1.375837614333333

> <ALOGPS_LOGS>
-0.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
57.93

> <JCHEM_REFRACTIVITY>
30.213299999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.28e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methanesulfonylpropanenitrile

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0250857 (Dapansutrile)

HMDB0250857
     RDKit          3D
Dapansutrile
 15 14  0  0  0  0  0  0  0  0999 V2000
   -2.3608    0.6283   -0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6381    0.9284    0.2907 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.1383    2.1098   -0.4933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4195    1.2056    1.7539 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2719   -0.5230   -0.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7650   -0.3293    0.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5321   -1.4893   -0.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1633   -2.4298   -0.5894 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7145   -0.1238    0.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9641    1.5503   -0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4703    0.1569   -1.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0650   -0.8179   -1.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0404   -1.3531    0.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8969   -0.0664    1.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0519    0.5532   -0.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  3  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  5 12  1  0
  5 13  1  0
  6 14  1  0
  6 15  1  0
M  END
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PDB for HMDB0250857 (Dapansutrile)

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       6.930  -1.334   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0       5.390  -1.334   0.000  0.00  0.00           S+0
HETATM    3  O   UNK     0       5.390   0.206   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       5.390  -2.874   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.080  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for HMDB0250857 (Dapansutrile)

COMPND    HMDB0250857
HETATM    1  C1  UNL     1      -2.361   0.628  -0.026  1.00  0.00           C  
HETATM    2  S1  UNL     1      -0.638   0.928   0.291  1.00  0.00           S  
HETATM    3  O1  UNL     1      -0.138   2.110  -0.493  1.00  0.00           O  
HETATM    4  O2  UNL     1      -0.420   1.206   1.754  1.00  0.00           O  
HETATM    5  C2  UNL     1       0.272  -0.523  -0.170  1.00  0.00           C  
HETATM    6  C3  UNL     1       1.765  -0.329   0.079  1.00  0.00           C  
HETATM    7  C4  UNL     1       2.532  -1.489  -0.284  1.00  0.00           C  
HETATM    8  N1  UNL     1       3.163  -2.430  -0.589  1.00  0.00           N  
HETATM    9  H1  UNL     1      -2.714  -0.124   0.712  1.00  0.00           H  
HETATM   10  H2  UNL     1      -2.964   1.550  -0.003  1.00  0.00           H  
HETATM   11  H3  UNL     1      -2.470   0.157  -1.030  1.00  0.00           H  
HETATM   12  H4  UNL     1       0.065  -0.818  -1.203  1.00  0.00           H  
HETATM   13  H5  UNL     1      -0.040  -1.353   0.494  1.00  0.00           H  
HETATM   14  H6  UNL     1       1.897  -0.066   1.149  1.00  0.00           H  
HETATM   15  H7  UNL     1       2.052   0.553  -0.559  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3    3    4    4
CONECT    2    5
CONECT    5    6   12   13
CONECT    6    7   14   15
CONECT    7    8    8    8
END
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SMILES for HMDB0250857 (Dapansutrile)

CS(=O)(=O)CCC#N
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INCHI for HMDB0250857 (Dapansutrile)

InChI=1S/C4H7NO2S/c1-8(6,7)4-2-3-5/h2,4H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
3-(Methylsulfonyl)propanenitrileMeSH
Chemical FormulaC4H7NO2S
Average Molecular Weight133.17
Monoisotopic Molecular Weight133.019749643
IUPAC Name3-methanesulfonylpropanenitrile
Traditional Name3-methanesulfonylpropanenitrile
CAS Registry NumberNot Available
SMILES
CS(=O)(=O)CCC#N
InChI Identifier
InChI=1S/C4H7NO2S/c1-8(6,7)4-2-3-5/h2,4H2,1H3
InChI KeyLQFRYKBDZNPJSW-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as sulfones. Sulfones are compounds containing a sulfonyl group( which as the general structure RS(=O)2R' (R,R' =alkyl, aryl)) attached to two carbon atoms.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassSulfonyls
Sub ClassSulfones
Direct ParentSulfones
Alternative Parents
Substituents
  • Sulfone
  • Nitrile
  • Carbonitrile
  • Organic nitrogen compound
  • Organic oxygen compound
  • Cyanide
  • Organic oxide
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
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-1ALOGPS
logP-1.4ChemAxon
logS-0.77ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area57.93 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity30.21 m³·mol⁻¹ChemAxon
Polarizability12.42 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]+126.58830932474
DeepCCS[M-H]-124.55630932474
DeepCCS[M-2H]-160.32730932474
DeepCCS[M+Na]+135.00730932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
DapansutrileCS(=O)(=O)CCC#N1909.4Standard polar33892256
DapansutrileCS(=O)(=O)CCC#N1233.0Standard non polar33892256
DapansutrileCS(=O)(=O)CCC#N1295.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Dapansutrile GC-MS (Non-derivatized) - 70eV, Positivesplash10-0udi-9000000000-58d233600bb4808507052021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Dapansutrile 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 - Dapansutrile 10V, Positive-QTOFsplash10-000x-9600000000-1eaa3c4372e939f699212021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dapansutrile 20V, Positive-QTOFsplash10-0006-9100000000-0837edc44bc0d130738c2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dapansutrile 40V, Positive-QTOFsplash10-0udi-9000000000-45d8f4b66232cb983a672021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dapansutrile 10V, Negative-QTOFsplash10-004i-9000000000-f5d08a6b62da7151d92e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dapansutrile 20V, Negative-QTOFsplash10-004i-9000000000-f5d08a6b62da7151d92e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dapansutrile 40V, Negative-QTOFsplash10-004i-9000000000-f5d08a6b62da7151d92e2021-10-12Wishart 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 ID14967771
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkDapansutrile
METLIN IDNot Available
PubChem Compound12714644
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 ]