Hmdb loader

Showing metabocard for Diallyl sulfone (HMDB0251128)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 08:26:00 UTC
Update Date2021-09-26 23:02:58 UTC
HMDB IDHMDB0251128
Secondary Accession NumbersNone
Metabolite Identification
Common NameDiallyl sulfone
DescriptionDiallyl sulfone 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 Diallyl sulfone. This compound has been identified in human blood as reported by (PMID: 31557052 ). Diallyl sulfone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Diallyl sulfone 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
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0251128 (Diallyl sulfone)


  Mrv1652309112110262D          

  9  8  0  0  0  0            999 V2000
    4.1250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
Download

3D MOL for HMDB0251128 (Diallyl sulfone)

HMDB0251128
     RDKit          3D
Diallyl sulfone
 19 18  0  0  0  0  0  0  0  0999 V2000
   -3.5743    0.3482   -0.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3657    0.7175   -0.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1824   -0.1730   -0.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0749    0.5792    0.6043 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.5114    0.7766    1.9715 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4622    1.9288    0.0851 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4880   -0.4592    0.7442 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1127   -0.7530   -0.5706 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3709   -0.4040   -0.8061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6770   -0.6452    0.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4277    1.0072   -0.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2532    1.7032   -0.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5122   -1.0836    0.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7750   -0.4122   -1.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2322    0.0380    1.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1466   -1.4164    1.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5680   -1.2530   -1.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8571   -0.6011   -1.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9663    0.1019   -0.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  2  0
  4  7  1  0
  7  8  1  0
  8  9  2  3
  1 10  1  0
  1 11  1  0
  2 12  1  0
  3 13  1  0
  3 14  1  0
  7 15  1  0
  7 16  1  0
  8 17  1  0
  9 18  1  0
  9 19  1  0
M  END
Download

3D SDF for HMDB0251128 (Diallyl sulfone)


  Mrv1652309112110262D          

  9  8  0  0  0  0            999 V2000
    4.1250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251128

> <DATABASE_NAME>
hmdb

> <SMILES>
C=CCS(=O)(=O)CC=C

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O2S/c1-3-5-9(7,8)6-4-2/h3-4H,1-2,5-6H2

> <INCHI_KEY>
NZEDMAWEJPYWCD-UHFFFAOYSA-N

> <FORMULA>
C6H10O2S

> <MOLECULAR_WEIGHT>
146.2

> <EXACT_MASS>
146.040150736

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
14.7532070366796

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(prop-2-ene-1-sulfonyl)prop-1-ene

> <ALOGPS_LOGP>
0.61

> <JCHEM_LOGP>
0.4659063386666663

> <ALOGPS_LOGS>
-2.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.34500999379744

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.554575609915815

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
38.692400000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(prop-2-ene-1-sulfonyl)prop-1-ene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0251128 (Diallyl sulfone)

HMDB0251128
     RDKit          3D
Diallyl sulfone
 19 18  0  0  0  0  0  0  0  0999 V2000
   -3.5743    0.3482   -0.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3657    0.7175   -0.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1824   -0.1730   -0.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0749    0.5792    0.6043 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.5114    0.7766    1.9715 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4622    1.9288    0.0851 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4880   -0.4592    0.7442 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1127   -0.7530   -0.5706 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3709   -0.4040   -0.8061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6770   -0.6452    0.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4277    1.0072   -0.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2532    1.7032   -0.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5122   -1.0836    0.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7750   -0.4122   -1.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2322    0.0380    1.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1466   -1.4164    1.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5680   -1.2530   -1.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8571   -0.6011   -1.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9663    0.1019   -0.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  2  0
  4  7  1  0
  7  8  1  0
  8  9  2  3
  1 10  1  0
  1 11  1  0
  2 12  1  0
  3 13  1  0
  3 14  1  0
  7 15  1  0
  7 16  1  0
  8 17  1  0
  9 18  1  0
  9 19  1  0
M  END
Download

PDB for HMDB0251128 (Diallyl sulfone)

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       7.700  -2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.160  -2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.390  -1.334   0.000  0.00  0.00           C+0
HETATM    4  S   UNK     0       3.850  -1.334   0.000  0.00  0.00           S+0
HETATM    5  O   UNK     0       3.850   0.206   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       3.850  -2.874   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6    7                                             
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
Download

3D PDB for HMDB0251128 (Diallyl sulfone)

COMPND    HMDB0251128
HETATM    1  C1  UNL     1      -3.574   0.348  -0.105  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.366   0.717  -0.516  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.182  -0.173  -0.410  1.00  0.00           C  
HETATM    4  S1  UNL     1       0.075   0.579   0.604  1.00  0.00           S  
HETATM    5  O1  UNL     1      -0.511   0.777   1.972  1.00  0.00           O  
HETATM    6  O2  UNL     1       0.462   1.929   0.085  1.00  0.00           O  
HETATM    7  C4  UNL     1       1.488  -0.459   0.744  1.00  0.00           C  
HETATM    8  C5  UNL     1       2.113  -0.753  -0.571  1.00  0.00           C  
HETATM    9  C6  UNL     1       3.371  -0.404  -0.806  1.00  0.00           C  
HETATM   10  H1  UNL     1      -3.677  -0.645   0.320  1.00  0.00           H  
HETATM   11  H2  UNL     1      -4.428   1.007  -0.189  1.00  0.00           H  
HETATM   12  H3  UNL     1      -2.253   1.703  -0.941  1.00  0.00           H  
HETATM   13  H4  UNL     1      -1.512  -1.084   0.125  1.00  0.00           H  
HETATM   14  H5  UNL     1      -0.775  -0.412  -1.422  1.00  0.00           H  
HETATM   15  H6  UNL     1       2.232   0.038   1.394  1.00  0.00           H  
HETATM   16  H7  UNL     1       1.147  -1.416   1.223  1.00  0.00           H  
HETATM   17  H8  UNL     1       1.568  -1.253  -1.364  1.00  0.00           H  
HETATM   18  H9  UNL     1       3.857  -0.601  -1.749  1.00  0.00           H  
HETATM   19  H10 UNL     1       3.966   0.102  -0.044  1.00  0.00           H  
CONECT    1    2    2   10   11
CONECT    2    3   12
CONECT    3    4   13   14
CONECT    4    5    5    6    6
CONECT    4    7
CONECT    7    8   15   16
CONECT    8    9    9   17
CONECT    9   18   19
END
Download

SMILES for HMDB0251128 (Diallyl sulfone)

C=CCS(=O)(=O)CC=C
Download

INCHI for HMDB0251128 (Diallyl sulfone)

InChI=1S/C6H10O2S/c1-3-5-9(7,8)6-4-2/h3-4H,1-2,5-6H2
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
Diallyl sulphoneGenerator
Chemical FormulaC6H10O2S
Average Molecular Weight146.2
Monoisotopic Molecular Weight146.040150736
IUPAC Name3-(prop-2-ene-1-sulfonyl)prop-1-ene
Traditional Name3-(prop-2-ene-1-sulfonyl)prop-1-ene
CAS Registry NumberNot Available
SMILES
C=CCS(=O)(=O)CC=C
InChI Identifier
InChI=1S/C6H10O2S/c1-3-5-9(7,8)6-4-2/h3-4H,1-2,5-6H2
InChI KeyNZEDMAWEJPYWCD-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
  • Allyl sulfur compound
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • 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
logP0.61ALOGPS
logP0.47ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)16.55ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area34.14 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity38.69 m³·mol⁻¹ChemAxon
Polarizability14.75 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+132.1130932474
DeepCCS[M-H]-129.94530932474
DeepCCS[M-2H]-166.1130932474
DeepCCS[M+Na]+140.90930932474
AllCCS[M+H]+133.932859911
AllCCS[M+H-H2O]+129.932859911
AllCCS[M+NH4]+137.732859911
AllCCS[M+Na]+138.832859911
AllCCS[M-H]-130.432859911
AllCCS[M+Na-2H]-133.232859911
AllCCS[M+HCOO]-136.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Diallyl sulfoneC=CCS(=O)(=O)CC=C1710.1Standard polar33892256
Diallyl sulfoneC=CCS(=O)(=O)CC=C1103.5Standard non polar33892256
Diallyl sulfoneC=CCS(=O)(=O)CC=C1143.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Diallyl sulfone GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-66f5fcd981678b80e8ad2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Diallyl sulfone 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 - Diallyl sulfone 10V, Positive-QTOFsplash10-052r-9600000000-d9061701bd076017c7882021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diallyl sulfone 20V, Positive-QTOFsplash10-0w2l-9700000000-a20600f6ad1f9709ae1b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diallyl sulfone 40V, Positive-QTOFsplash10-03di-9000000000-c227ff31aca62209a3f72021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diallyl sulfone 10V, Negative-QTOFsplash10-0002-0900000000-63784f85a5a1dc3f69f12021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diallyl sulfone 20V, Negative-QTOFsplash10-08fr-7900000000-ae37eab614ee46166f172021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diallyl sulfone 40V, Negative-QTOFsplash10-00or-9800000000-a51643a9401fc075bade2021-10-12Wishart 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 ID140500
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound159797
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 ]