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Showing metabocard for Allyl methyl sulfoxide (HMDB0112254)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2017-09-08 16:51:28 UTC
Update Date2023-02-21 17:31:19 UTC
HMDB IDHMDB0112254
Secondary Accession NumbersNone
Metabolite Identification
Common NameAllyl methyl sulfoxide
Descriptionallyl methyl sulfoxide belongs to the class of organic compounds known as sulfoxides. Sulfoxides are compounds containing a sulfoxide functional group, with the structure RS(=O)R' (R,R' not H). allyl methyl sulfoxide is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1677000679
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0112254 (Allyl methyl sulfoxide)


  Mrv1652310161900582D          

  6  5  0  0  0  0            999 V2000
   -0.4125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   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
  3  1  2  0  0  0  0
  4  3  1  0  0  0  0
  6  2  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
M  END
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3D MOL for HMDB0112254 (Allyl methyl sulfoxide)

HMDB0112254
     RDKit          3D
Allyl methyl sulfoxide
 14 13  0  0  0  0  0  0  0  0999 V2000
    2.3591   -0.1464    0.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1638   -0.3187   -0.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3310    0.8935   -0.6813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2191    0.8466    0.2230 S   0  0  0  0  0  4  0  0  0  0  0  0
   -2.1397   -0.6234   -0.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0106    0.9052    1.7236 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7444    0.8600    0.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9638   -1.0164    0.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8074   -1.2980   -0.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8661    1.8027   -0.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0991    0.8559   -1.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9705   -0.8424   -1.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7622   -1.4602    0.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2325   -0.4585   -0.1465 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  1  0
  4  6  2  0
  1  7  1  0
  1  8  1  0
  2  9  1  0
  3 10  1  0
  3 11  1  0
  5 12  1  0
  5 13  1  0
  5 14  1  0
M  END
Download

3D SDF for HMDB0112254 (Allyl methyl sulfoxide)


  Mrv1652310161900582D          

  6  5  0  0  0  0            999 V2000
   -0.4125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   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
  3  1  2  0  0  0  0
  4  3  1  0  0  0  0
  6  2  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0112254

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H8OS/c1-3-4-6(2)5/h3H,1,4H2,2H3

> <INCHI_KEY>
JWWFEYMQBBFIRT-UHFFFAOYSA-N

> <FORMULA>
C4H8OS

> <MOLECULAR_WEIGHT>
104.17

> <EXACT_MASS>
104.029586052

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
10.905844827837473

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methanesulfinylprop-1-ene

> <ALOGPS_LOGP>
-0.02

> <JCHEM_LOGP>
-0.5244266063333334

> <ALOGPS_LOGS>
-0.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.485054196992973

> <JCHEM_PKA_STRONGEST_BASIC>
-8.042369242439426

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
29.860300000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.01e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methanesulfinylprop-1-ene

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0112254 (Allyl methyl sulfoxide)

HMDB0112254
     RDKit          3D
Allyl methyl sulfoxide
 14 13  0  0  0  0  0  0  0  0999 V2000
    2.3591   -0.1464    0.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1638   -0.3187   -0.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3310    0.8935   -0.6813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2191    0.8466    0.2230 S   0  0  0  0  0  4  0  0  0  0  0  0
   -2.1397   -0.6234   -0.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0106    0.9052    1.7236 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7444    0.8600    0.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9638   -1.0164    0.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8074   -1.2980   -0.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8661    1.8027   -0.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0991    0.8559   -1.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9705   -0.8424   -1.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7622   -1.4602    0.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2325   -0.4585   -0.1465 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  1  0
  4  6  2  0
  1  7  1  0
  1  8  1  0
  2  9  1  0
  3 10  1  0
  3 11  1  0
  5 12  1  0
  5 13  1  0
  5 14  1  0
M  END
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PDB for HMDB0112254 (Allyl methyl sulfoxide)

HEADER    PROTEIN                                 16-OCT-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-OCT-19         0                                  
HETATM    1  C   UNK     0      -0.770  -4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.540   0.000   0.000  0.00  0.00           O+0
HETATM    6  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
CONECT    1    3                                                            
CONECT    2    6                                                            
CONECT    3    1    4                                                       
CONECT    4    3    6                                                       
CONECT    5    6                                                            
CONECT    6    2    4    5                                                  
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END
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3D PDB for HMDB0112254 (Allyl methyl sulfoxide)

COMPND    HMDB0112254
HETATM    1  C1  UNL     1       2.359  -0.146   0.156  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.164  -0.319  -0.379  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.331   0.893  -0.681  1.00  0.00           C  
HETATM    4  S1  UNL     1      -1.219   0.847   0.223  1.00  0.00           S  
HETATM    5  C4  UNL     1      -2.140  -0.623  -0.251  1.00  0.00           C  
HETATM    6  O1  UNL     1      -1.011   0.905   1.724  1.00  0.00           O  
HETATM    7  H1  UNL     1       2.744   0.860   0.379  1.00  0.00           H  
HETATM    8  H2  UNL     1       2.964  -1.016   0.377  1.00  0.00           H  
HETATM    9  H3  UNL     1       0.807  -1.298  -0.587  1.00  0.00           H  
HETATM   10  H4  UNL     1       0.866   1.803  -0.398  1.00  0.00           H  
HETATM   11  H5  UNL     1       0.099   0.856  -1.748  1.00  0.00           H  
HETATM   12  H6  UNL     1      -1.971  -0.842  -1.332  1.00  0.00           H  
HETATM   13  H7  UNL     1      -1.762  -1.460   0.365  1.00  0.00           H  
HETATM   14  H8  UNL     1      -3.233  -0.459  -0.146  1.00  0.00           H  
CONECT    1    2    2    7    8
CONECT    2    3    9
CONECT    3    4   10   11
CONECT    4    5    6    6
CONECT    5   12   13   14
END
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SMILES for HMDB0112254 (Allyl methyl sulfoxide)

CS(=O)CC=C
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INCHI for HMDB0112254 (Allyl methyl sulfoxide)

InChI=1S/C4H8OS/c1-3-4-6(2)5/h3H,1,4H2,2H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Allyl methyl sulphoxideGenerator
AMSOSMPDB, HMDB
3-(Methylsulfinyl)-1-propeneHMDB
Methyl 2-propenyl sulfoxideHMDB
Allyl methyl sulfoxideSMPDB
Methyl allyl sulphoxideGenerator, HMDB
3-Methanesulphinylprop-1-eneGenerator
Chemical FormulaC4H8OS
Average Molecular Weight104.17
Monoisotopic Molecular Weight104.029586052
IUPAC Name3-methanesulfinylprop-1-ene
Traditional Name3-methanesulfinylprop-1-ene
CAS Registry Number21892-75-1
SMILES
CS(=O)CC=C
InChI Identifier
InChI=1S/C4H8OS/c1-3-4-6(2)5/h3H,1,4H2,2H3
InChI KeyJWWFEYMQBBFIRT-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as sulfoxides. Sulfoxides are compounds containing a sulfoxide functional group, with the structure RS(=O)R' (R,R' not H).
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassSulfoxides
Sub ClassNot Available
Direct ParentSulfoxides
Alternative Parents
Substituents
  • Allyl sulfur compound
  • Sulfoxide
  • Sulfinyl compound
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • 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
PropertyValueSource
logP-0.02ALOGPS
logP-0.52ChemAxon
logS-0.54ALOGPS
pKa (Strongest Acidic)18.49ChemAxon
pKa (Strongest Basic)-8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity29.86 m³·mol⁻¹ChemAxon
Polarizability10.91 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
DarkChem[M+H]+120.56531661259
DarkChem[M-H]-113.35231661259
DeepCCS[M+H]+123.3930932474
DeepCCS[M-H]-121.4330932474
DeepCCS[M-2H]-156.86730932474
DeepCCS[M+Na]+131.38230932474
AllCCS[M+H]+124.232859911
AllCCS[M+H-H2O]+119.932859911
AllCCS[M+NH4]+128.332859911
AllCCS[M+Na]+129.532859911
AllCCS[M-H]-133.632859911
AllCCS[M+Na-2H]-138.232859911
AllCCS[M+HCOO]-143.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Allyl methyl sulfoxideCS(=O)CC=C1308.7Standard polar33892256
Allyl methyl sulfoxideCS(=O)CC=C816.1Standard non polar33892256
Allyl methyl sulfoxideCS(=O)CC=C808.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Allyl methyl sulfoxide GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-ade9b68b0d05111d06a72017-11-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Allyl methyl sulfoxide 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 - Allyl methyl sulfoxide 10V, Positive-QTOFsplash10-0a4i-4900000000-a4afc70586e0d1df847c2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allyl methyl sulfoxide 20V, Positive-QTOFsplash10-0a4i-9700000000-02a5e851a6e36a1b41722019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allyl methyl sulfoxide 40V, Positive-QTOFsplash10-0006-9000000000-a4882e3b60508f0a46402019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allyl methyl sulfoxide 10V, Negative-QTOFsplash10-0ik9-9400000000-0eabe792ac41039c9ffb2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allyl methyl sulfoxide 20V, Negative-QTOFsplash10-03di-9000000000-34090a2b04a2708ffb9e2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allyl methyl sulfoxide 40V, Negative-QTOFsplash10-03di-9000000000-1cb6146bf18e4abdf4bd2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allyl methyl sulfoxide 10V, Negative-QTOFsplash10-03di-9000000000-433cb4a770ae8f69c6152021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allyl methyl sulfoxide 20V, Negative-QTOFsplash10-03di-9000000000-433cb4a770ae8f69c6152021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allyl methyl sulfoxide 40V, Negative-QTOFsplash10-0006-9000000000-1f48d3d5143dac6b46512021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allyl methyl sulfoxide 10V, Positive-QTOFsplash10-06r6-9200000000-d49aa4f93029088bf50d2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allyl methyl sulfoxide 20V, Positive-QTOFsplash10-0006-9000000000-6deb596e354e65107c012021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allyl methyl sulfoxide 40V, Positive-QTOFsplash10-03di-9000000000-89fe68fbc183b7a660612021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Breast Milk
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
Breast MilkDetected but not QuantifiedNot QuantifiedAdult (>18 years old)FemaleNormal details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal 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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10887844
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. Scheffler L, Sauermann Y, Zeh G, Hauf K, Heinlein A, Sharapa C, Buettner A: Detection of Volatile Metabolites of Garlic in Human Breast Milk. Metabolites. 2016 Jun 6;6(2). pii: E18. doi: 10.3390/metabo6020018. [PubMed:27275838 ]
  2. Scheffler L, Sauermann Y, Heinlein A, Sharapa C, Buettner A: Detection of Volatile Metabolites Derived from Garlic (Allium sativum) in Human Urine. Metabolites. 2016 Dec 1;6(4). pii: E43. [PubMed:27916960 ]