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Showing metabocard for 1-(Methylthio)-1-butene (HMDB0038892)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 00:14:28 UTC
Update Date2023-02-21 17:26:45 UTC
HMDB IDHMDB0038892
Secondary Accession Numbers
  • HMDB38892
Metabolite Identification
Common Name1-(Methylthio)-1-butene
Description1-(Methylthio)-1-butene belongs to the class of organic compounds known as thioenol ethers. Thioenol ethers are compounds containing the enol ether functional group, with the formula R3SCR2=CR1. 1-(Methylthio)-1-butene is a sulfurous tasting compound. 1-(Methylthio)-1-butene has been detected, but not quantified in, nuts. This could make 1-(methylthio)-1-butene a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1-(Methylthio)-1-butene.
Structure
Data?1677000405
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0038892 (1-(Methylthio)-1-butene)


  Mrv0541 02241217332D          

  6  5  0  0  0  0            999 V2000
   -1.7866   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719   -0.2061    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866    0.2061    0.0000 C   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
Download

3D MOL for HMDB0038892 (1-(Methylthio)-1-butene)

HMDB0038892
     RDKit          3D
1-(Methylthio)-1-butene
 16 15  0  0  0  0  0  0  0  0999 V2000
   -2.5865    0.3862    0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5586   -0.0587   -0.7959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1831   -0.0493   -0.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5660   -1.1409   -0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2243   -1.1866    0.4100 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1710    0.2849    0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5776    0.0412   -0.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6646    1.5120    0.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3898   -0.0280    1.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6344    0.6446   -1.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8818   -1.0457   -1.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2515    0.8728    0.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1327   -2.0700   -0.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1439    0.0081   -0.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6296    1.0000   -0.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3572    0.8294    0.9778 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  2 11  1  0
  3 12  1  0
  4 13  1  0
  6 14  1  0
  6 15  1  0
  6 16  1  0
M  END
Download

3D SDF for HMDB0038892 (1-(Methylthio)-1-butene)


  Mrv0541 02241217332D          

  6  5  0  0  0  0            999 V2000
   -1.7866   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719   -0.2061    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866    0.2061    0.0000 C   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038892

> <DATABASE_NAME>
hmdb

> <SMILES>
CC\C=C\SC

> <INCHI_IDENTIFIER>
InChI=1S/C5H10S/c1-3-4-5-6-2/h4-5H,3H2,1-2H3/b5-4+

> <INCHI_KEY>
QOKMHYUWJKXWOV-SNAWJCMRSA-N

> <FORMULA>
C5H10S

> <MOLECULAR_WEIGHT>
102.198

> <EXACT_MASS>
102.05032101

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
12.451953354474137

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1E)-1-(methylsulfanyl)but-1-ene

> <ALOGPS_LOGP>
2.59

> <JCHEM_LOGP>
2.1714187053333336

> <ALOGPS_LOGS>
-2.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
33.0994

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.31e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1E)-1-(methylsulfanyl)but-1-ene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0038892 (1-(Methylthio)-1-butene)

HMDB0038892
     RDKit          3D
1-(Methylthio)-1-butene
 16 15  0  0  0  0  0  0  0  0999 V2000
   -2.5865    0.3862    0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5586   -0.0587   -0.7959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1831   -0.0493   -0.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5660   -1.1409   -0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2243   -1.1866    0.4100 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1710    0.2849    0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5776    0.0412   -0.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6646    1.5120    0.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3898   -0.0280    1.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6344    0.6446   -1.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8818   -1.0457   -1.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2515    0.8728    0.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1327   -2.0700   -0.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1439    0.0081   -0.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6296    1.0000   -0.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3572    0.8294    0.9778 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  2 11  1  0
  3 12  1  0
  4 13  1  0
  6 14  1  0
  6 15  1  0
  6 16  1  0
M  END
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PDB for HMDB0038892 (1-(Methylthio)-1-butene)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -3.335  -0.385   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.001   0.385   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.667  -0.385   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.667   0.385   0.000  0.00  0.00           C+0
HETATM    5  S   UNK     0       2.001  -0.385   0.000  0.00  0.00           S+0
HETATM    6  C   UNK     0       3.335   0.385   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END
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3D PDB for HMDB0038892 (1-(Methylthio)-1-butene)

COMPND    HMDB0038892
HETATM    1  C1  UNL     1      -2.586   0.386   0.212  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.559  -0.059  -0.796  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.183  -0.049  -0.270  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.566  -1.141  -0.213  1.00  0.00           C  
HETATM    5  S1  UNL     1       2.224  -1.187   0.410  1.00  0.00           S  
HETATM    6  C5  UNL     1       3.171   0.285   0.014  1.00  0.00           C  
HETATM    7  H1  UNL     1      -3.578   0.041  -0.150  1.00  0.00           H  
HETATM    8  H2  UNL     1      -2.665   1.512   0.234  1.00  0.00           H  
HETATM    9  H3  UNL     1      -2.390  -0.028   1.212  1.00  0.00           H  
HETATM   10  H4  UNL     1      -1.634   0.645  -1.665  1.00  0.00           H  
HETATM   11  H5  UNL     1      -1.882  -1.046  -1.162  1.00  0.00           H  
HETATM   12  H6  UNL     1       0.252   0.873   0.089  1.00  0.00           H  
HETATM   13  H7  UNL     1       0.133  -2.070  -0.572  1.00  0.00           H  
HETATM   14  H8  UNL     1       4.144   0.008  -0.457  1.00  0.00           H  
HETATM   15  H9  UNL     1       2.630   1.000  -0.632  1.00  0.00           H  
HETATM   16  H10 UNL     1       3.357   0.829   0.978  1.00  0.00           H  
CONECT    1    2    7    8    9
CONECT    2    3   10   11
CONECT    3    4    4   12
CONECT    4    5   13
CONECT    5    6
CONECT    6   14   15   16
END
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SMILES for HMDB0038892 (1-(Methylthio)-1-butene)

CC\C=C\SC
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INCHI for HMDB0038892 (1-(Methylthio)-1-butene)

InChI=1S/C5H10S/c1-3-4-5-6-2/h4-5H,3H2,1-2H3/b5-4+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(1Z)-1-(Methylsulfanyl)-1-buteneHMDB
1-(methylthio)-(e)-1-ButeneHMDB
1-(methylthio)-(Z)-1-ButeneHMDB
1-Buten-1-yl methyl sulfide, 8ciHMDB
2-Thia-3-hexeneHMDB
FEMA 3820HMDB
(1E)-1-(Methylsulphanyl)but-1-eneGenerator
Chemical FormulaC5H10S
Average Molecular Weight102.198
Monoisotopic Molecular Weight102.05032101
IUPAC Name(1E)-1-(methylsulfanyl)but-1-ene
Traditional Name(1E)-1-(methylsulfanyl)but-1-ene
CAS Registry Number32951-19-2
SMILES
CC\C=C\SC
InChI Identifier
InChI=1S/C5H10S/c1-3-4-5-6-2/h4-5H,3H2,1-2H3/b5-4+
InChI KeyQOKMHYUWJKXWOV-SNAWJCMRSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as thioenol ethers. Thioenol ethers are compounds containing the enol ether functional group, with the formula R3SCR2=CR1.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassThioethers
Sub ClassThioenol ethers
Direct ParentThioenol ethers
Alternative Parents
Substituents
  • Thioenolether
  • Sulfenyl compound
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point123.00 to 125.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility874.8 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.916 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.93 g/LALOGPS
logP2.59ALOGPS
logP2.17ChemAxon
logS-2ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity33.1 m³·mol⁻¹ChemAxon
Polarizability12.45 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]+122.04631661259
DarkChem[M-H]-116.82831661259
DeepCCS[M+H]+127.32630932474
DeepCCS[M-H]-125.43130932474
DeepCCS[M-2H]-160.8230932474
DeepCCS[M+Na]+135.24130932474
AllCCS[M+H]+123.832859911
AllCCS[M+H-H2O]+119.532859911
AllCCS[M+NH4]+127.932859911
AllCCS[M+Na]+129.132859911
AllCCS[M-H]-138.732859911
AllCCS[M+Na-2H]-143.432859911
AllCCS[M+HCOO]-148.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-(Methylthio)-1-buteneCC\C=C\SC1049.0Standard polar33892256
1-(Methylthio)-1-buteneCC\C=C\SC797.8Standard non polar33892256
1-(Methylthio)-1-buteneCC\C=C\SC809.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1-(Methylthio)-1-butene GC-MS (Non-derivatized) - 70eV, Positivesplash10-002f-9000000000-9bdeb99ad7a6ae52ca6b2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-(Methylthio)-1-butene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-(Methylthio)-1-butene 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 - 1-(Methylthio)-1-butene 10V, Positive-QTOFsplash10-0udi-2900000000-b864e4ef03356565e4302017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(Methylthio)-1-butene 20V, Positive-QTOFsplash10-0zfr-9700000000-6f80e138d6a1591d481f2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(Methylthio)-1-butene 40V, Positive-QTOFsplash10-052o-9000000000-a29c2a79d0cd5215e54e2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(Methylthio)-1-butene 10V, Negative-QTOFsplash10-0udj-9800000000-f7134ac5845152877ba92017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(Methylthio)-1-butene 20V, Negative-QTOFsplash10-0002-9100000000-de5e14466e78cb3837a62017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(Methylthio)-1-butene 40V, Negative-QTOFsplash10-0002-9000000000-54f50e6a6e8ff4b1009a2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(Methylthio)-1-butene 10V, Positive-QTOFsplash10-0zfr-8900000000-7503ff2dfd79b13d06582021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(Methylthio)-1-butene 20V, Positive-QTOFsplash10-08fu-9000000000-d69977034320e4f87d7d2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(Methylthio)-1-butene 40V, Positive-QTOFsplash10-0006-9000000000-b6e2fb5c4e91e0c3468d2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(Methylthio)-1-butene 10V, Negative-QTOFsplash10-0udi-2900000000-d68a764de6b03dddab562021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(Methylthio)-1-butene 20V, Negative-QTOFsplash10-0002-9000000000-e1d92d2a30bee517d7542021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(Methylthio)-1-butene 40V, Negative-QTOFsplash10-0002-9000000000-e1d92d2a30bee517d7542021-09-25Wishart 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 Locations
  • Membrane
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 IDFDB018354
KNApSAcK IDNot Available
Chemspider ID4519500
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5368103
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1584041
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.. .