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Showing metabocard for (Methylthio)acetaldehyde (HMDB0031718)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:45:00 UTC
Update Date2023-02-21 17:21:15 UTC
HMDB IDHMDB0031718
Secondary Accession Numbers
  • HMDB31718
Metabolite Identification
Common Name(Methylthio)acetaldehyde
Description(Methylthio)acetaldehyde, also known as 2-[methylthio]ethanal or methylmercapto acetaldehyde, belongs to the class of organic compounds known as dialkylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two alkyl groups (Methylthio)acetaldehyde is a garlic, mustard, and nutty tasting compound. Based on a literature review very few articles have been published on (Methylthio)acetaldehyde.
Structure
Data?1677000075
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031718 ((Methylthio)acetaldehyde)


  Mrv0541 05061306052D          

  5  4  0  0  0  0            999 V2000
   -0.4125    0.7145    0.0000 C   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
    2.0625   -0.7145    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  2  1  0  0  0  0
  4  2  2  0  0  0  0
  5  1  1  0  0  0  0
  5  3  1  0  0  0  0
M  END
Download

3D MOL for HMDB0031718 ((Methylthio)acetaldehyde)

HMDB0031718
     RDKit          3D
(Methylthio)acetaldehyde
 11 10  0  0  0  0  0  0  0  0999 V2000
    1.7876    0.5321   -0.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8864   -0.4643    0.7221 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7692   -0.8906    0.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6466    0.2854    0.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8032    0.0888   -0.3617 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6808    0.0717   -1.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3225    1.5363   -0.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8689    0.5712   -0.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7183   -1.4754   -0.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2057   -1.5619    0.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4033    1.3066    0.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  1  6  1  0
  1  7  1  0
  1  8  1  0
  3  9  1  0
  3 10  1  0
  4 11  1  0
M  END
Download

3D SDF for HMDB0031718 ((Methylthio)acetaldehyde)


  Mrv0541 05061306052D          

  5  4  0  0  0  0            999 V2000
   -0.4125    0.7145    0.0000 C   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
    2.0625   -0.7145    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  2  1  0  0  0  0
  4  2  2  0  0  0  0
  5  1  1  0  0  0  0
  5  3  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031718

> <DATABASE_NAME>
hmdb

> <SMILES>
CSCC=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H6OS/c1-5-3-2-4/h2H,3H2,1H3

> <INCHI_KEY>
NCNSBFDGXBKAKB-UHFFFAOYSA-N

> <FORMULA>
C3H6OS

> <MOLECULAR_WEIGHT>
90.144

> <EXACT_MASS>
90.013935504

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
9.285289427584601

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(methylsulfanyl)acetaldehyde

> <ALOGPS_LOGP>
0.89

> <JCHEM_LOGP>
0.2316126646666668

> <ALOGPS_LOGS>
-0.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.739835106213892

> <JCHEM_PKA_STRONGEST_BASIC>
-7.1860105364177524

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
24.198500000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.84e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(methylsulfanyl)acetaldehyde

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0031718 ((Methylthio)acetaldehyde)

HMDB0031718
     RDKit          3D
(Methylthio)acetaldehyde
 11 10  0  0  0  0  0  0  0  0999 V2000
    1.7876    0.5321   -0.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8864   -0.4643    0.7221 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7692   -0.8906    0.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6466    0.2854    0.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8032    0.0888   -0.3617 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6808    0.0717   -1.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3225    1.5363   -0.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8689    0.5712   -0.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7183   -1.4754   -0.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2057   -1.5619    0.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4033    1.3066    0.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  1  6  1  0
  1  7  1  0
  1  8  1  0
  3  9  1  0
  3 10  1  0
  4 11  1  0
M  END
Download

PDB for HMDB0031718 ((Methylthio)acetaldehyde)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       3.850  -1.334   0.000  0.00  0.00           O+0
HETATM    5  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
CONECT    1    5                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2                                                            
CONECT    5    1    3                                                       
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END
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3D PDB for HMDB0031718 ((Methylthio)acetaldehyde)

COMPND    HMDB0031718
HETATM    1  C1  UNL     1       1.788   0.532  -0.490  1.00  0.00           C  
HETATM    2  S1  UNL     1       0.886  -0.464   0.722  1.00  0.00           S  
HETATM    3  C2  UNL     1      -0.769  -0.891   0.147  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.647   0.285   0.031  1.00  0.00           C  
HETATM    5  O1  UNL     1      -2.803   0.089  -0.362  1.00  0.00           O  
HETATM    6  H1  UNL     1       1.681   0.072  -1.484  1.00  0.00           H  
HETATM    7  H2  UNL     1       1.322   1.536  -0.499  1.00  0.00           H  
HETATM    8  H3  UNL     1       2.869   0.571  -0.278  1.00  0.00           H  
HETATM    9  H4  UNL     1      -0.718  -1.475  -0.807  1.00  0.00           H  
HETATM   10  H5  UNL     1      -1.206  -1.562   0.935  1.00  0.00           H  
HETATM   11  H6  UNL     1      -1.403   1.307   0.246  1.00  0.00           H  
CONECT    1    2    6    7    8
CONECT    2    3
CONECT    3    4    9   10
CONECT    4    5    5   11
END
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SMILES for HMDB0031718 ((Methylthio)acetaldehyde)

CSCC=O
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INCHI for HMDB0031718 ((Methylthio)acetaldehyde)

InChI=1S/C3H6OS/c1-5-3-2-4/h2H,3H2,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-(Methylmercapto)acetaldehydeChEBI
2-(Methylsulfanyl)acetaldehydeChEBI
2-(Methylthio)acetaldehydeChEBI
2-[Methylthio]ethanalChEBI
2-MethylthioacetaldehydeChEBI
Methylmercapto acetaldehydeChEBI
MethylthioethanalChEBI
2-(Methylsulphanyl)acetaldehydeGenerator
2-MethylsulfanylacetaldehydeHMDB
FEMA 3206HMDB
MethylthioacetaldehydeHMDB
(Methylsulphanyl)acetaldehydeGenerator
Chemical FormulaC3H6OS
Average Molecular Weight90.144
Monoisotopic Molecular Weight90.013935504
IUPAC Name2-(methylsulfanyl)acetaldehyde
Traditional Name2-(methylsulfanyl)acetaldehyde
CAS Registry Number23328-62-3
SMILES
CSCC=O
InChI Identifier
InChI=1S/C3H6OS/c1-5-3-2-4/h2H,3H2,1H3
InChI KeyNCNSBFDGXBKAKB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dialkylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two alkyl groups.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassThioethers
Sub ClassDialkylthioethers
Direct ParentDialkylthioethers
Alternative Parents
Substituents
  • Dialkylthioether
  • Sulfenyl compound
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aldehyde
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
Role
Industrial application
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
Water Solubility38.4 g/LALOGPS
logP0.89ALOGPS
logP0.23ChemAxon
logS-0.37ALOGPS
pKa (Strongest Acidic)13.74ChemAxon
pKa (Strongest Basic)-7.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity24.2 m³·mol⁻¹ChemAxon
Polarizability9.29 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]+115.8831661259
DarkChem[M-H]-108.71431661259
DeepCCS[M+H]+123.45330932474
DeepCCS[M-H]-121.55830932474
DeepCCS[M-2H]-156.96830932474
DeepCCS[M+Na]+131.37330932474
AllCCS[M+H]+122.132859911
AllCCS[M+H-H2O]+117.832859911
AllCCS[M+NH4]+126.132859911
AllCCS[M+Na]+127.332859911
AllCCS[M-H]-140.432859911
AllCCS[M+Na-2H]-145.932859911
AllCCS[M+HCOO]-152.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(Methylthio)acetaldehydeCSCC=O1282.8Standard polar33892256
(Methylthio)acetaldehydeCSCC=O734.8Standard non polar33892256
(Methylthio)acetaldehydeCSCC=O790.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(Methylthio)acetaldehyde,1TMS,isomer #1CSC=CO[Si](C)(C)C1006.3Semi standard non polar33892256
(Methylthio)acetaldehyde,1TMS,isomer #1CSC=CO[Si](C)(C)C924.1Standard non polar33892256
(Methylthio)acetaldehyde,1TBDMS,isomer #1CSC=CO[Si](C)(C)C(C)(C)C1221.9Semi standard non polar33892256
(Methylthio)acetaldehyde,1TBDMS,isomer #1CSC=CO[Si](C)(C)C(C)(C)C1174.3Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (Methylthio)acetaldehyde GC-MS (Non-derivatized) - 70eV, Positivesplash10-0007-9000000000-6065f640de69bbdb7d442017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (Methylthio)acetaldehyde 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 - (Methylthio)acetaldehyde 10V, Positive-QTOFsplash10-0006-9000000000-f18a53fdf202845d9de22016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Methylthio)acetaldehyde 20V, Positive-QTOFsplash10-0006-9000000000-241963a830b2b2463d8f2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Methylthio)acetaldehyde 40V, Positive-QTOFsplash10-00di-9000000000-e76adb3f5b9e2523efcc2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Methylthio)acetaldehyde 10V, Negative-QTOFsplash10-0002-9000000000-2ee324b8c27fce7af5872016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Methylthio)acetaldehyde 20V, Negative-QTOFsplash10-000m-9000000000-5ffb46d1887ac4369e612016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Methylthio)acetaldehyde 40V, Negative-QTOFsplash10-0007-9000000000-80d19f10ee29064ac9be2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Methylthio)acetaldehyde 10V, Negative-QTOFsplash10-0002-9000000000-e1d92d2a30bee517d7542021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Methylthio)acetaldehyde 20V, Negative-QTOFsplash10-0002-9000000000-e1d92d2a30bee517d7542021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Methylthio)acetaldehyde 40V, Negative-QTOFsplash10-0002-9000000000-e1d92d2a30bee517d7542021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Methylthio)acetaldehyde 10V, Positive-QTOFsplash10-03di-9000000000-a69c972125cbbf6fc1d52021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Methylthio)acetaldehyde 20V, Positive-QTOFsplash10-03di-9000000000-49a04a9f08aed12bd6e12021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Methylthio)acetaldehyde 40V, Positive-QTOFsplash10-0002-9000000000-a287554b4517839806be2021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart 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
  • Cytoplasm
  • Extracellular
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 IDFDB008381
KNApSAcK IDNot Available
Chemspider ID9063092
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10887828
PDB IDNot Available
ChEBI ID141184
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. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .