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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
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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
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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

$$$$
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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
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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
Predicted Chromatographic Properties
Spectra
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.. .