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Showing metabocard for 3-(Methylthio)propanal (HMDB0031857)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:45:59 UTC
Update Date2023-02-21 17:21:24 UTC
HMDB IDHMDB0031857
Secondary Accession Numbers
  • HMDB31857
Metabolite Identification
Common Name3-(Methylthio)propanal
Description3-(Methylthio)propanal, also known as 3-methylsulfanylpropanal or 4-thiapentanal, belongs to the class of organic compounds known as alpha-hydrogen aldehydes. These are aldehydes with the general formula HC(H)(R)C(=O)H, where R is an organyl group. 3-(Methylthio)propanal is a beef, cooked potato, and creamy tasting compound. 3-(Methylthio)propanal has been detected, but not quantified, in several different foods, such as anises, sparkleberries, oats, passion fruits, and hard wheats.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031857 (3-(Methylthio)propanal)

  Mrv1652305261923562D          

  6  5  0  0  0  0            999 V2000
    3.3809    1.1270    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
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  1  1  0  0  0  0
  6  4  1  0  0  0  0
M  END
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3D MOL for HMDB0031857 (3-(Methylthio)propanal)

HMDB0031857
     RDKit          3D
3-(Methylthio)propanal
 14 13  0  0  0  0  0  0  0  0999 V2000
   -2.2596   -0.3138    0.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9026    0.0955    1.2687 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4072    1.0259    0.4596 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1212    0.2040   -0.6036 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7266   -0.9947    0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7641   -1.0067    0.6524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1818    0.2085    0.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0963    0.0476   -0.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4167   -1.4171    0.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1673    1.2743    1.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0817    1.9535   -0.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9142    0.8933   -1.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4731   -0.0383   -1.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2014   -1.9320   -0.0961 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  1  0
  5  6  2  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  3 10  1  0
  3 11  1  0
  4 12  1  0
  4 13  1  0
  5 14  1  0
M  END
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3D SDF for HMDB0031857 (3-(Methylthio)propanal)

  Mrv1652305261923562D          

  6  5  0  0  0  0            999 V2000
    3.3809    1.1270    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
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  1  1  0  0  0  0
  6  4  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031857

> <DATABASE_NAME>
hmdb

> <SMILES>
CSCCC=O

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

> <INCHI_KEY>
CLUWOWRTHNNBBU-UHFFFAOYSA-N

> <FORMULA>
C4H8OS

> <MOLECULAR_WEIGHT>
104.171

> <EXACT_MASS>
104.029585568

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
11.311066632000678

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(methylsulfanyl)propanal

> <ALOGPS_LOGP>
1.22

> <JCHEM_LOGP>
0.6761813296666669

> <ALOGPS_LOGS>
-0.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.452175384550326

> <JCHEM_PKA_STRONGEST_BASIC>
-6.9627967263333685

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
28.799500000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.31e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methional

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0031857 (3-(Methylthio)propanal)

HMDB0031857
     RDKit          3D
3-(Methylthio)propanal
 14 13  0  0  0  0  0  0  0  0999 V2000
   -2.2596   -0.3138    0.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9026    0.0955    1.2687 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4072    1.0259    0.4596 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1212    0.2040   -0.6036 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7266   -0.9947    0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7641   -1.0067    0.6524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1818    0.2085    0.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0963    0.0476   -0.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4167   -1.4171    0.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1673    1.2743    1.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0817    1.9535   -0.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9142    0.8933   -1.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4731   -0.0383   -1.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2014   -1.9320   -0.0961 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  1  0
  5  6  2  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  3 10  1  0
  3 11  1  0
  4 12  1  0
  4 13  1  0
  5 14  1  0
M  END
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PDB for HMDB0031857 (3-(Methylthio)propanal)

HEADER    PROTEIN                                 26-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-19         0                                  
HETATM    1  C   UNK     0       6.311   2.104   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       0.976   2.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.357   1.334   0.000  0.00  0.00           O+0
HETATM    6  S   UNK     0       4.977   1.334   0.000  0.00  0.00           S+0
CONECT    1    6                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3                                                            
CONECT    6    1    4                                                       
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END
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3D PDB for HMDB0031857 (3-(Methylthio)propanal)

COMPND    HMDB0031857
HETATM    1  C1  UNL     1      -2.260  -0.314   0.175  1.00  0.00           C  
HETATM    2  S1  UNL     1      -0.903   0.096   1.269  1.00  0.00           S  
HETATM    3  C2  UNL     1       0.407   1.026   0.460  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.121   0.204  -0.604  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.727  -0.995   0.021  1.00  0.00           C  
HETATM    6  O1  UNL     1       2.764  -1.007   0.652  1.00  0.00           O  
HETATM    7  H1  UNL     1      -3.182   0.209   0.533  1.00  0.00           H  
HETATM    8  H2  UNL     1      -2.096   0.048  -0.868  1.00  0.00           H  
HETATM    9  H3  UNL     1      -2.417  -1.417   0.201  1.00  0.00           H  
HETATM   10  H4  UNL     1       1.167   1.274   1.225  1.00  0.00           H  
HETATM   11  H5  UNL     1       0.082   1.953  -0.005  1.00  0.00           H  
HETATM   12  H6  UNL     1       1.914   0.893  -1.015  1.00  0.00           H  
HETATM   13  H7  UNL     1       0.473  -0.038  -1.450  1.00  0.00           H  
HETATM   14  H8  UNL     1       1.201  -1.932  -0.096  1.00  0.00           H  
CONECT    1    2    7    8    9
CONECT    2    3
CONECT    3    4   10   11
CONECT    4    5   12   13
CONECT    5    6    6   14
END
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SMILES for HMDB0031857 (3-(Methylthio)propanal)

CSCCC=O
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INCHI for HMDB0031857 (3-(Methylthio)propanal)

InChI=1S/C4H8OS/c1-6-4-2-3-5/h3H,2,4H2,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
Chemical FormulaC4H8OS
Average Molecular Weight104.171
Monoisotopic Molecular Weight104.029585568
IUPAC Name3-(methylsulfanyl)propanal
Traditional Namemethional
CAS Registry Number3268-49-3
SMILES
CSCCC=O
InChI Identifier
InChI=1S/C4H8OS/c1-6-4-2-3-5/h3H,2,4H2,1H3
InChI KeyCLUWOWRTHNNBBU-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alpha-hydrogen aldehydes. These are aldehydes with the general formula HC(H)(R)C(=O)H, where R is an organyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAlpha-hydrogen aldehydes
Alternative Parents
Substituents
  • Alpha-hydrogen aldehyde
  • Dialkylthioether
  • Sulfenyl compound
  • Thioether
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Industrial applicationBiological role
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 Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Nonalcoholic fatty liver disease (NAFLD)		 details
Associated Disorders and Diseases
Disease References
Nonalcoholic fatty liver disease
  1. Raman M, Ahmed I, Gillevet PM, Probert CS, Ratcliffe NM, Smith S, Greenwood R, Sikaroodi M, Lam V, Crotty P, Bailey J, Myers RP, Rioux KP: Fecal microbiome and volatile organic compound metabolome in obese humans with nonalcoholic fatty liver disease. Clin Gastroenterol Hepatol. 2013 Jul;11(7):868-75.e1-3. doi: 10.1016/j.cgh.2013.02.015. Epub 2013 Feb 27. [PubMed:23454028 ]
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB008541
KNApSAcK IDNot Available
Chemspider ID17597
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound18635
PDB IDNot Available
ChEBI ID49017
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.. .