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Showing metabocard for 3-dimethylsulfoniopropionaldehyde (HMDB0304127)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 07:24:20 UTC
Update Date2021-09-24 07:24:20 UTC
HMDB IDHMDB0304127
Secondary Accession NumbersNone
Metabolite Identification
Common Name3-dimethylsulfoniopropionaldehyde
Description3-dimethylsulfoniopropionaldehyde, also known as dmsp-aldehyde, is a member of the class of compounds known as alpha-hydrogen aldehydes. Alpha-hydrogen aldehydes are aldehydes with the general formula HC(H)(R)C(=O)H, where R is an organyl group. 3-dimethylsulfoniopropionaldehyde is slightly soluble (in water) and an extremely weak acidic compound (based on its pKa). 3-dimethylsulfoniopropionaldehyde can be found in a number of food items such as chinese chestnut, welsh onion, dandelion, and parsnip, which makes 3-dimethylsulfoniopropionaldehyde a potential biomarker for the consumption of these food products.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0304127 (3-dimethylsulfoniopropionaldehyde)

  Mrv1533005141521392D          

  7  6  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 S   0  3  0  0  0  0  0  0  0  0  0  0
    0.5230    1.9520    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
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
M  CHG  1   2   1
M  END
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3D MOL for HMDB0304127 (3-dimethylsulfoniopropionaldehyde)

HMDB0304127
     RDKit          3D
3-dimethylsulfoniopropionaldehyde
 18 17  0  0  0  0  0  0  0  0999 V2000
   -1.7731    0.1927    1.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9347   -0.6652   -0.2144 S   0  0  0  0  0  3  0  0  0  0  0  0
   -1.8441   -0.4392   -1.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7283   -0.0789   -0.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5506   -0.2614    0.8239 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9187    0.2549    0.5636 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2269    0.7304   -0.5115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4327    0.9983    0.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4703   -0.5567    1.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0975    0.5259    1.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2944   -0.9056   -2.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0082    0.6482   -1.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8636   -0.8867   -1.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1911   -0.7158   -1.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7856    0.9505   -0.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0889    0.3552    1.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5485   -1.2977    1.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6801    0.2205    1.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  3 11  1  0
  3 12  1  0
  3 13  1  0
  4 14  1  0
  4 15  1  0
  5 16  1  0
  5 17  1  0
  6 18  1  0
M  CHG  1   2   1
M  END
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3D SDF for HMDB0304127 (3-dimethylsulfoniopropionaldehyde)

  Mrv1533005141521392D          

  7  6  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 S   0  3  0  0  0  0  0  0  0  0  0  0
    0.5230    1.9520    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
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
M  CHG  1   2   1
M  END
> <DATABASE_ID>
HMDB0304127

> <DATABASE_NAME>
hmdb

> <SMILES>
C[S+](C)CCC=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H11OS/c1-7(2)5-3-4-6/h4H,3,5H2,1-2H3/q+1

> <INCHI_KEY>
OISJAAYQHIBAQP-UHFFFAOYSA-N

> <FORMULA>
C5H11OS

> <MOLECULAR_WEIGHT>
119.2

> <EXACT_MASS>
119.052512568

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
13.426529979125272

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dimethyl(3-oxopropyl)sulfanium

> <ALOGPS_LOGP>
1.60

> <JCHEM_LOGP>
-0.6246288805426119

> <ALOGPS_LOGS>
-2.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.48392364863842

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0302177071236684

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
32.3109

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.56e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dimethyl(3-oxopropyl)sulfanium

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0304127 (3-dimethylsulfoniopropionaldehyde)

HMDB0304127
     RDKit          3D
3-dimethylsulfoniopropionaldehyde
 18 17  0  0  0  0  0  0  0  0999 V2000
   -1.7731    0.1927    1.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9347   -0.6652   -0.2144 S   0  0  0  0  0  3  0  0  0  0  0  0
   -1.8441   -0.4392   -1.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7283   -0.0789   -0.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5506   -0.2614    0.8239 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9187    0.2549    0.5636 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2269    0.7304   -0.5115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4327    0.9983    0.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4703   -0.5567    1.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0975    0.5259    1.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2944   -0.9056   -2.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0082    0.6482   -1.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8636   -0.8867   -1.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1911   -0.7158   -1.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7856    0.9505   -0.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0889    0.3552    1.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5485   -1.2977    1.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6801    0.2205    1.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  3 11  1  0
  3 12  1  0
  3 13  1  0
  4 14  1  0
  4 15  1  0
  5 16  1  0
  5 17  1  0
  6 18  1  0
M  CHG  1   2   1
M  END
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PDB for HMDB0304127 (3-dimethylsulfoniopropionaldehyde)

HEADER    PROTEIN                                 14-MAY-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-15         0                                  
HETATM    1  C   UNK     0      -0.357   1.334   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0       0.976   2.104   0.000  0.00  0.00           S+1
HETATM    3  C   UNK     0       0.976   3.644   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.977   1.334   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       6.311   2.104   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
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3D PDB for HMDB0304127 (3-dimethylsulfoniopropionaldehyde)

COMPND    HMDB0304127
HETATM    1  C1  UNL     1      -1.773   0.193   1.092  1.00  0.00           C  
HETATM    2  S1  UNL     1      -0.935  -0.665  -0.214  1.00  0.00           S1+
HETATM    3  C2  UNL     1      -1.844  -0.439  -1.698  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.728  -0.079  -0.414  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.551  -0.261   0.824  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.919   0.255   0.564  1.00  0.00           C  
HETATM    7  O1  UNL     1       3.227   0.730  -0.511  1.00  0.00           O  
HETATM    8  H1  UNL     1      -2.433   0.998   0.693  1.00  0.00           H  
HETATM    9  H2  UNL     1      -2.470  -0.557   1.568  1.00  0.00           H  
HETATM   10  H3  UNL     1      -1.097   0.526   1.884  1.00  0.00           H  
HETATM   11  H4  UNL     1      -1.294  -0.906  -2.542  1.00  0.00           H  
HETATM   12  H5  UNL     1      -2.008   0.648  -1.858  1.00  0.00           H  
HETATM   13  H6  UNL     1      -2.864  -0.887  -1.569  1.00  0.00           H  
HETATM   14  H7  UNL     1       1.191  -0.716  -1.211  1.00  0.00           H  
HETATM   15  H8  UNL     1       0.786   0.951  -0.764  1.00  0.00           H  
HETATM   16  H9  UNL     1       1.089   0.355   1.635  1.00  0.00           H  
HETATM   17  H10 UNL     1       1.549  -1.298   1.192  1.00  0.00           H  
HETATM   18  H11 UNL     1       3.680   0.220   1.330  1.00  0.00           H  
CONECT    1    2    8    9   10
CONECT    2    3    4
CONECT    3   11   12   13
CONECT    4    5   14   15
CONECT    5    6   16   17
CONECT    6    7    7   18
END
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SMILES for HMDB0304127 (3-dimethylsulfoniopropionaldehyde)

C[S+](C)CCC=O
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INCHI for HMDB0304127 (3-dimethylsulfoniopropionaldehyde)

InChI=1S/C5H11OS/c1-7(2)5-3-4-6/h4H,3,5H2,1-2H3/q+1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
3-DimethylsulphoniopropionaldehydeGenerator
DMSP-AldehydeMetaCyc
DMSP-AldMeSH
Chemical FormulaC5H11OS
Average Molecular Weight119.2
Monoisotopic Molecular Weight119.052512568
IUPAC Namedimethyl(3-oxopropyl)sulfanium
Traditional Namedimethyl(3-oxopropyl)sulfanium
CAS Registry NumberNot Available
SMILES
C[S+](C)CCC=O
InChI Identifier
InChI=1S/C5H11OS/c1-7(2)5-3-4-6/h4H,3,5H2,1-2H3/q+1
InChI KeyOISJAAYQHIBAQP-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
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organic cation
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
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
Predicted Chromatographic Properties
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-dimethylsulfoniopropionaldehyde 10V, Positive-QTOFsplash10-0gb9-1900000000-f0d75f2491a012e7de9b2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-dimethylsulfoniopropionaldehyde 20V, Positive-QTOFsplash10-0a4i-9300000000-affda9b28a7e8cd5c0562019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-dimethylsulfoniopropionaldehyde 40V, Positive-QTOFsplash10-03g3-9000000000-330ae0aa1fc1ee725c342019-02-23Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
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 IDFDB030422
KNApSAcK IDNot Available
Chemspider ID21378581
KEGG Compound IDNot Available
BioCyc IDCPD-10472
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID74027
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 ReferencesNot Available