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Showing NP-Card for 3-dimethylsulfoniopropionaldehyde (NP0339827)

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Record Information
Version2.0
Created at2024-09-11 23:44:31 UTC
Updated at2024-09-11 23:44:32 UTC
NP-MRD IDNP0339827
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-dimethylsulfoniopropionaldehyde
Description 3-dimethylsulfoniopropionaldehyde was first documented in 1997 (PMID: 12223684).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0339827 (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 NP0339827 (3-dimethylsulfoniopropionaldehyde)

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3D SDF for NP0339827 (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>
NP0339827

> <DATABASE_NAME>
NP-MRD

> <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 NP0339827 (3-dimethylsulfoniopropionaldehyde)
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PDB for NP0339827 (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 NP0339827 (3-dimethylsulfoniopropionaldehyde)
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SMILES for NP0339827 (3-dimethylsulfoniopropionaldehyde)
C[S+](C)CCC=O
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INCHI for NP0339827 (3-dimethylsulfoniopropionaldehyde)
InChI=1S/C5H11OS/c1-7(2)5-3-4-6/h4H,3,5H2,1-2H3/q+1
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Synonyms
ValueSource
3-DimethylsulphoniopropionaldehydeGenerator
DMSP-AldehydeMetaCyc
DMSP-AldMeSH
Chemical FormulaC5H11OS
Average Mass119.2000 Da
Monoisotopic Mass119.05251 Da
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
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
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
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.6ALOGPS
logP-0.62ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)16.48ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity32.31 m³·mol⁻¹ChemAxon
Polarizability13.43 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB030422  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDCPD-10472  
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound19824238  
PDB IDNot Available
ChEBI ID74027  
Good Scents IDNot Available
References
General References
  1. Trossat C, Rathinasabapathi B, Hanson AD: Transgenically Expressed Betaine Aldehyde Dehydrogenase Efficiently Catalyzes Oxidation of Dimethylsulfoniopropionaldehyde and [omega]-Aminoaldehydes. Plant Physiol. 1997 Apr;113(4):1457-1461. doi: 10.1104/pp.113.4.1457. [PubMed:12223684  ] 
  2. Kopecny D, Koncitikova R, Tylichova M, Vigouroux A, Moskalikova H, Soural M, Sebela M, Morera S: Plant ALDH10 family: identifying critical residues for substrate specificity and trapping a thiohemiacetal intermediate. J Biol Chem. 2013 Mar 29;288(13):9491-507. doi: 10.1074/jbc.M112.443952. Epub  2013 Feb 13. [PubMed:23408433  ] 
  3. Kocsis MG, Nolte KD, Rhodes D, Shen TL, Gage DA, Hanson AD: Dimethylsulfoniopropionate biosynthesis in Spartina alterniflora1. Evidence that S-methylmethionine and dimethylsulfoniopropylamine are intermediates. Plant Physiol. 1998 May;117(1):273-81. doi: 10.1104/pp.117.1.273. [PubMed:9576797  ]