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Showing metabocard for Methional diethyl acetal (HMDB0041608)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 03:18:03 UTC
Update Date2023-02-21 17:28:52 UTC
HMDB IDHMDB0041608
Secondary Accession Numbers
  • HMDB41608
Metabolite Identification
Common NameMethional diethyl acetal
DescriptionMethional diethyl acetal belongs to the class of organic compounds known as acetals. Acetals are compounds having the structure R2C(OR')2 ( R' not Hydrogen) and thus diethers of geminal diols. Originally, the term was confined to derivatives of aldehydes (one R = H), but it now applies equally to derivatives of ketones (neither R = H ). Mixed acetals have different R' groups. Methional diethyl acetal is a cabbage and pungent tasting compound. Based on a literature review very few articles have been published on Methional diethyl acetal.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0041608 (Methional diethyl acetal)

  Mrv1652307201900092D          

 11 10  0  0  0  0            999 V2000
    1.2375   -2.1434    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
    5.3625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  4  1  0  0  0  0
  9  8  1  0  0  0  0
 10  5  1  0  0  0  0
 10  8  1  0  0  0  0
 11  3  1  0  0  0  0
 11  7  1  0  0  0  0
M  END
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3D MOL for HMDB0041608 (Methional diethyl acetal)

HMDB0041608
     RDKit          3D
Methional diethyl acetal
 29 28  0  0  0  0  0  0  0  0999 V2000
    0.5408    3.4111    0.6290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1856    2.0841    0.7983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1238    1.4418   -0.4348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7698    0.1942   -0.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382   -0.8504   -0.8338 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4469   -0.8816    0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5606   -2.1706   -0.5768 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0570   -2.3045    0.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7553    0.2472   -1.3771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0297    0.0507   -0.9078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1088   -1.3243   -0.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619    3.1677    0.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7866    3.8885    1.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1137    4.0468   -0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3017    1.5103    1.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2141    2.3022    1.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1785    0.0016    0.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5699   -0.6739   -1.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2075   -1.8653   -0.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2049   -1.1201    1.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0025    0.0667    0.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0956   -3.3405    0.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9221   -2.2132   -0.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1173   -1.5325    1.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3949    0.8387   -0.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7038    0.0519   -1.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1813   -1.6573   -0.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5926   -2.0836   -0.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7464   -1.2855    0.7765 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  1  0
  6  7  1  0
  7  8  1  0
  4  9  1  0
  9 10  1  0
 10 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  8 22  1  0
  8 23  1  0
  8 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
M  END
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3D SDF for HMDB0041608 (Methional diethyl acetal)

  Mrv1652307201900092D          

 11 10  0  0  0  0            999 V2000
    1.2375   -2.1434    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
    5.3625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  4  1  0  0  0  0
  9  8  1  0  0  0  0
 10  5  1  0  0  0  0
 10  8  1  0  0  0  0
 11  3  1  0  0  0  0
 11  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041608

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC(CCSC)OCC

> <INCHI_IDENTIFIER>
InChI=1S/C8H18O2S/c1-4-9-8(10-5-2)6-7-11-3/h8H,4-7H2,1-3H3

> <INCHI_KEY>
FKAZTVDSOBDTFU-UHFFFAOYSA-N

> <FORMULA>
C8H18O2S

> <MOLECULAR_WEIGHT>
178.29

> <EXACT_MASS>
178.102750994

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
20.972272424248217

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,1-diethoxy-3-(methylsulfanyl)propane

> <ALOGPS_LOGP>
2.30

> <JCHEM_LOGP>
2.335647621333333

> <ALOGPS_LOGS>
-2.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.014191450069893

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
49.71450000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.00e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,1-diethoxy-3-(methylsulfanyl)propane

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0041608 (Methional diethyl acetal)

HMDB0041608
     RDKit          3D
Methional diethyl acetal
 29 28  0  0  0  0  0  0  0  0999 V2000
    0.5408    3.4111    0.6290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1856    2.0841    0.7983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1238    1.4418   -0.4348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7698    0.1942   -0.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382   -0.8504   -0.8338 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4469   -0.8816    0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5606   -2.1706   -0.5768 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0570   -2.3045    0.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7553    0.2472   -1.3771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0297    0.0507   -0.9078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1088   -1.3243   -0.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619    3.1677    0.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7866    3.8885    1.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1137    4.0468   -0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3017    1.5103    1.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2141    2.3022    1.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1785    0.0016    0.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5699   -0.6739   -1.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2075   -1.8653   -0.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2049   -1.1201    1.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0025    0.0667    0.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0956   -3.3405    0.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9221   -2.2132   -0.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1173   -1.5325    1.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3949    0.8387   -0.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7038    0.0519   -1.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1813   -1.6573   -0.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5926   -2.0836   -0.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7464   -1.2855    0.7765 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  1  0
  6  7  1  0
  7  8  1  0
  4  9  1  0
  9 10  1  0
 10 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  8 22  1  0
  8 23  1  0
  8 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
M  END
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PDB for HMDB0041608 (Methional diethyl acetal)

HEADER    PROTEIN                                 20-JUL-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUL-19         0                                  
HETATM    1  C   UNK     0       2.310  -4.001   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      10.010   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.080  -2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.080   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.930  -1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.700   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.390  -1.334   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.620  -2.667   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       4.620   0.000   0.000  0.00  0.00           O+0
HETATM   11  S   UNK     0       9.240   0.000   0.000  0.00  0.00           S+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3   11                                                            
CONECT    4    1    9                                                       
CONECT    5    2   10                                                       
CONECT    6    7    8                                                       
CONECT    7    6   11                                                       
CONECT    8    6    9   10                                                  
CONECT    9    4    8                                                       
CONECT   10    5    8                                                       
CONECT   11    3    7                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
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3D PDB for HMDB0041608 (Methional diethyl acetal)

COMPND    HMDB0041608
HETATM    1  C1  UNL     1       0.541   3.411   0.629  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.186   2.084   0.798  1.00  0.00           C  
HETATM    3  O1  UNL     1      -0.124   1.442  -0.435  1.00  0.00           O  
HETATM    4  C3  UNL     1      -0.770   0.194  -0.393  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.238  -0.850  -0.834  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.447  -0.882   0.068  1.00  0.00           C  
HETATM    7  S1  UNL     1       2.561  -2.171  -0.577  1.00  0.00           S  
HETATM    8  C6  UNL     1       4.057  -2.304   0.428  1.00  0.00           C  
HETATM    9  O2  UNL     1      -1.755   0.247  -1.377  1.00  0.00           O  
HETATM   10  C7  UNL     1      -3.030   0.051  -0.908  1.00  0.00           C  
HETATM   11  C8  UNL     1      -3.109  -1.324  -0.263  1.00  0.00           C  
HETATM   12  H1  UNL     1       1.462   3.168   0.025  1.00  0.00           H  
HETATM   13  H2  UNL     1       0.787   3.889   1.584  1.00  0.00           H  
HETATM   14  H3  UNL     1      -0.114   4.047  -0.002  1.00  0.00           H  
HETATM   15  H4  UNL     1       0.302   1.510   1.610  1.00  0.00           H  
HETATM   16  H5  UNL     1      -1.214   2.302   1.128  1.00  0.00           H  
HETATM   17  H6  UNL     1      -1.178   0.002   0.596  1.00  0.00           H  
HETATM   18  H7  UNL     1       0.570  -0.674  -1.859  1.00  0.00           H  
HETATM   19  H8  UNL     1      -0.208  -1.865  -0.803  1.00  0.00           H  
HETATM   20  H9  UNL     1       1.205  -1.120   1.116  1.00  0.00           H  
HETATM   21  H10 UNL     1       2.002   0.067   0.061  1.00  0.00           H  
HETATM   22  H11 UNL     1       4.096  -3.341   0.831  1.00  0.00           H  
HETATM   23  H12 UNL     1       4.922  -2.213  -0.270  1.00  0.00           H  
HETATM   24  H13 UNL     1       4.117  -1.533   1.218  1.00  0.00           H  
HETATM   25  H14 UNL     1      -3.395   0.839  -0.244  1.00  0.00           H  
HETATM   26  H15 UNL     1      -3.704   0.052  -1.800  1.00  0.00           H  
HETATM   27  H16 UNL     1      -4.181  -1.657  -0.225  1.00  0.00           H  
HETATM   28  H17 UNL     1      -2.593  -2.084  -0.882  1.00  0.00           H  
HETATM   29  H18 UNL     1      -2.746  -1.286   0.777  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   15   16
CONECT    3    4
CONECT    4    5    9   17
CONECT    5    6   18   19
CONECT    6    7   20   21
CONECT    7    8
CONECT    8   22   23   24
CONECT    9   10
CONECT   10   11   25   26
CONECT   11   27   28   29
END
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SMILES for HMDB0041608 (Methional diethyl acetal)

CCOC(CCSC)OCC
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INCHI for HMDB0041608 (Methional diethyl acetal)

InChI=1S/C8H18O2S/c1-4-9-8(10-5-2)6-7-11-3/h8H,4-7H2,1-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1,1-Diethoxy-3-(methylthio)propaneHMDB
3-(methylthio)Propanal, 9ciHMDB
Di-et acetalHMDB
Chemical FormulaC8H18O2S
Average Molecular Weight178.29
Monoisotopic Molecular Weight178.102750994
IUPAC Name1,1-diethoxy-3-(methylsulfanyl)propane
Traditional Name1,1-diethoxy-3-(methylsulfanyl)propane
CAS Registry Number16630-61-8
SMILES
CCOC(CCSC)OCC
InChI Identifier
InChI=1S/C8H18O2S/c1-4-9-8(10-5-2)6-7-11-3/h8H,4-7H2,1-3H3
InChI KeyFKAZTVDSOBDTFU-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as acetals. Acetals are compounds having the structure R2C(OR')2 ( R' not Hydrogen) and thus diethers of geminal diols. Originally, the term was confined to derivatives of aldehydes (one R = H), but it now applies equally to derivatives of ketones (neither R = H ). Mixed acetals have different R' groups.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassEthers
Direct ParentAcetals
Alternative Parents
Substituents
  • Dialkylthioether
  • Sulfenyl compound
  • Thioether
  • Acetal
  • Hydrocarbon derivative
  • Organosulfur compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
Role
Industrial applicationBiological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point229.00 to 231.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility1686 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.826 (est)The Good Scents Company Information System
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 IDFDB021763
KNApSAcK IDNot Available
Chemspider ID77130
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound85521
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1597221
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.. .