Hmdb loader
Survey

Showing metabocard for Methional diethyl acetal (HMDB0041608)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
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
Data?1677000532
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
Download

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
Download

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

$$$$
Download

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
Download

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
Download

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
Download

SMILES for HMDB0041608 (Methional diethyl acetal)

CCOC(CCSC)OCC
Download

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
Download
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
Biological roleIndustrial application
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
PropertyValueSource
Water Solubility1 g/LALOGPS
logP2.3ALOGPS
logP2.34ChemAxon
logS-2.2ALOGPS
pKa (Strongest Basic)-4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity49.71 m³·mol⁻¹ChemAxon
Polarizability20.97 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+140.00731661259
DarkChem[M-H]-136.3531661259
DeepCCS[M+H]+141.73530932474
DeepCCS[M-H]-139.31930932474
DeepCCS[M-2H]-175.75630932474
DeepCCS[M+Na]+150.86930932474
AllCCS[M+H]+142.032859911
AllCCS[M+H-H2O]+138.332859911
AllCCS[M+NH4]+145.432859911
AllCCS[M+Na]+146.432859911
AllCCS[M-H]-143.032859911
AllCCS[M+Na-2H]-145.232859911
AllCCS[M+HCOO]-147.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Methional diethyl acetalCCOC(CCSC)OCC1506.2Standard polar33892256
Methional diethyl acetalCCOC(CCSC)OCC1199.4Standard non polar33892256
Methional diethyl acetalCCOC(CCSC)OCC1194.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Methional diethyl acetal GC-MS (Non-derivatized) - 70eV, Positivesplash10-01ta-9300000000-61a1d0b149c63793feff2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methional diethyl acetal GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methional diethyl acetal 10V, Positive-QTOFsplash10-004i-1900000000-eac41d540fcd48886f852016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methional diethyl acetal 20V, Positive-QTOFsplash10-0002-9600000000-55c332639b22ad7d43c22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methional diethyl acetal 40V, Positive-QTOFsplash10-01ta-9100000000-b024cbca9b6ce240ed0b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methional diethyl acetal 10V, Negative-QTOFsplash10-004j-6900000000-ada7ab063a3d5a0277252016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methional diethyl acetal 20V, Negative-QTOFsplash10-0002-9300000000-0183fb95dd074cd322602016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methional diethyl acetal 40V, Negative-QTOFsplash10-0002-9100000000-39d62a6a743001c7733d2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methional diethyl acetal 10V, Positive-QTOFsplash10-0040-7900000000-6813ddd03b2d3658a8052021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methional diethyl acetal 20V, Positive-QTOFsplash10-000i-9100000000-1c878bdabe0f160cae112021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methional diethyl acetal 40V, Positive-QTOFsplash10-01pa-9100000000-801e2be25d513cbde3072021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methional diethyl acetal 10V, Negative-QTOFsplash10-0ufs-5900000000-fe33c3511c1ea5477d2a2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methional diethyl acetal 20V, Negative-QTOFsplash10-0002-9000000000-0a161f12f015b764a5dd2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methional diethyl acetal 40V, Negative-QTOFsplash10-0002-9000000000-e1d92d2a30bee517d7542021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
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.. .