Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:18:03 UTC

Update Date

2023-02-21 17:28:52 UTC

HMDB ID

HMDB0041608

Secondary Accession Numbers

HMDB41608

Metabolite Identification

Common Name

Methional diethyl acetal

Description

Methional 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

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

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

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

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

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

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,1-Diethoxy-3-(methylthio)propane	HMDB
3-(methylthio)Propanal, 9ci	HMDB
Di-et acetal	HMDB

Chemical Formula

C₈H₁₈O₂S

Average Molecular Weight

178.29

Monoisotopic Molecular Weight

178.102750994

IUPAC Name

1,1-diethoxy-3-(methylsulfanyl)propane

Traditional Name

1,1-diethoxy-3-(methylsulfanyl)propane

CAS Registry Number

16630-61-8

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 Key

FKAZTVDSOBDTFU-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.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Ethers

Direct Parent

Acetals

Alternative Parents

Substituents

Dialkylthioether
Sulfenyl compound
Thioether
Acetal
Hydrocarbon derivative
Organosulfur compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Organoleptic effect

Taste

Pungent

Odor

Cabbage

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0041608)
Cytoplasm (HMDB: HMDB0041608)

Source

Exogenous

Exogenous (HMDB: HMDB0041608)

Food

Food (HMDB: HMDB0041608)

Process

Not Available

Role

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0041608)

Biological role

Nutrient (HMDB: HMDB0041608)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	229.00 to 231.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	1686 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	1.826 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1 g/L	ALOGPS
logP	2.3	ALOGPS
logP	2.34	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	18.46 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	49.71 m³·mol⁻¹	ChemAxon
Polarizability	20.97 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	140.007	31661259
DarkChem	[M-H]-	136.35	31661259
DeepCCS	[M+H]+	141.735	30932474
DeepCCS	[M-H]-	139.319	30932474
DeepCCS	[M-2H]-	175.756	30932474
DeepCCS	[M+Na]+	150.869	30932474
AllCCS	[M+H]+	142.0	32859911
AllCCS	[M+H-H2O]+	138.3	32859911
AllCCS	[M+NH4]+	145.4	32859911
AllCCS	[M+Na]+	146.4	32859911
AllCCS	[M-H]-	143.0	32859911
AllCCS	[M+Na-2H]-	145.2	32859911
AllCCS	[M+HCOO]-	147.8	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	5.73 minutes	32390414
Predicted by Siyang on May 30, 2022	16.5058 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.76 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	32.2 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2136.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	573.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	195.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	360.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	189.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	656.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	746.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	152.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1449.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	459.4 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1409.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	453.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	395.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	461.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	553.3 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	14.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Methional diethyl acetal	CCOC(CCSC)OCC	1506.2	Standard polar	33892256
Methional diethyl acetal	CCOC(CCSC)OCC	1199.4	Standard non polar	33892256
Methional diethyl acetal	CCOC(CCSC)OCC	1194.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Methional diethyl acetal GC-MS (Non-derivatized) - 70eV, Positive	splash10-01ta-9300000000-61a1d0b149c63793feff	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methional diethyl acetal GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methional diethyl acetal 10V, Positive-QTOF	splash10-004i-1900000000-eac41d540fcd48886f85	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methional diethyl acetal 20V, Positive-QTOF	splash10-0002-9600000000-55c332639b22ad7d43c2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methional diethyl acetal 40V, Positive-QTOF	splash10-01ta-9100000000-b024cbca9b6ce240ed0b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methional diethyl acetal 10V, Negative-QTOF	splash10-004j-6900000000-ada7ab063a3d5a027725	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methional diethyl acetal 20V, Negative-QTOF	splash10-0002-9300000000-0183fb95dd074cd32260	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methional diethyl acetal 40V, Negative-QTOF	splash10-0002-9100000000-39d62a6a743001c7733d	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methional diethyl acetal 10V, Positive-QTOF	splash10-0040-7900000000-6813ddd03b2d3658a805	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methional diethyl acetal 20V, Positive-QTOF	splash10-000i-9100000000-1c878bdabe0f160cae11	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methional diethyl acetal 40V, Positive-QTOF	splash10-01pa-9100000000-801e2be25d513cbde307	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methional diethyl acetal 10V, Negative-QTOF	splash10-0ufs-5900000000-fe33c3511c1ea5477d2a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methional diethyl acetal 20V, Negative-QTOF	splash10-0002-9000000000-0a161f12f015b764a5dd	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methional diethyl acetal 40V, Negative-QTOF	splash10-0002-9000000000-e1d92d2a30bee517d754	2021-09-25	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB021763

KNApSAcK ID

Not Available

Chemspider ID

77130

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85521

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1597221

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Methional diethyl acetal (HMDB0041608)

MOL for HMDB0041608 (Methional diethyl acetal)

3D MOL for HMDB0041608 (Methional diethyl acetal)

3D SDF for HMDB0041608 (Methional diethyl acetal)

3D-SDF for HMDB0041608 (Methional diethyl acetal)

PDB for HMDB0041608 (Methional diethyl acetal)

3D PDB for HMDB0041608 (Methional diethyl acetal)

SMILES for HMDB0041608 (Methional diethyl acetal)

INCHI for HMDB0041608 (Methional diethyl acetal)

Structure for HMDB0041608 (Methional diethyl acetal)

3D Structure for HMDB0041608 (Methional diethyl acetal)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra