Showing metabocard for 1,1-Diethoxy ethane (MMDBc0033417)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:47:43 UTC
Update Date2025-01-15 18:07:44 UTC
Metabolite IDMMDBc0033417
Metabolite Identification
Common Name1,1-Diethoxy ethane
DescriptionAcetaldehyde, also known as ethanal, belongs to the class of organic compounds known as short-chain aldehydes. These are an aldehyde with a chain length containing between 2 and 5 carbon atoms. Acetaldehyde exists in all living species, ranging from bacteria to humans. Within humans, acetaldehyde participates in a number of enzymatic reactions. In particular, acetaldehyde can be biosynthesized from ethanol which is mediated by the enzyme alcohol dehydrogenase 1B. Acetaldehyde can also be converted to acetic acid by the enzyme aldehyde dehydrogenase (mitochondrial) and aldehyde dehydrogenase X (mitochondrial). The main method of production is the oxidation of ethylene by the Wacker process, which involves oxidation of ethylene using a homogeneous palladium/copper system: 2 CH2CH2 + O2 → 2 CH3CHO. In the 1970s, the world capacity of the Wacker-Hoechst direct oxidation process exceeded 2 million tonnes annually. In humans, acetaldehyde is involved in disulfiram action pathway. Acetaldehyde is an aldehydic, ethereal, and fruity tasting compound. Outside of the human body, acetaldehyde is found, on average, in the highest concentration in a few different foods, such as sweet oranges, pineapples, and mandarin orange (clementine, tangerine) and in a lower concentration in . acetaldehyde has also been detected, but not quantified in several different foods, such as malabar plums, malus (crab apple), rose hips, natal plums, and medlars. This could make acetaldehyde a potential biomarker for the consumption of these foods. In condensation reactions, acetaldehyde is prochiral. Acetaldehyde is formally rated as a possible carcinogen (by IARC 2B) and is also a potentially toxic compound. Acetaldehyde has been found to be associated with several diseases such as alcoholism, ulcerative colitis, nonalcoholic fatty liver disease, and crohn's disease; also acetaldehyde has been linked to the inborn metabolic disorders including aldehyde dehydrogenase deficiency (III) sulfate is used to reoxidize the mercury back to the mercury. Acetaldehyde was first observed by the Swedish pharmacist/chemist Carl Wilhelm Scheele (1774); it was then investigated by the French chemists Antoine François, comte de Fourcroy and Louis Nicolas Vauquelin (1800), and the German chemists Johann Wolfgang Döbereiner (1821, 1822, 1832) and Justus von Liebig (1835). At room temperature, acetaldehyde (CH3CHO) is more stable than vinyl alcohol (CH2CHOH) by 42.7 kJ/mol: Overall the keto-enol tautomerization occurs slowly but is catalyzed by acids. The level at which an average consumer could detect acetaldehyde is still considerably lower than any toxicity. Pathways of exposure include air, water, land, or groundwater, as well as drink and smoke. Acetaldehyde is also created by thermal degradation or ultraviolet photo-degradation of some thermoplastic polymers during or after manufacture. The water industry generally recognizes 20–40 ppb as the taste/odor threshold for acetaldehyde. The level at which an average consumer could detect acetaldehyde is still considerably lower than any toxicity.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007fca3e29c588>


  Mrv0541 05061306032D          

  8  7  0  0  0  0            999 V2000
    1.3480   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -0.3020    0.0000 O   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
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007fca3e29c588>

HMDB0031644
     RDKit          3D
1,1-Diethoxyethane
 22 21  0  0  0  0  0  0  0  0999 V2000
   -2.1366    0.9657    0.3725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3004   -0.5304    0.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1374   -1.0841    0.9364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0761   -0.8247    0.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3722   -2.2208   -0.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0315   -0.2653    0.7292 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4494    0.8666    0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6632    1.5056    0.7301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8071    1.2175   -0.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1082    1.4929    0.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4101    1.2461    1.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5204   -0.9078   -0.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1933   -0.8281    1.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4166   -0.2247   -0.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4538   -2.1998   -0.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2258   -2.4709   -1.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1197   -2.9989    0.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6482    1.6169    0.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7957    0.5660   -0.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2875    2.0873    1.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3845    0.7771    1.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1263    2.2137   -0.0001 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
  4  6  1  0
  6  7  1  0
  7  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  4 14  1  0
  5 15  1  0
  5 16  1  0
  5 17  1  0
  7 18  1  0
  7 19  1  0
  8 20  1  0
  8 21  1  0
  8 22  1  0
M  END
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3D SDF for #<Metabolite:0x00007fca3e29c588>


  Mrv0541 05061306032D          

  8  7  0  0  0  0            999 V2000
    1.3480   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -0.3020    0.0000 O   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
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033417

> <DATABASE_NAME>
MIME

> <SMILES>
CCOC(C)OCC

> <INCHI_IDENTIFIER>
InChI=1S/C6H14O2/c1-4-7-6(3)8-5-2/h6H,4-5H2,1-3H3

> <INCHI_KEY>
DHKHKXVYLBGOIT-UHFFFAOYSA-N

> <FORMULA>
C6H14O2

> <MOLECULAR_WEIGHT>
118.1742

> <EXACT_MASS>
118.099379692

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
14.11460916267302

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,1-diethoxyethane

> <ALOGPS_LOGP>
1.19

> <JCHEM_LOGP>
1.130823662000001

> <ALOGPS_LOGS>
-0.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.011967450020935

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
33.205

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.74e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,1-diethoxyethane

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007fca3e29c588>

HMDB0031644
     RDKit          3D
1,1-Diethoxyethane
 22 21  0  0  0  0  0  0  0  0999 V2000
   -2.1366    0.9657    0.3725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3004   -0.5304    0.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1374   -1.0841    0.9364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0761   -0.8247    0.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3722   -2.2208   -0.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0315   -0.2653    0.7292 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4494    0.8666    0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6632    1.5056    0.7301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8071    1.2175   -0.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1082    1.4929    0.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4101    1.2461    1.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5204   -0.9078   -0.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1933   -0.8281    1.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4166   -0.2247   -0.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4538   -2.1998   -0.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2258   -2.4709   -1.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1197   -2.9989    0.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6482    1.6169    0.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7957    0.5660   -0.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2875    2.0873    1.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3845    0.7771    1.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1263    2.2137   -0.0001 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
  4  6  1  0
  6  7  1  0
  7  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  4 14  1  0
  5 15  1  0
  5 16  1  0
  5 17  1  0
  7 18  1  0
  7 19  1  0
  8 20  1  0
  8 21  1  0
  8 22  1  0
M  END
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PDB for #<Metabolite:0x00007fca3e29c588>

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       2.516  -0.564   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.518  -0.564   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.517  -2.874   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.185  -1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.517  -1.334   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.184  -0.564   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       7.851  -0.564   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    6                                                            
CONECT    4    1    7                                                       
CONECT    5    2    8                                                       
CONECT    6    3    7    8                                                  
CONECT    7    4    6                                                       
CONECT    8    5    6                                                       
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for #<Metabolite:0x00007fca3e29c588>

COMPND    HMDB0031644
HETATM    1  C1  UNL     1      -2.137   0.966   0.373  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.300  -0.530   0.434  1.00  0.00           C  
HETATM    3  O1  UNL     1      -1.137  -1.084   0.936  1.00  0.00           O  
HETATM    4  C3  UNL     1      -0.076  -0.825   0.117  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.372  -2.221  -0.399  1.00  0.00           C  
HETATM    6  O2  UNL     1       1.032  -0.265   0.729  1.00  0.00           O  
HETATM    7  C5  UNL     1       1.449   0.867   0.088  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.663   1.506   0.730  1.00  0.00           C  
HETATM    9  H1  UNL     1      -1.807   1.218  -0.653  1.00  0.00           H  
HETATM   10  H2  UNL     1      -3.108   1.493   0.535  1.00  0.00           H  
HETATM   11  H3  UNL     1      -1.410   1.246   1.167  1.00  0.00           H  
HETATM   12  H4  UNL     1      -2.520  -0.908  -0.608  1.00  0.00           H  
HETATM   13  H5  UNL     1      -3.193  -0.828   1.030  1.00  0.00           H  
HETATM   14  H6  UNL     1      -0.417  -0.225  -0.749  1.00  0.00           H  
HETATM   15  H7  UNL     1       1.454  -2.200  -0.579  1.00  0.00           H  
HETATM   16  H8  UNL     1      -0.226  -2.471  -1.307  1.00  0.00           H  
HETATM   17  H9  UNL     1       0.120  -2.999   0.348  1.00  0.00           H  
HETATM   18  H10 UNL     1       0.648   1.617   0.033  1.00  0.00           H  
HETATM   19  H11 UNL     1       1.796   0.566  -0.946  1.00  0.00           H  
HETATM   20  H12 UNL     1       2.287   2.087   1.599  1.00  0.00           H  
HETATM   21  H13 UNL     1       3.384   0.777   1.111  1.00  0.00           H  
HETATM   22  H14 UNL     1       3.126   2.214  -0.000  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3   12   13
CONECT    3    4
CONECT    4    5    6   14
CONECT    5   15   16   17
CONECT    6    7
CONECT    7    8   18   19
CONECT    8   20   21   22
END
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SMILES for #<Metabolite:0x00007fca3e29c588>

CCOC(C)OCC
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INCHI for #<Metabolite:0x00007fca3e29c588>

InChI=1S/C6H14O2/c1-4-7-6(3)8-5-2/h6H,4-5H2,1-3H3
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Synonyms
ValueSource
1, 1-DiethoxyethaneHMDB
1,1-Diaethoxy-aethanHMDB
1,1-Diethoxy-ethaanHMDB
1,1-Diethoxy-ethaneHMDB
1,1-DiethoxyacetalHMDB
1,1-DietossietanoHMDB
AcetaalHMDB
AcetalHMDB
Acetal (acetaldehyde diethyl acetal)HMDB
Acetal diethyliqueHMDB
Acetal homopolymer resinHMDB
Acetal resinHMDB
Acetaldehyde diethyl acetalHMDB
Acetaldehyde ethyl acetalHMDB
Acetaldehyde, diethyl acetalHMDB
AcetaleHMDB
Aceton NSHMDB
Acetron GPHMDB
AT-20GFHMDB
cadco AcetalHMDB
Capsicum annuum LHMDB
CH3CH(OC2H5)2HMDB
Delrin 100HMDB
Delrin 100af, 500afHMDB
Delrin 100STHMDB
Delrin 107HMDB
Delrin 150SaHMDB
Delrin 500HMDB
Delrin 500THMDB
Delrin 507HMDB
Delrin 550SaHMDB
Delrin 570HMDB
Delrin 900HMDB
Delrin af blendHMDB
DiaethylacetalHMDB
Diethoxy-1,1-ethaneHMDB
Diethoxy-ethaneHMDB
Diethyl acetalHMDB
DiethylacetalHMDB
Electrafil J-80/cf/10/tf/10HMDB
Ethane, 1,1-diethoxy-, homopolymerHMDB
Ethylidene diethyl etherHMDB
Ethylidenediethyl etherHMDB
Ethylidine diethyl etherHMDB
FEMA 2002HMDB
PolyacetalHMDB
Thermocomp KB-1008HMDB
1,1- DiethoxyethaneMeSH
Molecular FormulaC6H14O2
Average Mass118.1742
Monoisotopic Mass118.099379692
IUPAC Name1,1-diethoxyethane
Traditional Name1,1-diethoxyethane
CAS Registry Number75-07-0
SMILES
CCOC(C)OCC
InChI Identifier
InChI=1S/C6H14O2/c1-4-7-6(3)8-5-2/h6H,4-5H2,1-3H3
InChI KeyDHKHKXVYLBGOIT-UHFFFAOYSA-N