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Showing metabocard for (Dimethoxymethyl)benzene (HMDB0041326)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:59:38 UTC
Update Date2023-02-21 17:28:39 UTC
HMDB IDHMDB0041326
Secondary Accession Numbers
  • HMDB41326
Metabolite Identification
Common Name(Dimethoxymethyl)benzene
Description(Dimethoxymethyl)benzene, also known as benzaldehyde dimethyl acetal or alpha,alpha-dimethoxytoluene, belongs to the class of organic compounds known as benzylethers. These are aromatic ethers with the general formula ROCR' (R = alkyl, aryl; R'=benzene)(Dimethoxymethyl)benzene is an almond, floral, and fruity tasting compound. (Dimethoxymethyl)benzene has been detected, but not quantified, in green vegetables and potato. This could make (dimethoxymethyl)benzene a potential biomarker for the consumption of these foods.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0041326 ((Dimethoxymethyl)benzene)

  Mrv1652305261923502D          

 11 11  0  0  0  0            999 V2000
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  1  1  0  0  0  0
 10  9  1  0  0  0  0
 11  2  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
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3D MOL for HMDB0041326 ((Dimethoxymethyl)benzene)

HMDB0041326
     RDKit          3D
(Dimethoxymethyl)benzene
 23 23  0  0  0  0  0  0  0  0999 V2000
   -1.9999   -2.1238    0.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2270   -1.1132    1.0629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8797   -0.1391    0.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4756    1.0472    0.5547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3689    1.5307   -0.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5771    0.0841    0.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1910    0.1779   -1.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5523    0.3864   -1.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2777    0.4977   -0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6827    0.4068    1.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3013    0.1952    1.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9410   -1.7500    0.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2458   -2.8411    1.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4588   -2.6895   -0.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2960   -0.3718   -0.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8406    2.4692   -0.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1370    0.7295   -0.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8925    1.6595   -1.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6539    0.0955   -2.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0853    0.4679   -2.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3616    0.6637   -0.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2523    0.4942    2.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8276    0.1228    2.1887 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
  3  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  5 16  1  0
  5 17  1  0
  5 18  1  0
  7 19  1  0
  8 20  1  0
  9 21  1  0
 10 22  1  0
 11 23  1  0
M  END
Download

3D SDF for HMDB0041326 ((Dimethoxymethyl)benzene)

  Mrv1652305261923502D          

 11 11  0  0  0  0            999 V2000
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  1  1  0  0  0  0
 10  9  1  0  0  0  0
 11  2  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041326

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(OC)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H12O2/c1-10-9(11-2)8-6-4-3-5-7-8/h3-7,9H,1-2H3

> <INCHI_KEY>
HEVMDQBCAHEHDY-UHFFFAOYSA-N

> <FORMULA>
C9H12O2

> <MOLECULAR_WEIGHT>
152.1904

> <EXACT_MASS>
152.083729628

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
16.859153700361226

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(dimethoxymethyl)benzene

> <ALOGPS_LOGP>
1.66

> <JCHEM_LOGP>
2.1279251143333333

> <ALOGPS_LOGS>
-2.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.022455240140257

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
43.40620000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.15e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α,α-dimethoxytoluene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0041326 ((Dimethoxymethyl)benzene)

HMDB0041326
     RDKit          3D
(Dimethoxymethyl)benzene
 23 23  0  0  0  0  0  0  0  0999 V2000
   -1.9999   -2.1238    0.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2270   -1.1132    1.0629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8797   -0.1391    0.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4756    1.0472    0.5547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3689    1.5307   -0.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5771    0.0841    0.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1910    0.1779   -1.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5523    0.3864   -1.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2777    0.4977   -0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6827    0.4068    1.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3013    0.1952    1.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9410   -1.7500    0.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2458   -2.8411    1.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4588   -2.6895   -0.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2960   -0.3718   -0.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8406    2.4692   -0.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1370    0.7295   -0.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8925    1.6595   -1.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6539    0.0955   -2.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0853    0.4679   -2.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3616    0.6637   -0.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2523    0.4942    2.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8276    0.1228    2.1887 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
  3  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  5 16  1  0
  5 17  1  0
  5 18  1  0
  7 19  1  0
  8 20  1  0
  9 21  1  0
 10 22  1  0
 11 23  1  0
M  END
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PDB for HMDB0041326 ((Dimethoxymethyl)benzene)

HEADER    PROTEIN                                 26-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-19         0                                  
HETATM    1  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   11                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    8                                                       
CONECT    8    6    7    9                                                  
CONECT    9    8   10   11                                                  
CONECT   10    1    9                                                       
CONECT   11    2    9                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0041326 ((Dimethoxymethyl)benzene)

COMPND    HMDB0041326
HETATM    1  C1  UNL     1      -2.000  -2.124   0.500  1.00  0.00           C  
HETATM    2  O1  UNL     1      -1.227  -1.113   1.063  1.00  0.00           O  
HETATM    3  C2  UNL     1      -0.880  -0.139   0.130  1.00  0.00           C  
HETATM    4  O2  UNL     1      -1.476   1.047   0.555  1.00  0.00           O  
HETATM    5  C3  UNL     1      -2.369   1.531  -0.408  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.577   0.084   0.070  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.191   0.178  -1.155  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.552   0.386  -1.209  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.278   0.498  -0.046  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.683   0.407   1.193  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.301   0.195   1.230  1.00  0.00           C  
HETATM   12  H1  UNL     1      -2.941  -1.750   0.076  1.00  0.00           H  
HETATM   13  H2  UNL     1      -2.246  -2.841   1.307  1.00  0.00           H  
HETATM   14  H3  UNL     1      -1.459  -2.690  -0.276  1.00  0.00           H  
HETATM   15  H4  UNL     1      -1.296  -0.372  -0.883  1.00  0.00           H  
HETATM   16  H5  UNL     1      -2.841   2.469  -0.072  1.00  0.00           H  
HETATM   17  H6  UNL     1      -3.137   0.729  -0.535  1.00  0.00           H  
HETATM   18  H7  UNL     1      -1.893   1.660  -1.401  1.00  0.00           H  
HETATM   19  H8  UNL     1       0.654   0.096  -2.105  1.00  0.00           H  
HETATM   20  H9  UNL     1       3.085   0.468  -2.169  1.00  0.00           H  
HETATM   21  H10 UNL     1       4.362   0.664  -0.149  1.00  0.00           H  
HETATM   22  H11 UNL     1       3.252   0.494   2.095  1.00  0.00           H  
HETATM   23  H12 UNL     1       0.828   0.123   2.189  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3
CONECT    3    4    6   15
CONECT    4    5
CONECT    5   16   17   18
CONECT    6    7    7   11
CONECT    7    8   19
CONECT    8    9    9   20
CONECT    9   10   21
CONECT   10   11   11   22
CONECT   11   23
END
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SMILES for HMDB0041326 ((Dimethoxymethyl)benzene)

COC(OC)C1=CC=CC=C1
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INCHI for HMDB0041326 ((Dimethoxymethyl)benzene)

InChI=1S/C9H12O2/c1-10-9(11-2)8-6-4-3-5-7-8/h3-7,9H,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(Dimethoxymethyl)-benzeneHMDB
alpha,alpha-Dimethoxy-tolueneHMDB
alpha,alpha-DimethoxytolueneHMDB, MeSH
Benzaldehyde dimethyl acetalHMDB
Benzaldehyde dimethylacetalHMDB
Benzaldehyde, dimethyl acetalHMDB
Dimethoxy-methyl-benzeneHMDB
DimethoxymethylbenzeneHMDB
DimethoxyphenylmethaneHMDB
FEMA 2128HMDB
Chemical FormulaC9H12O2
Average Molecular Weight152.1904
Monoisotopic Molecular Weight152.083729628
IUPAC Name(dimethoxymethyl)benzene
Traditional Nameα,α-dimethoxytoluene
CAS Registry Number1125-88-8
SMILES
COC(OC)C1=CC=CC=C1
InChI Identifier
InChI=1S/C9H12O2/c1-10-9(11-2)8-6-4-3-5-7-8/h3-7,9H,1-2H3
InChI KeyHEVMDQBCAHEHDY-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzylethers. These are aromatic ethers with the general formula ROCR' (R = alkyl, aryl; R'=benzene).
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzylethers
Direct ParentBenzylethers
Alternative Parents
Substituents
  • Benzylether
  • Acetal
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point87.00 to 89.00 °C. @ 18.00 mm HgThe Good Scents Company Information System
Water Solubility4377 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.237 (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 IDFDB021246
KNApSAcK IDNot Available
Chemspider ID56163
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound62375
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1022451
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Komori T, Miyahara S, Yamamoto M, Matsumoto T, Zhang K, Nakagawa M, Nomura S, Motomura E, Shiroyama T, Okazaki Y: Effects of odorants on the hypothalamic-pituitary-adrenal axis and interleukin-6 (IL-6) and IL-6 receptor mRNA expression in rat hypothalamus after restraint stress. Chem Senses. 2003 Nov;28(9):767-71. [PubMed:14654444 ]
  2. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .