Showing metabocard for 3,4-dimethoxybenzaldehyde (MMDBc0054248)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-05 23:01:25 UTC
Update Date2024-09-29 05:33:23 UTC
Metabolite IDMMDBc0054248
Metabolite Identification
Common Name3,4-dimethoxybenzaldehyde
Description3,4-Dimethoxybenzaldehyde is found in fruits. 3,4-Dimethoxybenzaldehyde is isolated from peppermint, raspberry, ginger and Bourbon vanilla. 3,4-Dimethoxybenzaldehyde is used in vanilla flavour
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f46ce0fa1d8>


  Mrv0541 05061306232D          

 12 12  0  0  0  0            999 V2000
    0.0000    2.4750    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
    1.4289    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    0.0000    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   -0.4125    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  7  3  1  0  0  0  0
  7  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
  9  8  2  0  0  0  0
 10  6  2  0  0  0  0
 11  1  1  0  0  0  0
 11  8  1  0  0  0  0
 12  2  1  0  0  0  0
 12  9  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f46ce0fa1d8>

HMDB0032138
     RDKit          3D
3,4-Dimethoxybenzaldehyde
 22 22  0  0  0  0  0  0  0  0999 V2000
    3.2645   -0.9771   -0.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2950    0.0249    0.0574 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9647   -0.2695   -0.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5519   -1.5543   -0.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8017   -1.7995   -0.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7452   -0.7919   -0.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1646   -1.1125   -0.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5320   -2.2636   -0.6206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2991    0.4684    0.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0486    0.7426    0.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5087    2.0057    0.5116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3150    3.1057    0.7671 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2726   -1.1618   -1.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0543   -1.9181    0.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2479   -0.5710    0.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2839   -2.3517   -0.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -2.7976   -0.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8654   -0.3148   -0.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0258    1.2535    0.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7306    3.1266    1.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2986    4.0255    0.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1842    3.1306    0.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 10  3  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  4 16  1  0
  5 17  1  0
  7 18  1  0
  9 19  1  0
 12 20  1  0
 12 21  1  0
 12 22  1  0
M  END
Download

3D SDF for #<Metabolite:0x00007f46ce0fa1d8>


  Mrv0541 05061306232D          

 12 12  0  0  0  0            999 V2000
    0.0000    2.4750    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
    1.4289    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    0.0000    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   -0.4125    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  7  3  1  0  0  0  0
  7  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
  9  8  2  0  0  0  0
 10  6  2  0  0  0  0
 11  1  1  0  0  0  0
 11  8  1  0  0  0  0
 12  2  1  0  0  0  0
 12  9  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0054248

> <DATABASE_NAME>
MIME

> <SMILES>
COC1=C(OC)C=C(C=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O3/c1-11-8-4-3-7(6-10)5-9(8)12-2/h3-6H,1-2H3

> <INCHI_KEY>
WJUFSDZVCOTFON-UHFFFAOYSA-N

> <FORMULA>
C9H10O3

> <MOLECULAR_WEIGHT>
166.1739

> <EXACT_MASS>
166.062994186

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
16.858490039503902

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,4-dimethoxybenzaldehyde

> <ALOGPS_LOGP>
1.64

> <JCHEM_LOGP>
1.3704056293333329

> <ALOGPS_LOGS>
-2.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.600395191324239

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
45.56840000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.39e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
veratraldehyde

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007f46ce0fa1d8>

HMDB0032138
     RDKit          3D
3,4-Dimethoxybenzaldehyde
 22 22  0  0  0  0  0  0  0  0999 V2000
    3.2645   -0.9771   -0.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2950    0.0249    0.0574 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9647   -0.2695   -0.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5519   -1.5543   -0.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8017   -1.7995   -0.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7452   -0.7919   -0.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1646   -1.1125   -0.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5320   -2.2636   -0.6206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2991    0.4684    0.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0486    0.7426    0.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5087    2.0057    0.5116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3150    3.1057    0.7671 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2726   -1.1618   -1.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0543   -1.9181    0.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2479   -0.5710    0.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2839   -2.3517   -0.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -2.7976   -0.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8654   -0.3148   -0.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0258    1.2535    0.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7306    3.1266    1.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2986    4.0255    0.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1842    3.1306    0.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 10  3  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  4 16  1  0
  5 17  1  0
  7 18  1  0
  9 19  1  0
 12 20  1  0
 12 21  1  0
 12 22  1  0
M  END
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PDB for #<Metabolite:0x00007f46ce0fa1d8>

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       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   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       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   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       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2   12                                                            
CONECT    3    4    7                                                       
CONECT    4    3    8                                                       
CONECT    5    7    9                                                       
CONECT    6    7   10                                                       
CONECT    7    3    5    6                                                  
CONECT    8    4    9   11                                                  
CONECT    9    5    8   12                                                  
CONECT   10    6                                                            
CONECT   11    1    8                                                       
CONECT   12    2    9                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for #<Metabolite:0x00007f46ce0fa1d8>

COMPND    HMDB0032138
HETATM    1  C1  UNL     1       3.264  -0.977  -0.171  1.00  0.00           C  
HETATM    2  O1  UNL     1       2.295   0.025   0.057  1.00  0.00           O  
HETATM    3  C2  UNL     1       0.965  -0.270  -0.041  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.552  -1.554  -0.366  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.802  -1.799  -0.453  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.745  -0.792  -0.223  1.00  0.00           C  
HETATM    7  C6  UNL     1      -3.165  -1.113  -0.329  1.00  0.00           C  
HETATM    8  O2  UNL     1      -3.532  -2.264  -0.621  1.00  0.00           O  
HETATM    9  C7  UNL     1      -1.299   0.468   0.097  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.049   0.743   0.191  1.00  0.00           C  
HETATM   11  O3  UNL     1       0.509   2.006   0.512  1.00  0.00           O  
HETATM   12  C9  UNL     1      -0.315   3.106   0.767  1.00  0.00           C  
HETATM   13  H1  UNL     1       3.273  -1.162  -1.276  1.00  0.00           H  
HETATM   14  H2  UNL     1       3.054  -1.918   0.368  1.00  0.00           H  
HETATM   15  H3  UNL     1       4.248  -0.571   0.174  1.00  0.00           H  
HETATM   16  H4  UNL     1       1.284  -2.352  -0.549  1.00  0.00           H  
HETATM   17  H5  UNL     1      -1.127  -2.798  -0.706  1.00  0.00           H  
HETATM   18  H6  UNL     1      -3.865  -0.315  -0.146  1.00  0.00           H  
HETATM   19  H7  UNL     1      -2.026   1.253   0.277  1.00  0.00           H  
HETATM   20  H8  UNL     1      -0.731   3.127   1.797  1.00  0.00           H  
HETATM   21  H9  UNL     1       0.299   4.025   0.572  1.00  0.00           H  
HETATM   22  H10 UNL     1      -1.184   3.131   0.068  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3
CONECT    3    4    4   10
CONECT    4    5   16
CONECT    5    6    6   17
CONECT    6    7    9
CONECT    7    8    8   18
CONECT    9   10   10   19
CONECT   10   11
CONECT   11   12
CONECT   12   20   21   22
END
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SMILES for #<Metabolite:0x00007f46ce0fa1d8>

COC1=C(OC)C=C(C=O)C=C1
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INCHI for #<Metabolite:0x00007f46ce0fa1d8>

InChI=1S/C9H10O3/c1-11-8-4-3-7(6-10)5-9(8)12-2/h3-6H,1-2H3
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Synonyms
ValueSource
Veratric aldehydeChEBI
3,4-DimethoxybenzaldehydeChEBI
3, 4-DimethoxybenzaldehydeHMDB
3,4-DIMETHOXY-benzaldehydeHMDB
3,4-DimethoxybenzenecarbonalHMDB
4-O-MethylvanillinHMDB
Benzaldehyde, 3,4-dimethoxy-veratraldehydeHMDB
FEMA 3109HMDB
MethylvanillinHMDB
P-Veratric aldehydeHMDB
Protocatechualdehyde dimethyl etherHMDB
Protocatechuecaldehyde dimethyl etherHMDB
Protocatechuic aldehyde dimethyl etherHMDB
Vanillin methyl etherHMDB
VeratralHMDB
Veratrum aldehydeHMDB
VeratrumaldehydeHMDB
Veratryl aldehydeHMDB
VeratraldehydeMeSH
Molecular FormulaC9H10O3
Average Mass166.1739
Monoisotopic Mass166.062994186
IUPAC Name3,4-dimethoxybenzaldehyde
Traditional Nameveratraldehyde
CAS Registry NumberNot Available
SMILES
COC1=C(OC)C=C(C=O)C=C1
InChI Identifier
InChI=1S/C9H10O3/c1-11-8-4-3-7(6-10)5-9(8)12-2/h3-6H,1-2H3
InChI KeyWJUFSDZVCOTFON-UHFFFAOYSA-N