Showing metabocard for 3,4-dimethoxybenzaldehyde (MMDBc0054248)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-05 23:01:25 UTC
Update Date2022-09-01 02:28:01 UTC
MiMeDB 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:0x000055b76dc8f7d8>


  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:0x000055b76dc8f7d8>

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:0x000055b76dc8f7d8>


  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

$$$$
Download

3D-SDF for #<Metabolite:0x000055b76dc8f7d8>

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:0x000055b76dc8f7d8>

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:0x000055b76dc8f7d8>

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:0x000055b76dc8f7d8>

COC1=C(OC)C=C(C=O)C=C1
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INCHI for #<Metabolite:0x000055b76dc8f7d8>

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
Chemical FormulaC9H10O3
Average Molecular Weight166.1739
Monoisotopic Molecular Weight166.062994186
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