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Showing metabocard for 4-Ethoxy-3-methoxybenzaldehyde (HMDB0029685)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:32:03 UTC
Update Date2023-02-21 17:19:02 UTC
HMDB IDHMDB0029685
Secondary Accession Numbers
  • HMDB29685
Metabolite Identification
Common Name4-Ethoxy-3-methoxybenzaldehyde
Description4-Ethoxy-3-methoxybenzaldehyde, also known as 4-ethoxy-3-anisaldehyde or ethylvanillin?, belongs to the class of organic compounds known as benzoyl derivatives. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-). Based on a literature review very few articles have been published on 4-Ethoxy-3-methoxybenzaldehyde.
Structure
Data?1676999942
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0029685 (4-Ethoxy-3-methoxybenzaldehyde)

  Mrv1652303202018592D          

 13 13  0  0  0  0            999 V2000
   -1.4854    1.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6596    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6596    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3199    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3199   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6596   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0823   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0823    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8251    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4854    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0633    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0633   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0633   -1.8570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
Download

3D MOL for HMDB0029685 (4-Ethoxy-3-methoxybenzaldehyde)

HMDB0029685
     RDKit          3D
4-Ethoxy-3-methoxybenzaldehyde
 25 25  0  0  0  0  0  0  0  0999 V2000
    3.4594   -0.3172    0.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7460    0.7638    0.9257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991    1.1125    0.4171 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4159    0.2703    0.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5450   -1.0439    0.6730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5431   -1.8791    0.5300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7395   -1.4166    0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8374   -2.3443   -0.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6955   -3.5230    0.2448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8803   -0.0961   -0.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7940    0.7335   -0.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8607    2.0749   -0.6343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9966    2.6695   -1.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8338   -1.1412    0.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3707    0.1592   -0.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8602   -0.6986   -0.7124 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3559    1.7156    0.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6995    0.4170    1.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4807   -1.4419    1.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4371   -2.9286    0.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7704   -2.0130   -0.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8077    0.2662   -0.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6065    2.0282   -1.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6764    3.5362   -1.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6211    3.0966   -0.3603 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 11  4  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  5 19  1  0
  6 20  1  0
  8 21  1  0
 10 22  1  0
 13 23  1  0
 13 24  1  0
 13 25  1  0
M  END
Download

3D SDF for HMDB0029685 (4-Ethoxy-3-methoxybenzaldehyde)

  Mrv1652303202018592D          

 13 13  0  0  0  0            999 V2000
   -1.4854    1.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6596    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6596    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3199    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3199   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6596   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0823   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0823    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8251    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4854    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0633    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0633   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0633   -1.8570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029685

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC1=CC=C(C=O)C=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O3/c1-3-13-9-5-4-8(7-11)6-10(9)12-2/h4-7H,3H2,1-2H3

> <INCHI_KEY>
BERFDQAMXIBOHM-UHFFFAOYSA-N

> <FORMULA>
C10H12O3

> <MOLECULAR_WEIGHT>
180.2005

> <EXACT_MASS>
180.07864425

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
19.007803463534536

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-ethoxy-3-methoxybenzaldehyde

> <ALOGPS_LOGP>
2.18

> <JCHEM_LOGP>
1.7272135840000002

> <ALOGPS_LOGS>
-2.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.607538427890627

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
50.317

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.73e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl-vanillin

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0029685 (4-Ethoxy-3-methoxybenzaldehyde)

HMDB0029685
     RDKit          3D
4-Ethoxy-3-methoxybenzaldehyde
 25 25  0  0  0  0  0  0  0  0999 V2000
    3.4594   -0.3172    0.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7460    0.7638    0.9257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991    1.1125    0.4171 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4159    0.2703    0.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5450   -1.0439    0.6730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5431   -1.8791    0.5300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7395   -1.4166    0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8374   -2.3443   -0.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6955   -3.5230    0.2448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8803   -0.0961   -0.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7940    0.7335   -0.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8607    2.0749   -0.6343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9966    2.6695   -1.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8338   -1.1412    0.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3707    0.1592   -0.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8602   -0.6986   -0.7124 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3559    1.7156    0.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6995    0.4170    1.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4807   -1.4419    1.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4371   -2.9286    0.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7704   -2.0130   -0.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8077    0.2662   -0.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6065    2.0282   -1.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6764    3.5362   -1.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6211    3.0966   -0.3603 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 11  4  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  5 19  1  0
  6 20  1  0
  8 21  1  0
 10 22  1  0
 13 23  1  0
 13 24  1  0
 13 25  1  0
M  END
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PDB for HMDB0029685 (4-Ethoxy-3-methoxybenzaldehyde)

HEADER    PROTEIN                                 20-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-20         0                                  
HETATM    1  C   UNK     0      -2.773   3.466   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.231   2.695   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.231   1.155   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.464   0.385   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.464  -1.155   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.231  -1.925   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.154  -1.155   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.154   0.385   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.540   1.155   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.773   1.925   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.851   1.155   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.851  -1.925   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -3.851  -3.466   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   12                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    3    7    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    5   13                                                       
CONECT   13   12                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END
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3D PDB for HMDB0029685 (4-Ethoxy-3-methoxybenzaldehyde)

COMPND    HMDB0029685
HETATM    1  C1  UNL     1       3.459  -0.317   0.157  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.746   0.764   0.926  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.499   1.112   0.417  1.00  0.00           O  
HETATM    4  C3  UNL     1       0.416   0.270   0.278  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.545  -1.044   0.673  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.543  -1.879   0.530  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.739  -1.417   0.004  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.837  -2.344  -0.118  1.00  0.00           C  
HETATM    9  O2  UNL     1      -2.696  -3.523   0.245  1.00  0.00           O  
HETATM   10  C8  UNL     1      -1.880  -0.096  -0.397  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.794   0.734  -0.253  1.00  0.00           C  
HETATM   12  O3  UNL     1      -0.861   2.075  -0.634  1.00  0.00           O  
HETATM   13  C10 UNL     1      -1.997   2.670  -1.176  1.00  0.00           C  
HETATM   14  H1  UNL     1       3.834  -1.141   0.779  1.00  0.00           H  
HETATM   15  H2  UNL     1       4.371   0.159  -0.314  1.00  0.00           H  
HETATM   16  H3  UNL     1       2.860  -0.699  -0.712  1.00  0.00           H  
HETATM   17  H4  UNL     1       3.356   1.716   0.955  1.00  0.00           H  
HETATM   18  H5  UNL     1       2.700   0.417   1.994  1.00  0.00           H  
HETATM   19  H6  UNL     1       1.481  -1.442   1.097  1.00  0.00           H  
HETATM   20  H7  UNL     1      -0.437  -2.929   0.846  1.00  0.00           H  
HETATM   21  H8  UNL     1      -3.770  -2.013  -0.521  1.00  0.00           H  
HETATM   22  H9  UNL     1      -2.808   0.266  -0.806  1.00  0.00           H  
HETATM   23  H10 UNL     1      -2.607   2.028  -1.815  1.00  0.00           H  
HETATM   24  H11 UNL     1      -1.676   3.536  -1.794  1.00  0.00           H  
HETATM   25  H12 UNL     1      -2.621   3.097  -0.360  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3   17   18
CONECT    3    4
CONECT    4    5    5   11
CONECT    5    6   19
CONECT    6    7    7   20
CONECT    7    8   10
CONECT    8    9    9   21
CONECT   10   11   11   22
CONECT   11   12
CONECT   12   13
CONECT   13   23   24   25
END
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SMILES for HMDB0029685 (4-Ethoxy-3-methoxybenzaldehyde)

CCOC1=CC=C(C=O)C=C1OC
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INCHI for HMDB0029685 (4-Ethoxy-3-methoxybenzaldehyde)

InChI=1S/C10H12O3/c1-3-13-9-5-4-8(7-11)6-10(9)12-2/h4-7H,3H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
4-Ethoxy-3-anisaldehydeHMDB
4-Ethoxy-3-methoxy-benzaldehydeHMDB
4-Ethoxy-m-anisaldehydeHMDB
Ethylvanillin?HMDB
Chemical FormulaC10H12O3
Average Molecular Weight180.2005
Monoisotopic Molecular Weight180.07864425
IUPAC Name4-ethoxy-3-methoxybenzaldehyde
Traditional Nameethyl-vanillin
CAS Registry Number120-25-2
SMILES
CCOC1=CC=C(C=O)C=C1OC
InChI Identifier
InChI=1S/C10H12O3/c1-3-13-9-5-4-8(7-11)6-10(9)12-2/h4-7H,3H2,1-2H3
InChI KeyBERFDQAMXIBOHM-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzoyl derivatives. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-).
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoyl derivatives
Direct ParentBenzoyl derivatives
Alternative Parents
Substituents
  • Phenoxy compound
  • Methoxybenzene
  • Phenol ether
  • Benzoyl
  • Benzaldehyde
  • Anisole
  • Aryl-aldehyde
  • Alkyl aryl ether
  • Ether
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aldehyde
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point64 - 65 °CNot Available
Boiling Point288.00 to 289.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility1.16 mg/mL at 25 °CNot Available
LogP1.63Not Available
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 IDFDB000871
KNApSAcK IDNot Available
Chemspider ID60464
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound67116
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1043431
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .