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Showing metabocard for 3,5-Dimethoxybenzaldehyde (HMDB0062348)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-03-21 05:19:09 UTC
Update Date2023-02-21 17:30:49 UTC
HMDB IDHMDB0062348
Secondary Accession Numbers
  • HMDB62348
Metabolite Identification
Common Name3,5-Dimethoxybenzaldehyde
Description3,5-Dimethoxybenzaldehyde belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups. 3,5-Dimethoxybenzaldehyde is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0062348 (3,5-Dimethoxybenzaldehyde)

  Mrv1533004261501282D          

 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 O   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
    1.4289    0.8250    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
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    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
    0.0000    0.0000    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 O   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  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  9 12  2  0  0  0  0
  3 12  1  0  0  0  0
M  END
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3D MOL for HMDB0062348 (3,5-Dimethoxybenzaldehyde)

HMDB0062348
     RDKit          3D
3,5-Dimethoxybenzaldehyde
 22 22  0  0  0  0  0  0  0  0999 V2000
    3.6496    0.1730    0.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6515    1.1338   -0.1109 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3225    0.7453   -0.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3377    1.6650   -0.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0074    1.3266   -0.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0255    2.3095   -0.7420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6803    3.4882   -1.0136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3585    0.0474   -0.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4310   -0.9144    0.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8255   -2.1866    0.4748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1953   -2.5137    0.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9152   -0.5304    0.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6507    0.5774   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4097   -0.7329   -0.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4974   -0.0647    1.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6321    2.6863   -0.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0687    2.0360   -0.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4251   -0.2020   -0.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2866   -3.5570    0.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6346   -2.3954   -0.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7571   -1.7938    1.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6292   -1.2977    0.4273 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  1  0
  6  7  2  0
  5  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  2  0
 12  3  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  4 16  1  0
  6 17  1  0
  8 18  1  0
 11 19  1  0
 11 20  1  0
 11 21  1  0
 12 22  1  0
M  END
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3D SDF for HMDB0062348 (3,5-Dimethoxybenzaldehyde)

  Mrv1533004261501282D          

 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 O   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
    1.4289    0.8250    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
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    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
    0.0000    0.0000    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 O   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  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  9 12  2  0  0  0  0
  3 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062348

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
VFZRZRDOXPRTSC-UHFFFAOYSA-N

> <FORMULA>
C9H10O3

> <MOLECULAR_WEIGHT>
166.176

> <EXACT_MASS>
166.062994182

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
16.889909938321416

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,5-dimethoxybenzaldehyde

> <ALOGPS_LOGP>
1.58

> <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>
-4.540926587379356

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
45.5684

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.39e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5-dimethoxy-benzaldehyde

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0062348 (3,5-Dimethoxybenzaldehyde)

HMDB0062348
     RDKit          3D
3,5-Dimethoxybenzaldehyde
 22 22  0  0  0  0  0  0  0  0999 V2000
    3.6496    0.1730    0.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6515    1.1338   -0.1109 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3225    0.7453   -0.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3377    1.6650   -0.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0074    1.3266   -0.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0255    2.3095   -0.7420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6803    3.4882   -1.0136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3585    0.0474   -0.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4310   -0.9144    0.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8255   -2.1866    0.4748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1953   -2.5137    0.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9152   -0.5304    0.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6507    0.5774   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4097   -0.7329   -0.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4974   -0.0647    1.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6321    2.6863   -0.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0687    2.0360   -0.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4251   -0.2020   -0.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2866   -3.5570    0.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6346   -2.3954   -0.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7571   -1.7938    1.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6292   -1.2977    0.4273 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  1  0
  6  7  2  0
  5  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  2  0
 12  3  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  4 16  1  0
  6 17  1  0
  8 18  1  0
 11 19  1  0
 11 20  1  0
 11 21  1  0
 12 22  1  0
M  END
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PDB for HMDB0062348 (3,5-Dimethoxybenzaldehyde)

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.334   2.310   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       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   12                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    5    9                                                       
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    9    3                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for HMDB0062348 (3,5-Dimethoxybenzaldehyde)

COMPND    HMDB0062348
HETATM    1  C1  UNL     1       3.650   0.173   0.202  1.00  0.00           C  
HETATM    2  O1  UNL     1       2.651   1.134  -0.111  1.00  0.00           O  
HETATM    3  C2  UNL     1       1.323   0.745  -0.109  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.338   1.665  -0.410  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.007   1.327  -0.422  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.025   2.310  -0.742  1.00  0.00           C  
HETATM    7  O2  UNL     1      -1.680   3.488  -1.014  1.00  0.00           O  
HETATM    8  C6  UNL     1      -1.359   0.047  -0.125  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.431  -0.914   0.183  1.00  0.00           C  
HETATM   10  O3  UNL     1      -0.825  -2.187   0.475  1.00  0.00           O  
HETATM   11  C8  UNL     1      -2.195  -2.514   0.459  1.00  0.00           C  
HETATM   12  C9  UNL     1       0.915  -0.530   0.183  1.00  0.00           C  
HETATM   13  H1  UNL     1       4.651   0.577  -0.001  1.00  0.00           H  
HETATM   14  H2  UNL     1       3.410  -0.733  -0.410  1.00  0.00           H  
HETATM   15  H3  UNL     1       3.497  -0.065   1.296  1.00  0.00           H  
HETATM   16  H4  UNL     1       0.632   2.686  -0.646  1.00  0.00           H  
HETATM   17  H5  UNL     1      -3.069   2.036  -0.748  1.00  0.00           H  
HETATM   18  H6  UNL     1      -2.425  -0.202  -0.139  1.00  0.00           H  
HETATM   19  H7  UNL     1      -2.287  -3.557   0.825  1.00  0.00           H  
HETATM   20  H8  UNL     1      -2.635  -2.395  -0.564  1.00  0.00           H  
HETATM   21  H9  UNL     1      -2.757  -1.794   1.108  1.00  0.00           H  
HETATM   22  H10 UNL     1       1.629  -1.298   0.427  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3
CONECT    3    4    4   12
CONECT    4    5   16
CONECT    5    6    8    8
CONECT    6    7    7   17
CONECT    8    9   18
CONECT    9   10   12   12
CONECT   10   11
CONECT   11   19   20   21
CONECT   12   22
END
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SMILES for HMDB0062348 (3,5-Dimethoxybenzaldehyde)

COC1=CC(C=O)=CC(OC)=C1
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INCHI for HMDB0062348 (3,5-Dimethoxybenzaldehyde)

InChI=1S/C9H10O3/c1-11-8-3-7(6-10)4-9(5-8)12-2/h3-6H,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
35-DimethoxybenzaldehydeChEMBL, HMDB
Chemical FormulaC9H10O3
Average Molecular Weight166.176
Monoisotopic Molecular Weight166.062994182
IUPAC Name3,5-dimethoxybenzaldehyde
Traditional Name3,5-dimethoxy-benzaldehyde
CAS Registry NumberNot Available
SMILES
COC1=CC(C=O)=CC(OC)=C1
InChI Identifier
InChI=1S/C9H10O3/c1-11-8-3-7(6-10)4-9(5-8)12-2/h3-6H,1-2H3
InChI KeyVFZRZRDOXPRTSC-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassMethoxybenzenes
Direct ParentDimethoxybenzenes
Alternative Parents
Substituents
  • Dimethoxybenzene
  • M-dimethoxybenzene
  • Anisole
  • Benzaldehyde
  • Benzoyl
  • Phenol ether
  • Phenoxy compound
  • Aryl-aldehyde
  • Alkyl aryl ether
  • Ether
  • Organooxygen compound
  • Aldehyde
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility1.39 g/lALOGPS
LogP1.58ALOGPS
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
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 IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound81747
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available