Showing metabocard for 4-methoxybenzaldehyde (MMDBc0054273)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-05 23:03:23 UTC
Update Date2024-10-07 00:50:00 UTC
Metabolite IDMMDBc0054273
Metabolite Identification
Common Name4-methoxybenzaldehyde
Description4-Methoxybenzaldehyde, also known as 4-anisaldehyde or p-formylanisole, belongs to the class of organic compounds known as benzoyl derivatives, with the chemical formula CH3OC6H4CHO. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-). Anisaldehyde is prepared commercially by oxidation of 4-methoxytoluene (p-cresyl methyl ether) using manganese dioxide to convert a methyl group to the aldehyde group. 4-Methoxybenzaldehyde is a sweet, almond, and anise tasting compound. 4-Methoxybenzaldehyde can be found, on average, in the highest concentration within a few different foods, such as cumins, star anises, and fennels. 4-Methoxybenzaldehyde has also been detected, but not quantified, in several different foods, such as cornmints, anises, herbs and spices, tarragons, and tea. The related ortho isomer has a scent of licorice. It is a colorless liquid with a strong aroma. A solution of para-anisaldehyde in acid and ethanol is a useful stain in thin layer chromatography. Different chemical compounds on the plate can give different colors, allowing easy distinction. It is used as an intermediate in the synthesis of other compounds important in pharmaceuticals and perfumery.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f91ee7f2ec0>


  Mrv1652305261923592D          

 10 10  0  0  0  0            999 V2000
   -0.3681    0.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3106    0.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0328    0.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0750   -0.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3962   -0.8636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3260   -0.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3106    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4120    1.9395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3962   -1.6201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1189   -2.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  7  8  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f91ee7f2ec0>

HMDB0029686
     RDKit          3D
4-Methoxybenzaldehyde
 18 18  0  0  0  0  0  0  0  0999 V2000
    3.2176   -0.3624   -0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2992    0.7158   -0.0340 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9242    0.4756   -0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0289    1.5257   -0.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3346    1.3046   -0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8669    0.0320    0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3121   -0.1835    0.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8257   -1.3269    0.0675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9738   -1.0225    0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3892   -0.7965    0.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2343    0.0052   -0.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0842   -0.9852    0.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9876   -1.0749   -0.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4117    2.5383   -0.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0569    2.1256   -0.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9715    0.6701    0.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3525   -2.0276    0.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1170   -1.6133    0.0247 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  3  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  4 14  1  0
  5 15  1  0
  7 16  1  0
  9 17  1  0
 10 18  1  0
M  END
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3D SDF for #<Metabolite:0x00007f91ee7f2ec0>


  Mrv1652305261923592D          

 10 10  0  0  0  0            999 V2000
   -0.3681    0.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3106    0.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0328    0.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0750   -0.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3962   -0.8636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3260   -0.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3106    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4120    1.9395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3962   -1.6201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1189   -2.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  7  8  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0054273

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H8O2/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3

> <INCHI_KEY>
ZRSNZINYAWTAHE-UHFFFAOYSA-N

> <FORMULA>
C8H8O2

> <MOLECULAR_WEIGHT>
136.1479

> <EXACT_MASS>
136.0524295

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
14.004704886707895

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methoxybenzaldehyde

> <ALOGPS_LOGP>
1.64

> <JCHEM_LOGP>
1.5280768950000003

> <ALOGPS_LOGS>
-1.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.835276846406351

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
39.105199999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.71e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
anisaldehyde

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007f91ee7f2ec0>

HMDB0029686
     RDKit          3D
4-Methoxybenzaldehyde
 18 18  0  0  0  0  0  0  0  0999 V2000
    3.2176   -0.3624   -0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2992    0.7158   -0.0340 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9242    0.4756   -0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0289    1.5257   -0.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3346    1.3046   -0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8669    0.0320    0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3121   -0.1835    0.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8257   -1.3269    0.0675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9738   -1.0225    0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3892   -0.7965    0.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2343    0.0052   -0.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0842   -0.9852    0.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9876   -1.0749   -0.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4117    2.5383   -0.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0569    2.1256   -0.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9715    0.6701    0.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3525   -2.0276    0.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1170   -1.6133    0.0247 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  3  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  4 14  1  0
  5 15  1  0
  7 16  1  0
  9 17  1  0
 10 18  1  0
M  END
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PDB for #<Metabolite:0x00007f91ee7f2ec0>

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      -0.687   0.671   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.580   1.463   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.928   0.718   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.007  -0.820   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.740  -1.612   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.609  -0.867   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.580   2.875   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.769   3.620   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       0.740  -3.024   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.089  -3.770   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    1    5                                                       
CONECT    7    2    8                                                       
CONECT    8    7                                                            
CONECT    9    5   10                                                       
CONECT   10    9                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for #<Metabolite:0x00007f91ee7f2ec0>

COMPND    HMDB0029686
HETATM    1  C1  UNL     1       3.218  -0.362  -0.021  1.00  0.00           C  
HETATM    2  O1  UNL     1       2.299   0.716  -0.034  1.00  0.00           O  
HETATM    3  C2  UNL     1       0.924   0.476  -0.016  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.029   1.526  -0.028  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.335   1.305  -0.010  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.867   0.032   0.021  1.00  0.00           C  
HETATM    7  C6  UNL     1      -3.312  -0.183   0.039  1.00  0.00           C  
HETATM    8  O2  UNL     1      -3.826  -1.327   0.068  1.00  0.00           O  
HETATM    9  C7  UNL     1      -0.974  -1.023   0.033  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.389  -0.797   0.015  1.00  0.00           C  
HETATM   11  H1  UNL     1       4.234   0.005  -0.151  1.00  0.00           H  
HETATM   12  H2  UNL     1       3.084  -0.985   0.906  1.00  0.00           H  
HETATM   13  H3  UNL     1       2.988  -1.075  -0.862  1.00  0.00           H  
HETATM   14  H4  UNL     1       0.412   2.538  -0.052  1.00  0.00           H  
HETATM   15  H5  UNL     1      -2.057   2.126  -0.020  1.00  0.00           H  
HETATM   16  H6  UNL     1      -3.972   0.670   0.029  1.00  0.00           H  
HETATM   17  H7  UNL     1      -1.352  -2.028   0.057  1.00  0.00           H  
HETATM   18  H8  UNL     1       1.117  -1.613   0.025  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3
CONECT    3    4    4   10
CONECT    4    5   14
CONECT    5    6    6   15
CONECT    6    7    9
CONECT    7    8    8   16
CONECT    9   10   10   17
CONECT   10   18
END
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SMILES for #<Metabolite:0x00007f91ee7f2ec0>

COC1=CC=C(C=O)C=C1
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INCHI for #<Metabolite:0x00007f91ee7f2ec0>

InChI=1S/C8H8O2/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3
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Synonyms
ValueSource
4-AnisaldehydeChEBI
4-Methoxy-benzaldehydeChEBI
AnisalChEBI
p-AnisaldehydeChEBI
p-Anisic aldehydeChEBI
p-FormylanisoleChEBI
Para-anisaldehydeChEBI
4-Anisaldehyde, 1,2,3,4,5,6-(14)C6-labeledMeSH
4-Anisaldehyde, 18O-labeledMeSH
4-Anisaldehyde, formyl-(14)C-labeledMeSH
AnisaldehydeMeSH
p-MethoxybenzaldehydeMeSH
4-MethoxybenzaldehydeChEMBL, MeSH
Anisic aldehydeHMDB
AubepineHMDB
CrategineHMDB
FEMA 2670HMDB
ObepinHMDB
P-Anisaldehyde, 8ciHMDB
Molecular FormulaC8H8O2
Average Mass136.1479
Monoisotopic Mass136.0524295
IUPAC Name4-methoxybenzaldehyde
Traditional Nameanisaldehyde
CAS Registry NumberNot Available
SMILES
COC1=CC=C(C=O)C=C1
InChI Identifier
InChI=1S/C8H8O2/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3
InChI KeyZRSNZINYAWTAHE-UHFFFAOYSA-N