Showing metabocard for 3-methoxybenzaldehyde (MMDBc0054231)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-05 23:00:32 UTC
Update Date2024-10-06 21:30:41 UTC
Metabolite IDMMDBc0054231
Metabolite Identification
Common Name3-methoxybenzaldehyde
Description3-Methoxybenzaldehyde is found in cloves. Anisaldehyde, or anisic aldehyde, is an organic compound that consists of a benzene ring substituted with an aldehyde and a methoxy group. It is a clear colorless liquid with a strong aroma. It comes in 3 varieties, ortho, meta, and para in which the two functional groups (methoxy and aldehyde) are alpha, beta, and gamma, respectively to each other. The unmodified term anisaldehyde generally refers to the para isomer. Anisaldehyde is found in anise, from which it gets its name. It is similar in structure to vanillin. (Wikipedia
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f9238bf66d0>


  Mrv0541 02241221282D          

 10 10  0  0  0  0            999 V2000
   -0.1429    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1429    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8573    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8573    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1429   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5716    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2861   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5716    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5716    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0005    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  2  8  1  0  0  0  0
  1  9  2  0  0  0  0
  7 10  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f9238bf66d0>

HMDB0031459
     RDKit          3D
3-Methoxybenzaldehyde
 18 18  0  0  0  0  0  0  0  0999 V2000
   -2.7765    0.6775    0.4897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1357   -0.6036    0.5249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7769   -0.6286    0.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1396   -1.8471    0.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2249   -1.9312   -0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9199   -0.7695   -0.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3057    0.4636   -0.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0515    1.6733   -0.6527 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5058    2.7934   -0.6865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0449    0.5104   -0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8467    0.5970    0.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2114    1.3031    1.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6036    1.1621   -0.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6700   -2.7629    0.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7225   -2.8880    0.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9695   -0.8158   -0.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1090    1.6293   -0.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6037    1.4370   -0.0656 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  1  0
  8  9  2  0
  7 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
  6 16  1  0
  8 17  1  0
 10 18  1  0
M  END
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3D SDF for #<Metabolite:0x00007f9238bf66d0>


  Mrv0541 02241221282D          

 10 10  0  0  0  0            999 V2000
   -0.1429    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1429    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8573    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8573    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1429   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5716    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2861   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5716    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5716    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0005    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  2  8  1  0  0  0  0
  1  9  2  0  0  0  0
  7 10  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0054231

> <DATABASE_NAME>
MIME

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

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

> <INCHI_KEY>
WMPDAIZRQDCGFH-UHFFFAOYSA-N

> <FORMULA>
C8H8O2

> <MOLECULAR_WEIGHT>
136.1479

> <EXACT_MASS>
136.0524295

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
13.955209177571833

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methoxybenzaldehyde

> <ALOGPS_LOGP>
1.62

> <JCHEM_LOGP>
1.5280768950000003

> <ALOGPS_LOGS>
-1.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.829225795479585

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
39.105199999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.98e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzaldehyde, 3-methoxy-

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007f9238bf66d0>

HMDB0031459
     RDKit          3D
3-Methoxybenzaldehyde
 18 18  0  0  0  0  0  0  0  0999 V2000
   -2.7765    0.6775    0.4897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1357   -0.6036    0.5249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7769   -0.6286    0.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1396   -1.8471    0.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2249   -1.9312   -0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9199   -0.7695   -0.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3057    0.4636   -0.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0515    1.6733   -0.6527 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5058    2.7934   -0.6865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0449    0.5104   -0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8467    0.5970    0.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2114    1.3031    1.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6036    1.1621   -0.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6700   -2.7629    0.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7225   -2.8880    0.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9695   -0.8158   -0.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1090    1.6293   -0.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6037    1.4370   -0.0656 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  1  0
  8  9  2  0
  7 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
  6 16  1  0
  8 17  1  0
 10 18  1  0
M  END
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PDB for #<Metabolite:0x00007f9238bf66d0>

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -0.267   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.267   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.600   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.600   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.267  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.067   0.000   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.401  -0.770   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.067   1.540   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.067   4.620   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       3.734   0.000   0.000  0.00  0.00           C+0
CONECT    1    2    9                                                       
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6   10                                                       
CONECT    8    6    2                                                       
CONECT    9    1                                                            
CONECT   10    7                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for #<Metabolite:0x00007f9238bf66d0>

COMPND    HMDB0031459
HETATM    1  C1  UNL     1      -2.776   0.677   0.490  1.00  0.00           C  
HETATM    2  O1  UNL     1      -2.136  -0.604   0.525  1.00  0.00           O  
HETATM    3  C2  UNL     1      -0.777  -0.629   0.244  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.140  -1.847   0.271  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.225  -1.931  -0.003  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.920  -0.770  -0.302  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.306   0.464  -0.337  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.052   1.673  -0.653  1.00  0.00           C  
HETATM    9  O2  UNL     1       1.506   2.793  -0.687  1.00  0.00           O  
HETATM   10  C8  UNL     1      -0.045   0.510  -0.060  1.00  0.00           C  
HETATM   11  H1  UNL     1      -3.847   0.597   0.717  1.00  0.00           H  
HETATM   12  H2  UNL     1      -2.211   1.303   1.222  1.00  0.00           H  
HETATM   13  H3  UNL     1      -2.604   1.162  -0.499  1.00  0.00           H  
HETATM   14  H4  UNL     1      -0.670  -2.763   0.503  1.00  0.00           H  
HETATM   15  H5  UNL     1       1.723  -2.888   0.019  1.00  0.00           H  
HETATM   16  H6  UNL     1       2.970  -0.816  -0.516  1.00  0.00           H  
HETATM   17  H7  UNL     1       3.109   1.629  -0.868  1.00  0.00           H  
HETATM   18  H8  UNL     1      -0.604   1.437  -0.066  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   16
CONECT    7    8   10   10
CONECT    8    9    9   17
CONECT   10   18
END
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SMILES for #<Metabolite:0x00007f9238bf66d0>

COC1=CC(C=O)=CC=C1
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INCHI for #<Metabolite:0x00007f9238bf66d0>

InChI=1S/C8H8O2/c1-10-8-4-2-3-7(5-8)6-9/h2-6H,1H3
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Synonyms
ValueSource
3-AnisaldehydeChEBI
m-AnisaldehydeChEBI
m-MethoxybenzaldehydeChEBI
Meta-anisaldehydeChEBI
Meta-methoxybenzaldehydeChEBI
MetamethoxybenzaldehydeChEBI
3-Methoxy-benzaldehydeChEMBL, HMDB
m-Anisaldehyde, 8ciHMDB
m-Anisic aldehydeHMDB
Molecular FormulaC8H8O2
Average Mass136.1479
Monoisotopic Mass136.0524295
IUPAC Name3-methoxybenzaldehyde
Traditional Namebenzaldehyde, 3-methoxy-
CAS Registry NumberNot Available
SMILES
COC1=CC(C=O)=CC=C1
InChI Identifier
InChI=1S/C8H8O2/c1-10-8-4-2-3-7(5-8)6-9/h2-6H,1H3
InChI KeyWMPDAIZRQDCGFH-UHFFFAOYSA-N