Showing metabocard for 4-chloro-3,5-dimethoxybenzaldehyde (MMDBc0003700)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-14 21:37:11 UTC
Update Date2025-01-16 07:39:41 UTC
Metabolite IDMMDBc0003700
Metabolite Identification
Common Name4-chloro-3,5-dimethoxybenzaldehyde
Description4-Chloro-3,5-dimethoxybenzaldehyde is found in mushrooms. 4-Chloro-3,5-dimethoxybenzaldehyde is isolated from the mycelium of Hericium erinaceum (lions mane).
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f53b8778928>


  Mrv0541 05061312152D          

 13 13  0  0  0  0            999 V2000
    2.8579    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
    1.4289    0.8250    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
    0.7145    2.0625    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
    1.4289    0.0000    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
    0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   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
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  3  2  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  5  2  0  0  0  0
 12  1  1  0  0  0  0
 12  7  1  0  0  0  0
 13  2  1  0  0  0  0
 13  8  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007f53b8778928>

HMDB0040932
     RDKit          3D
4-Chloro-3,5-dimethoxybenzaldehyde
 22 22  0  0  0  0  0  0  0  0999 V2000
   -3.5742   -1.1028   -0.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2803   -1.5822    0.1061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1366   -0.8217    0.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2379    0.5177   -0.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1272    1.3068   -0.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1868    2.7469   -0.5328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2713    3.3398   -0.7431 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1202    0.7302   -0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2585   -0.6103    0.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4771   -1.1700    0.4534 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7119   -0.5324    0.4422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067   -1.3641    0.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2408   -3.0692    0.6157 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.6139   -0.5029   -1.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8946   -0.4982    0.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2813   -1.9314   -0.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2180    0.9693   -0.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7123    3.3427   -0.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9760    1.3775   -0.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8170    0.2836    1.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5122   -1.2749    0.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8897   -0.1543   -0.6021 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 13  1  0
 12  3  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  4 17  1  0
  6 18  1  0
  8 19  1  0
 11 20  1  0
 11 21  1  0
 11 22  1  0
M  END
Download

3D SDF for #<Metabolite:0x00007f53b8778928>


  Mrv0541 05061312152D          

 13 13  0  0  0  0            999 V2000
    2.8579    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
    1.4289    0.8250    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
    0.7145    2.0625    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
    1.4289    0.0000    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
    0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   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
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  3  2  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  5  2  0  0  0  0
 12  1  1  0  0  0  0
 12  7  1  0  0  0  0
 13  2  1  0  0  0  0
 13  8  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0003700

> <DATABASE_NAME>
MIME

> <SMILES>
COC1=CC(C=O)=CC(OC)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C9H9ClO3/c1-12-7-3-6(5-11)4-8(13-2)9(7)10/h3-5H,1-2H3

> <INCHI_KEY>
GTEZQOCVTNORJP-UHFFFAOYSA-N

> <FORMULA>
C9H9ClO3

> <MOLECULAR_WEIGHT>
200.619

> <EXACT_MASS>
200.024021861

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
18.92823396737073

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-chloro-3,5-dimethoxybenzaldehyde

> <ALOGPS_LOGP>
2.30

> <JCHEM_LOGP>
1.9744503056666667

> <ALOGPS_LOGS>
-2.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.59315703167407

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
50.37320000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.26e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-chloro-3,5-dimethoxybenzaldehyde

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for #<Metabolite:0x00007f53b8778928>

HMDB0040932
     RDKit          3D
4-Chloro-3,5-dimethoxybenzaldehyde
 22 22  0  0  0  0  0  0  0  0999 V2000
   -3.5742   -1.1028   -0.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2803   -1.5822    0.1061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1366   -0.8217    0.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2379    0.5177   -0.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1272    1.3068   -0.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1868    2.7469   -0.5328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2713    3.3398   -0.7431 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1202    0.7302   -0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2585   -0.6103    0.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4771   -1.1700    0.4534 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7119   -0.5324    0.4422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067   -1.3641    0.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2408   -3.0692    0.6157 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.6139   -0.5029   -1.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8946   -0.4982    0.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2813   -1.9314   -0.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2180    0.9693   -0.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7123    3.3427   -0.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9760    1.3775   -0.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8170    0.2836    1.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5122   -1.2749    0.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8897   -0.1543   -0.6021 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 13  1  0
 12  3  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  4 17  1  0
  6 18  1  0
  8 19  1  0
 11 20  1  0
 11 21  1  0
 11 22  1  0
M  END
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PDB for #<Metabolite:0x00007f53b8778928>

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       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   3.850   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       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10 Cl   UNK     0       1.334  -2.310   0.000  0.00  0.00          Cl+0
HETATM   11  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
CONECT    1   12                                                            
CONECT    2   13                                                            
CONECT    3    6    7                                                       
CONECT    4    6    8                                                       
CONECT    5    6   11                                                       
CONECT    6    3    4    5                                                  
CONECT    7    3    9   12                                                  
CONECT    8    4    9   13                                                  
CONECT    9    7    8   10                                                  
CONECT   10    9                                                            
CONECT   11    5                                                            
CONECT   12    1    7                                                       
CONECT   13    2    8                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END
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3D PDB for #<Metabolite:0x00007f53b8778928>

COMPND    HMDB0040932
HETATM    1  C1  UNL     1      -3.574  -1.103  -0.101  1.00  0.00           C  
HETATM    2  O1  UNL     1      -2.280  -1.582   0.106  1.00  0.00           O  
HETATM    3  C2  UNL     1      -1.137  -0.822   0.063  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.238   0.518  -0.201  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.127   1.307  -0.253  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.187   2.747  -0.533  1.00  0.00           C  
HETATM    7  O2  UNL     1      -1.271   3.340  -0.743  1.00  0.00           O  
HETATM    8  C6  UNL     1       1.120   0.730  -0.031  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.259  -0.610   0.237  1.00  0.00           C  
HETATM   10  O3  UNL     1       2.477  -1.170   0.453  1.00  0.00           O  
HETATM   11  C8  UNL     1       3.712  -0.532   0.442  1.00  0.00           C  
HETATM   12  C9  UNL     1       0.107  -1.364   0.278  1.00  0.00           C  
HETATM   13 CL1  UNL     1       0.241  -3.069   0.616  1.00  0.00          CL  
HETATM   14  H1  UNL     1      -3.614  -0.503  -1.049  1.00  0.00           H  
HETATM   15  H2  UNL     1      -3.895  -0.498   0.767  1.00  0.00           H  
HETATM   16  H3  UNL     1      -4.281  -1.931  -0.241  1.00  0.00           H  
HETATM   17  H4  UNL     1      -2.218   0.969  -0.375  1.00  0.00           H  
HETATM   18  H5  UNL     1       0.712   3.343  -0.566  1.00  0.00           H  
HETATM   19  H6  UNL     1       1.976   1.377  -0.078  1.00  0.00           H  
HETATM   20  H7  UNL     1       3.817   0.284   1.173  1.00  0.00           H  
HETATM   21  H8  UNL     1       4.512  -1.275   0.637  1.00  0.00           H  
HETATM   22  H9  UNL     1       3.890  -0.154  -0.602  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3
CONECT    3    4    4   12
CONECT    4    5   17
CONECT    5    6    8    8
CONECT    6    7    7   18
CONECT    8    9   19
CONECT    9   10   12   12
CONECT   10   11
CONECT   11   20   21   22
CONECT   12   13
END
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SMILES for #<Metabolite:0x00007f53b8778928>

COC1=CC(C=O)=CC(OC)=C1Cl
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INCHI for #<Metabolite:0x00007f53b8778928>

InChI=1S/C9H9ClO3/c1-12-7-3-6(5-11)4-8(13-2)9(7)10/h3-5H,1-2H3
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SynonymsNot Available
Molecular FormulaC9H9ClO3
Average Mass200.619
Monoisotopic Mass200.024021861
IUPAC Name4-chloro-3,5-dimethoxybenzaldehyde
Traditional Name4-chloro-3,5-dimethoxybenzaldehyde
CAS Registry NumberNot Available
SMILES
COC1=CC(C=O)=CC(OC)=C1Cl
InChI Identifier
InChI=1S/C9H9ClO3/c1-12-7-3-6(5-11)4-8(13-2)9(7)10/h3-5H,1-2H3
InChI KeyGTEZQOCVTNORJP-UHFFFAOYSA-N