Showing metabocard for Salicylaldehyde (MMDBc0047750)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 15:40:55 UTC
Update Date2025-01-16 03:02:59 UTC
Metabolite IDMMDBc0047750
Metabolite Identification
Common NameSalicylaldehyde
Description2-Hydroxybenzaldehyde, also known as salicylal or O-formylphenol, belongs to the class of organic compounds known as hydroxybenzaldehydes. These are organic aromatic compounds containing a benzene ring carrying an aldehyde group and a hydroxyl group. 2-Hydroxybenzaldehyde is a cinnamon, cooling, and medical tasting compound. 2-Hydroxybenzaldehyde is found, on average, in the highest concentration within peppermints. 2-Hydroxybenzaldehyde has also been detected, but not quantified, in several different foods, such as common buckwheats, garden tomato (var.), herbs and spices, and tea. This could make 2-hydroxybenzaldehyde a potential biomarker for the consumption of these foods. 2-Hydroxybenzaldehyde is a potentially toxic compound.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f9250158d78>


  Mrv1652309272007352D          

  9  9  0  0  0  0            999 V2000
   -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 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
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2374    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    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   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
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  6  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  5  2  0  0  0  0
  9  7  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f9250158d78>

HMDB0034170
     RDKit          3D
2-Hydroxybenzaldehyde
 15 15  0  0  0  0  0  0  0  0999 V2000
    2.4584    1.9856   -0.3309 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1483    0.7703   -0.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7580    0.4134   -0.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2275    1.3727   -0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5636    1.0733    0.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9524   -0.2558    0.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9705   -1.2203    0.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3711   -0.9155   -0.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3559   -1.8805   -0.1171 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9463    0.0507   -0.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0883    2.4224   -0.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3304    1.8333    0.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9908   -0.5134    0.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2846   -2.2672    0.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1935   -2.8691   -0.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  8  9  1  0
  8  3  1  0
  2 10  1  0
  4 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
  9 15  1  0
M  END
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3D SDF for #<Metabolite:0x00007f9250158d78>


  Mrv1652309272007352D          

  9  9  0  0  0  0            999 V2000
   -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 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
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2374    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    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   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
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  6  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  5  2  0  0  0  0
  9  7  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0047750

> <DATABASE_NAME>
MIME

> <SMILES>
OC1=C(C=O)C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H6O2/c8-5-6-3-1-2-4-7(6)9/h1-5,9H

> <INCHI_KEY>
SMQUZDBALVYZAC-UHFFFAOYSA-N

> <FORMULA>
C7H6O2

> <MOLECULAR_WEIGHT>
122.1213

> <EXACT_MASS>
122.036779436

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
11.886411741635492

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxybenzaldehyde

> <ALOGPS_LOGP>
1.22

> <JCHEM_LOGP>
2.032182839

> <ALOGPS_LOGS>
-1.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.403256552441606

> <JCHEM_PKA_STRONGEST_BASIC>
-5.985596393103912

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
34.6229

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
salicylaldehyde

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007f9250158d78>

HMDB0034170
     RDKit          3D
2-Hydroxybenzaldehyde
 15 15  0  0  0  0  0  0  0  0999 V2000
    2.4584    1.9856   -0.3309 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1483    0.7703   -0.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7580    0.4134   -0.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2275    1.3727   -0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5636    1.0733    0.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9524   -0.2558    0.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9705   -1.2203    0.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3711   -0.9155   -0.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3559   -1.8805   -0.1171 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9463    0.0507   -0.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0883    2.4224   -0.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3304    1.8333    0.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9908   -0.5134    0.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2846   -2.2672    0.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1935   -2.8691   -0.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  8  9  1  0
  8  3  1  0
  2 10  1  0
  4 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
  9 15  1  0
M  END
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PDB for #<Metabolite:0x00007f9250158d78>

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   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       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    6                                                       
CONECT    4    2    7                                                       
CONECT    5    6    8                                                       
CONECT    6    3    5    7                                                  
CONECT    7    4    6    9                                                  
CONECT    8    5                                                            
CONECT    9    7                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for #<Metabolite:0x00007f9250158d78>

COMPND    HMDB0034170
HETATM    1  O1  UNL     1       2.458   1.986  -0.331  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.148   0.770  -0.268  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.758   0.413  -0.098  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.228   1.373  -0.004  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.564   1.073   0.159  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.952  -0.256   0.234  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.971  -1.220   0.140  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.371  -0.915  -0.023  1.00  0.00           C  
HETATM    9  O2  UNL     1       1.356  -1.881  -0.117  1.00  0.00           O  
HETATM   10  H1  UNL     1       2.946   0.051  -0.345  1.00  0.00           H  
HETATM   11  H2  UNL     1       0.088   2.422  -0.064  1.00  0.00           H  
HETATM   12  H3  UNL     1      -2.330   1.833   0.232  1.00  0.00           H  
HETATM   13  H4  UNL     1      -2.991  -0.513   0.361  1.00  0.00           H  
HETATM   14  H5  UNL     1      -1.285  -2.267   0.200  1.00  0.00           H  
HETATM   15  H6  UNL     1       1.194  -2.869  -0.076  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   10
CONECT    3    4    4    8
CONECT    4    5   11
CONECT    5    6    6   12
CONECT    6    7   13
CONECT    7    8    8   14
CONECT    8    9
CONECT    9   15
END
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SMILES for #<Metabolite:0x00007f9250158d78>

OC1=C(C=O)C=CC=C1
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INCHI for #<Metabolite:0x00007f9250158d78>

InChI=1S/C7H6O2/c8-5-6-3-1-2-4-7(6)9/h1-5,9H
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Synonyms
ValueSource
O-FormylphenolChEBI
O-HydroxybenzaldehydeChEBI
SalicylalChEBI
SalicylaldehydChEBI
SalizylaldehydChEBI
2-FormylphenolHMDB
FEMA 3004HMDB
Salicylaldehyde, 8ciHMDB
Salicylic aldehydeHMDB
2-HydroxybenzaldehydeChEBI
Salicylaldehyde esterMeSH
2-Hydroxy-1-benzaldehydeHMDB
SalicylaldehydeHMDB
Molecular FormulaC7H6O2
Average Mass122.1213
Monoisotopic Mass122.036779436
IUPAC Name2-hydroxybenzaldehyde
Traditional Namesalicylaldehyde
CAS Registry NumberNot Available
SMILES
OC1=C(C=O)C=CC=C1
InChI Identifier
InChI=1S/C7H6O2/c8-5-6-3-1-2-4-7(6)9/h1-5,9H
InChI KeySMQUZDBALVYZAC-UHFFFAOYSA-N