Showing metabocard for Salicylaldehyde (MMDBc0047750)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 15:40:55 UTC
Update Date2024-04-30 20:29:29 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 (Mentha X piperita). 2-Hydroxybenzaldehyde has also been detected, but not quantified in, several different foods, such as herbal tea, black tea, teas (Camellia sinensis), garden tomato (var.), and herbs and spices. This could make 2-hydroxybenzaldehyde a potential biomarker for the consumption of these foods. 2-Hydroxybenzaldehyde is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on 2-Hydroxybenzaldehyde.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007fecb3924d28>


  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:0x00007fecb3924d28>

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:0x00007fecb3924d28>


  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:0x00007fecb3924d28>

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:0x00007fecb3924d28>

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:0x00007fecb3924d28>

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:0x00007fecb3924d28>

OC1=C(C=O)C=CC=C1
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INCHI for #<Metabolite:0x00007fecb3924d28>

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