Showing metabocard for 4-Hydroxybenzaldehyde (MMDBc0000651)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2020-12-10 18:51:57 UTC
Update Date2024-04-30 19:33:25 UTC
Metabolite IDMMDBc0000651
Metabolite Identification
Common Name4-Hydroxybenzaldehyde
Description4-Hydroxybenzaldehyde, also known as 4-formylphenol or 4-hydroxybenzenecarbonal, 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. A hydroxybenzaldehyde that is benzaldehyde substituted with a hydroxy group at position C-4. 4-Hydroxybenzaldehyde exists in all living organisms, ranging from bacteria to humans. 4-Hydroxybenzaldehyde is a sweet, almond, and balsam tasting compound. 4-Hydroxybenzaldehyde is found, on average, in the highest concentration within vinegars and oats. 4-Hydroxybenzaldehyde has also been detected, but not quantified, in several different foods, such as cardoons, colorado pinyons, oyster mushrooms, common chokecherries, and potato. This could make 4-hydroxybenzaldehyde a potential biomarker for the consumption of these foods.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x000055c79aa3f338>


  Mrv1652309272007332D          

  9  9  0  0  0  0            999 V2000
 9980.7078 9978.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9979.9970 9978.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9979.2825 9978.8577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9978.5679 9978.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9978.5679 9977.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9979.2823 9977.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9979.9970 9977.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9977.8549 9977.2085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9981.4208 9978.4443    0.0000 O   0  0  0  0  0  0  0  0  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  2  0  0  0  0
  7  2  1  0  0  0  0
  2  1  1  0  0  0  0
  5  8  1  0  0  0  0
  1  9  2  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x000055c79aa3f338>

HMDB0011718
     RDKit          3D
4-Hydroxybenzaldehyde
 15 15  0  0  0  0  0  0  0  0999 V2000
    3.4190   -0.5569   -0.2724 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5990    0.3620   -0.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1566    0.1767   -0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2916    1.2209    0.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0740    1.0222    0.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6462   -0.2073   -0.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0283   -0.3638   -0.0603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7820   -1.2523   -0.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5833   -1.0620   -0.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9862    1.3456    0.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7103    2.2015    0.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7589    1.8377    0.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5438   -0.6115    0.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2024   -2.2333   -0.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2895   -1.8794   -0.5107 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
  6  8  1  0
  8  9  2  0
  9  3  1  0
  2 10  1  0
  4 11  1  0
  5 12  1  0
  7 13  1  0
  8 14  1  0
  9 15  1  0
M  END
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3D SDF for #<Metabolite:0x000055c79aa3f338>


  Mrv1652309272007332D          

  9  9  0  0  0  0            999 V2000
 9980.7078 9978.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9979.9970 9978.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9979.2825 9978.8577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9978.5679 9978.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9978.5679 9977.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9979.2823 9977.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9979.9970 9977.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9977.8549 9977.2085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9981.4208 9978.4443    0.0000 O   0  0  0  0  0  0  0  0  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  2  0  0  0  0
  7  2  1  0  0  0  0
  2  1  1  0  0  0  0
  5  8  1  0  0  0  0
  1  9  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0000651

> <DATABASE_NAME>
MIME

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

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

> <INCHI_KEY>
RGHHSNMVTDWUBI-UHFFFAOYSA-N

> <FORMULA>
C7H6O2

> <MOLECULAR_WEIGHT>
122.1213

> <EXACT_MASS>
122.036779436

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
11.975088213270887

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-hydroxybenzaldehyde

> <ALOGPS_LOGP>
1.27

> <JCHEM_LOGP>
1.382182839

> <ALOGPS_LOGS>
-1.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.320724001562799

> <JCHEM_PKA_STRONGEST_BASIC>
-7.095242156206047

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
34.6229

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.51e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
P-hydroxybenzaldehyde

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x000055c79aa3f338>

HMDB0011718
     RDKit          3D
4-Hydroxybenzaldehyde
 15 15  0  0  0  0  0  0  0  0999 V2000
    3.4190   -0.5569   -0.2724 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5990    0.3620   -0.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1566    0.1767   -0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2916    1.2209    0.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0740    1.0222    0.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6462   -0.2073   -0.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0283   -0.3638   -0.0603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7820   -1.2523   -0.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5833   -1.0620   -0.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9862    1.3456    0.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7103    2.2015    0.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7589    1.8377    0.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5438   -0.6115    0.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2024   -2.2333   -0.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2895   -1.8794   -0.5107 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
  6  8  1  0
  8  9  2  0
  9  3  1  0
  2 10  1  0
  4 11  1  0
  5 12  1  0
  7 13  1  0
  8 14  1  0
  9 15  1  0
M  END
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PDB for #<Metabolite:0x000055c79aa3f338>

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    8630.6558627.198   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8629.3288626.431   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8627.9948627.201   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8626.6608626.431   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8626.6608624.891   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8627.9948624.121   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8629.3288624.891   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0    8625.3298624.123   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0    8631.9858626.429   0.000  0.00  0.00           O+0
CONECT    1    2    9                                                       
CONECT    2    3    7    1                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    5                                                            
CONECT    9    1                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for #<Metabolite:0x000055c79aa3f338>

COMPND    HMDB0011718
HETATM    1  O1  UNL     1       3.419  -0.557  -0.272  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.599   0.362  -0.046  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.157   0.177  -0.050  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.292   1.221   0.205  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.074   1.022   0.197  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.646  -0.207  -0.062  1.00  0.00           C  
HETATM    7  O2  UNL     1      -3.028  -0.364  -0.060  1.00  0.00           O  
HETATM    8  C6  UNL     1      -0.782  -1.252  -0.317  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.583  -1.062  -0.310  1.00  0.00           C  
HETATM   10  H1  UNL     1       2.986   1.346   0.162  1.00  0.00           H  
HETATM   11  H2  UNL     1       0.710   2.201   0.412  1.00  0.00           H  
HETATM   12  H3  UNL     1      -1.759   1.838   0.396  1.00  0.00           H  
HETATM   13  H4  UNL     1      -3.544  -0.612   0.780  1.00  0.00           H  
HETATM   14  H5  UNL     1      -1.202  -2.233  -0.524  1.00  0.00           H  
HETATM   15  H6  UNL     1       1.289  -1.879  -0.511  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   10
CONECT    3    4    4    9
CONECT    4    5   11
CONECT    5    6    6   12
CONECT    6    7    8
CONECT    7   13
CONECT    8    9    9   14
CONECT    9   15
END
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SMILES for #<Metabolite:0x000055c79aa3f338>

OC1=CC=C(C=O)C=C1
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INCHI for #<Metabolite:0x000055c79aa3f338>

InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H
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Synonyms
ValueSource
4-FormylphenolChEBI
p-FormylphenolChEBI
p-HydroxybenzaldehydeChEBI
4-Hydroxy-benzaldehydeHMDB
4-HydroxybenzenecarbonalHMDB
P-Hydroxy-benzaldehydeHMDB
p-OxybenzaldehydeHMDB
ParahydroxybenzaldehydeHMDB
Usaf m-6HMDB
Para-hydroxybenzaldehydeMeSH, HMDB
4-HydroxybenzaldehydePhytoBank
Molecular FormulaC7H6O2
Average Mass122.1213
Monoisotopic Mass122.036779436
IUPAC Name4-hydroxybenzaldehyde
Traditional NameP-hydroxybenzaldehyde
CAS Registry NumberNot Available
SMILES
OC1=CC=C(C=O)C=C1
InChI Identifier
InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H
InChI KeyRGHHSNMVTDWUBI-UHFFFAOYSA-N