Showing metabocard for 3-hydroxybenzaldehyde (MMDBc0054228)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-05 23:00:13 UTC
Update Date2022-09-01 02:27:56 UTC
Metabolite IDMMDBc0054228
Metabolite Identification
Common Name3-hydroxybenzaldehyde
Description3-hydroxybenzaldehyde, also known as 3-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. A hydroxybenzaldehyde carrying a hydroxy substituent at position 3. 3-hydroxybenzaldehyde is an extremely weak basic (essentially neutral) compound (based on its pKa). 3-hydroxybenzaldehyde exists in all living organisms, ranging from bacteria to humans.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fecb12ba408>


  Mrv1652305062021422D          

  9  9  0  0  0  0            999 V2000
    1.6500   -1.1880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.6995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  7  8  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007fecb12ba408>

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3D SDF for #<Metabolite:0x00007fecb12ba408>

  Mrv1652305062021422D          

  9  9  0  0  0  0            999 V2000
    1.6500   -1.1880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.6995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0054228

> <DATABASE_NAME>
MIME

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

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

> <INCHI_KEY>
IAVREABSGIHHMO-UHFFFAOYSA-N

> <FORMULA>
C7H6O2

> <MOLECULAR_WEIGHT>
122.123

> <EXACT_MASS>
122.036779433

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
11.95197176370569

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxybenzaldehyde

> <ALOGPS_LOGP>
1.28

> <JCHEM_LOGP>
1.382182839

> <ALOGPS_LOGS>
-1.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.944960288903426

> <JCHEM_PKA_STRONGEST_BASIC>
-5.991771078477531

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
34.622899999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxybenzaldehyde

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for #<Metabolite:0x00007fecb12ba408>
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PDB for #<Metabolite:0x00007fecb12ba408>
HEADER    PROTEIN                                 06-MAY-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-20         0                                  
HETATM    1  O   UNK     0       3.080  -2.218   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       7.081   3.172   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       5.747   0.862   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.414   0.092   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.414  -1.448   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.081   0.092   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.747  -2.218   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.081  -1.448   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.747   2.402   0.000  0.00  0.00           C+0
CONECT    1    5                                                            
CONECT    2    9                                                            
CONECT    3    4    6    9                                                  
CONECT    4    3    5                                                       
CONECT    5    1    4    7                                                  
CONECT    6    3    8                                                       
CONECT    7    5    8                                                       
CONECT    8    6    7                                                       
CONECT    9    2    3                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END

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3D PDB for #<Metabolite:0x00007fecb12ba408>
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SMILES for #<Metabolite:0x00007fecb12ba408>
OC1=CC=CC(C=O)=C1
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INCHI for #<Metabolite:0x00007fecb12ba408>
InChI=1S/C7H6O2/c8-5-6-2-1-3-7(9)4-6/h1-5,9H
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Synonyms
ValueSource
3-FormylphenolChEBI
m-FormylphenolChEBI
m-HydroxybenzaldehydeChEBI
Meta-hydroxybenzaldehydeChEBI
3-HydroxybenzaldehydChEMBL
Molecular FormulaC7H6O2
Average Mass122.123
Monoisotopic Mass122.036779433
IUPAC Name3-hydroxybenzaldehyde
Traditional Name3-hydroxybenzaldehyde
CAS Registry NumberNot Available
SMILES
OC1=CC=CC(C=O)=C1
InChI Identifier
InChI=1S/C7H6O2/c8-5-6-2-1-3-7(9)4-6/h1-5,9H
InChI KeyIAVREABSGIHHMO-UHFFFAOYSA-N