Showing metabocard for gentisyl alcohol (MMDBc0054495)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-05 23:15:38 UTC
Update Date2022-08-12 20:09:00 UTC
Metabolite IDMMDBc0054495
Metabolite Identification
Common Namegentisyl alcohol
DescriptionGentisyl alcohol belongs to the class of organic compounds known as hydroquinones. Hydroquinones are compounds containing a hydroquinone moiety, which consists of a benzene ring with a hydroxyl groups at positions 1 and 4. Gentisyl alcohol is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fdb7078bce0>


  Mrv1652310091711322D          

 10 10  0  0  0  0            999 V2000
    1.4289   -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
    0.0000   -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
    0.0000    0.8250    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 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   -1.2375    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
  5  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  1  2  0  0  0  0
  6  3  1  0  0  0  0
  7  2  2  0  0  0  0
  7  5  1  0  0  0  0
  8  4  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007fdb7078bce0>

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3D SDF for #<Metabolite:0x00007fdb7078bce0>

  Mrv1652310091711322D          

 10 10  0  0  0  0            999 V2000
    1.4289   -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
    0.0000   -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
    0.0000    0.8250    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 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   -1.2375    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
  5  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  1  2  0  0  0  0
  6  3  1  0  0  0  0
  7  2  2  0  0  0  0
  7  5  1  0  0  0  0
  8  4  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0054495

> <DATABASE_NAME>
MIME

> <SMILES>
OCC1=CC(O)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C7H8O3/c8-4-5-3-6(9)1-2-7(5)10/h1-3,8-10H,4H2

> <INCHI_KEY>
PUZSUVGRVHEUQO-UHFFFAOYSA-N

> <FORMULA>
C7H8O3

> <MOLECULAR_WEIGHT>
140.138

> <EXACT_MASS>
140.047344118

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
13.693377623889106

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(hydroxymethyl)benzene-1,4-diol

> <ALOGPS_LOGP>
-0.27

> <JCHEM_LOGP>
0.5987654053333333

> <ALOGPS_LOGS>
-0.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.745563053936012

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.720024764781542

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9568217452836736

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
36.835699999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.65e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gentisyl alcohol

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fdb7078bce0>
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PDB for #<Metabolite:0x00007fdb7078bce0>
HEADER    PROTEIN                                 09-OCT-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-OCT-17         0                                  
HETATM    1  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   1.540   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      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   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  -2.310   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    7                                                       
CONECT    3    5    6                                                       
CONECT    4    5    8                                                       
CONECT    5    3    4    7                                                  
CONECT    6    1    3    9                                                  
CONECT    7    2    5   10                                                  
CONECT    8    4                                                            
CONECT    9    6                                                            
CONECT   10    7                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END

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3D PDB for #<Metabolite:0x00007fdb7078bce0>
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SMILES for #<Metabolite:0x00007fdb7078bce0>
OCC1=CC(O)=CC=C1O
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INCHI for #<Metabolite:0x00007fdb7078bce0>
InChI=1S/C7H8O3/c8-4-5-3-6(9)1-2-7(5)10/h1-3,8-10H,4H2
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Synonyms
ValueSource
2,5-Dihydroxybenzyl alcoholKegg
2,5-Dihydroxybenzyl alcohol, sodium saltMeSH
3,6-Dihydroxybenzyl alcoholMeSH
Molecular FormulaC7H8O3
Average Mass140.138
Monoisotopic Mass140.047344118
IUPAC Name2-(hydroxymethyl)benzene-1,4-diol
Traditional Namegentisyl alcohol
CAS Registry NumberNot Available
SMILES
OCC1=CC(O)=CC=C1O
InChI Identifier
InChI=1S/C7H8O3/c8-4-5-3-6(9)1-2-7(5)10/h1-3,8-10H,4H2
InChI KeyPUZSUVGRVHEUQO-UHFFFAOYSA-N