Showing metabocard for 3-hydroxybenzyl alcohol (MMDBc0054229)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-05 23:00:15 UTC
Update Date2024-10-17 04:01:45 UTC
Metabolite IDMMDBc0054229
Metabolite Identification
Common Name3-hydroxybenzyl alcohol
Description3-Hydroxybenzyl alcohol (CAS Number 620-24-6) is a hydroxybenzyl alcohol that is phenol substituted at position C-3 by a hydroxymethyl group. It is a pink or beige to brown crystalline powder, soluble in water.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f9205ad6a30>


  Mrv0541 01091312052D          

  9  9  0  0  0  0            999 V2000
    0.7955    1.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0811    0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0811    0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7955   -0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5100    0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5100    0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2245   -0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7955    2.1509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9389    0.0884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  1  6  2  0  0  0  0
  5  7  1  0  0  0  0
  1  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f9205ad6a30>

HMDB0059712
     RDKit          3D
3-Hydroxybenzyl alcohol
 17 17  0  0  0  0  0  0  0  0999 V2000
    2.7904    0.0084    0.8706 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0968   -0.2782   -0.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6516    0.0158   -0.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1540    1.2671   -0.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1918    1.5220   -0.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0899    0.5650    0.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5571   -0.6820    0.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4364   -1.6672    0.8973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2142   -0.9695    0.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7216    0.2663    0.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5508    0.2590   -1.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2231   -1.3782   -0.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7967    2.0744   -0.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5956    2.5016   -0.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1431    0.7545    0.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9029   -2.2823    0.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1460   -1.9767    0.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9  3  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  4 13  1  0
  5 14  1  0
  6 15  1  0
  8 16  1  0
  9 17  1  0
M  END
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3D SDF for #<Metabolite:0x00007f9205ad6a30>


  Mrv0541 01091312052D          

  9  9  0  0  0  0            999 V2000
    0.7955    1.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0811    0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0811    0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7955   -0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5100    0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5100    0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2245   -0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7955    2.1509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9389    0.0884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  1  6  2  0  0  0  0
  5  7  1  0  0  0  0
  1  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0054229

> <DATABASE_NAME>
MIME

> <SMILES>
OCC1=CC=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H8O2/c8-5-6-2-1-3-7(9)4-6/h1-4,8-9H,5H2

> <INCHI_KEY>
OKVJCVWFVRATSG-UHFFFAOYSA-N

> <FORMULA>
C7H8O2

> <MOLECULAR_WEIGHT>
124.1372

> <EXACT_MASS>
124.0524295

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
12.8388815112655

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(hydroxymethyl)phenol

> <ALOGPS_LOGP>
0.47

> <JCHEM_LOGP>
0.9023307269999997

> <ALOGPS_LOGS>
-0.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.180348566489155

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.376441729237976

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8212039968532494

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
34.8548

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.24e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxybenzyl alcohol

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for #<Metabolite:0x00007f9205ad6a30>

HMDB0059712
     RDKit          3D
3-Hydroxybenzyl alcohol
 17 17  0  0  0  0  0  0  0  0999 V2000
    2.7904    0.0084    0.8706 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0968   -0.2782   -0.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6516    0.0158   -0.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1540    1.2671   -0.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1918    1.5220   -0.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0899    0.5650    0.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5571   -0.6820    0.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4364   -1.6672    0.8973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2142   -0.9695    0.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7216    0.2663    0.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5508    0.2590   -1.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2231   -1.3782   -0.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7967    2.0744   -0.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5956    2.5016   -0.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1431    0.7545    0.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9029   -2.2823    0.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1460   -1.9767    0.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9  3  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  4 13  1  0
  5 14  1  0
  6 15  1  0
  8 16  1  0
  9 17  1  0
M  END
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PDB for #<Metabolite:0x00007f9205ad6a30>

HEADER    PROTEIN                                 09-JAN-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-JAN-13         0                                  
HETATM    1  C   UNK     0       1.485   2.475   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.151   1.705   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.151   0.165   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.485  -0.605   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.819   0.165   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.819   1.705   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.152  -0.605   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.485   4.015   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       5.486   0.165   0.000  0.00  0.00           O+0
CONECT    1    2    6    8                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    9                                                       
CONECT    8    1                                                            
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:0x00007f9205ad6a30>

COMPND    HMDB0059712
HETATM    1  O1  UNL     1       2.790   0.008   0.871  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.097  -0.278  -0.325  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.652   0.016  -0.161  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.154   1.267  -0.457  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.192   1.522  -0.299  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.090   0.565   0.152  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.557  -0.682   0.441  1.00  0.00           C  
HETATM    8  O2  UNL     1      -2.436  -1.667   0.897  1.00  0.00           O  
HETATM    9  C7  UNL     1      -0.214  -0.970   0.293  1.00  0.00           C  
HETATM   10  H1  UNL     1       3.722   0.266   0.580  1.00  0.00           H  
HETATM   11  H2  UNL     1       2.551   0.259  -1.181  1.00  0.00           H  
HETATM   12  H3  UNL     1       2.223  -1.378  -0.502  1.00  0.00           H  
HETATM   13  H4  UNL     1       0.797   2.074  -0.818  1.00  0.00           H  
HETATM   14  H5  UNL     1      -1.596   2.502  -0.528  1.00  0.00           H  
HETATM   15  H6  UNL     1      -3.143   0.754   0.279  1.00  0.00           H  
HETATM   16  H7  UNL     1      -2.903  -2.282   0.220  1.00  0.00           H  
HETATM   17  H8  UNL     1       0.146  -1.977   0.538  1.00  0.00           H  
CONECT    1    2   10
CONECT    2    3   11   12
CONECT    3    4    4    9
CONECT    4    5   13
CONECT    5    6    6   14
CONECT    6    7   15
CONECT    7    8    9    9
CONECT    8   16
CONECT    9   17
END
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SMILES for #<Metabolite:0x00007f9205ad6a30>

OCC1=CC=CC(O)=C1
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INCHI for #<Metabolite:0x00007f9205ad6a30>

InChI=1S/C7H8O2/c8-5-6-2-1-3-7(9)4-6/h1-4,8-9H,5H2
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Synonyms
ValueSource
3-HydroxybenzenemethanolChEBI
3-Methylol phenolHMDB
m-Hydroxybenzyl alcoholHMDB
Meta-hydroxybenzyl alcoholHMDB
Molecular FormulaC7H8O2
Average Mass124.1372
Monoisotopic Mass124.0524295
IUPAC Name3-(hydroxymethyl)phenol
Traditional Name3-hydroxybenzyl alcohol
CAS Registry NumberNot Available
SMILES
OCC1=CC=CC(O)=C1
InChI Identifier
InChI=1S/C7H8O2/c8-5-6-2-1-3-7(9)4-6/h1-4,8-9H,5H2
InChI KeyOKVJCVWFVRATSG-UHFFFAOYSA-N