Showing metabocard for 4-Hydroxybenzyl alcohol (MMDBc0030381)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-18 00:06:04 UTC
Update Date2022-08-31 17:50:11 UTC
Metabolite IDMMDBc0030381
Metabolite Identification
Common Name4-Hydroxybenzyl alcohol
Description4-hydroxybenzyl alcohol is the cleavage product produced during the biosynthesis of the thiazole moiety of thiamine from tyrosine as part of the thiamine biosynthesis pathway. (PMID 369616 , EcoCyc)
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x0000560be203e1b8>

Structure #1
  Mrv0541 02241201522D          

  9  9  0  0  0  0            999 V2000
    1.4289    0.8250    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
    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
    0.7145    2.0625    0.0000 O   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
    0.7145   -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   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  2  0  0  0  0
  2  4  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x0000560be203e1b8>

HMDB0011724
     RDKit          3D
4-Hydroxybenzyl alcohol
 17 17  0  0  0  0  0  0  0  0999 V2000
    2.8776    0.8299    0.1371 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2570   -0.3893   -0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7849   -0.1716   -0.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2125    1.0659    0.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1584    1.2436    0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0106    0.1871   -0.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4036    0.3542   -0.1548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4445   -1.0546   -0.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0717   -1.2250   -0.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1605    0.8836    1.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5130   -1.0825    0.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5937   -0.8643   -1.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8665    1.8987    0.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6005    2.2104    0.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8513    0.2209    0.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1018   -1.9097   -0.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3766   -2.1971   -0.5440 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
  6  8  1  0
  8  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
  7 15  1  0
  8 16  1  0
  9 17  1  0
M  END
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3D SDF for #<Metabolite:0x0000560be203e1b8>

Structure #1
  Mrv0541 02241201522D          

  9  9  0  0  0  0            999 V2000
    1.4289    0.8250    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
    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
    0.7145    2.0625    0.0000 O   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
    0.7145   -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   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  2  0  0  0  0
  2  4  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0030381

> <DATABASE_NAME>
MIME

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

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

> <INCHI_KEY>
BVJSUAQZOZWCKN-UHFFFAOYSA-N

> <FORMULA>
C7H8O2

> <MOLECULAR_WEIGHT>
124.1372

> <EXACT_MASS>
124.0524295

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
12.859823269798696

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(hydroxymethyl)phenol

> <ALOGPS_LOGP>
0.53

> <JCHEM_LOGP>
0.9023307269999997

> <ALOGPS_LOGS>
-0.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.211268179700756

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.476300531112695

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7866262189825433

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
34.8548

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.98e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
P-hydroxybenzyl alcohol

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for #<Metabolite:0x0000560be203e1b8>

HMDB0011724
     RDKit          3D
4-Hydroxybenzyl alcohol
 17 17  0  0  0  0  0  0  0  0999 V2000
    2.8776    0.8299    0.1371 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2570   -0.3893   -0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7849   -0.1716   -0.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2125    1.0659    0.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1584    1.2436    0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0106    0.1871   -0.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4036    0.3542   -0.1548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4445   -1.0546   -0.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0717   -1.2250   -0.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1605    0.8836    1.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5130   -1.0825    0.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5937   -0.8643   -1.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8665    1.8987    0.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6005    2.2104    0.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8513    0.2209    0.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1018   -1.9097   -0.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3766   -2.1971   -0.5440 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
  6  8  1  0
  8  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
  7 15  1  0
  8 16  1  0
  9 17  1  0
M  END
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PDB for #<Metabolite:0x0000560be203e1b8>

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Structure #1                                      
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
CONECT    1    3    6                                                       
CONECT    2    4    6                                                       
CONECT    3    1    7                                                       
CONECT    4    2    7                                                       
CONECT    5    6                                                            
CONECT    6    1    2    5                                                  
CONECT    7    3    4    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for #<Metabolite:0x0000560be203e1b8>

COMPND    HMDB0011724
HETATM    1  O1  UNL     1       2.878   0.830   0.137  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.257  -0.389  -0.125  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.785  -0.172  -0.128  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.212   1.066   0.101  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.158   1.244   0.093  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.011   0.187  -0.144  1.00  0.00           C  
HETATM    7  O2  UNL     1      -3.404   0.354  -0.155  1.00  0.00           O  
HETATM    8  C6  UNL     1      -1.444  -1.055  -0.374  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.072  -1.225  -0.365  1.00  0.00           C  
HETATM   10  H1  UNL     1       3.161   0.884   1.069  1.00  0.00           H  
HETATM   11  H2  UNL     1       2.513  -1.083   0.729  1.00  0.00           H  
HETATM   12  H3  UNL     1       2.594  -0.864  -1.052  1.00  0.00           H  
HETATM   13  H4  UNL     1       0.867   1.899   0.287  1.00  0.00           H  
HETATM   14  H5  UNL     1      -1.600   2.210   0.271  1.00  0.00           H  
HETATM   15  H6  UNL     1      -3.851   0.221   0.764  1.00  0.00           H  
HETATM   16  H7  UNL     1      -2.102  -1.910  -0.565  1.00  0.00           H  
HETATM   17  H8  UNL     1       0.377  -2.197  -0.544  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    8
CONECT    7   15
CONECT    8    9    9   16
CONECT    9   17
END
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SMILES for #<Metabolite:0x0000560be203e1b8>

OCC1=CC=C(O)C=C1
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INCHI for #<Metabolite:0x0000560be203e1b8>

InChI=1S/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2
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Synonyms
ValueSource
p-MethylolphenolChEBI
4-(Hydroxymethyl)phenolMeSH
4-Methylol phenolMeSH
GastrodigeninMeSH
p-Hydroxybenzyl alcoholMeSH
4-(Hydroxymethyl)phenol (acd/name 4.0)HMDB
4-HydroxybenzenemethanolHMDB
4-MethylolphenolHMDB
a-Hydroxy-P-cresolHMDB
alpha-Hydroxy-P-cresolHMDB
b4-Hydroxy-enzenemethanolHMDB
P-(Hydroxymethyl)phenolHMDB
P-Hydroxy-benzyl alcoholHMDB
4-Hydroxybenzyl alcoholChEBI
Molecular FormulaC7H8O2
Average Mass124.1372
Monoisotopic Mass124.0524295
IUPAC Name4-(hydroxymethyl)phenol
Traditional NameP-hydroxybenzyl alcohol
CAS Registry Number623-05-2
SMILES
OCC1=CC=C(O)C=C1
InChI Identifier
InChI=1S/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2
InChI KeyBVJSUAQZOZWCKN-UHFFFAOYSA-N