Showing metabocard for 2-(Hydroxymethyl)phenol (MMDBc0049985)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-04-29 22:47:37 UTC
Update Date2024-10-07 05:13:25 UTC
Metabolite IDMMDBc0049985
Metabolite Identification
Common Name2-(Hydroxymethyl)phenol
Description2-Hydroxybenzyl alcohol (CAS Number 90-01-7) is a stable light brown crystalline powder.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f921c019518>

2-Hydroxybenzyl alcohol
  Mrv0541 01091312042D          

  9  9  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   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
    0.7145   -0.4125    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  3  9  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f921c019518>

HMDB0059709
     RDKit          3D
2-Hydroxybenzyl alcohol
 17 17  0  0  0  0  0  0  0  0999 V2000
    2.5488    0.5535    0.4438 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9296   -0.2946   -0.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4535   -0.2806   -0.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2926   -1.4278   -0.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6745   -1.3606    0.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2752   -0.1186    0.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5494    1.0351    0.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2025    0.9267   -0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5964    2.0592   -0.2039 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2714    0.1335    0.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3457   -1.3261   -0.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1805   -0.0840   -1.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1695   -2.4186   -0.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2772   -2.2868    0.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3471   -0.0979    0.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9832    2.0234    0.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1062    2.9643   -0.0943 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  2  0
  8  9  1  0
  8  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
  7 16  1  0
  9 17  1  0
M  END
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3D SDF for #<Metabolite:0x00007f921c019518>

2-Hydroxybenzyl alcohol
  Mrv0541 01091312042D          

  9  9  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   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
    0.7145   -0.4125    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  3  9  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0049985

> <DATABASE_NAME>
MIME

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

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

> <INCHI_KEY>
CQRYARSYNCAZFO-UHFFFAOYSA-N

> <FORMULA>
C7H8O2

> <MOLECULAR_WEIGHT>
124.1372

> <EXACT_MASS>
124.0524295

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
12.727707853675977

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(hydroxymethyl)phenol

> <ALOGPS_LOGP>
0.40

> <JCHEM_LOGP>
0.9023307269999997

> <ALOGPS_LOGS>
-0.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.107805100271282

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.92081391652063

> <JCHEM_PKA_STRONGEST_BASIC>
-2.921396336543979

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
34.8548

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.77e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
saligenin

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for #<Metabolite:0x00007f921c019518>

HMDB0059709
     RDKit          3D
2-Hydroxybenzyl alcohol
 17 17  0  0  0  0  0  0  0  0999 V2000
    2.5488    0.5535    0.4438 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9296   -0.2946   -0.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4535   -0.2806   -0.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2926   -1.4278   -0.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6745   -1.3606    0.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2752   -0.1186    0.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5494    1.0351    0.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2025    0.9267   -0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5964    2.0592   -0.2039 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2714    0.1335    0.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3457   -1.3261   -0.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1805   -0.0840   -1.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1695   -2.4186   -0.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2772   -2.2868    0.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3471   -0.0979    0.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9832    2.0234    0.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1062    2.9643   -0.0943 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  2  0
  8  9  1  0
  8  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
  7 16  1  0
  9 17  1  0
M  END
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PDB for #<Metabolite:0x00007f921c019518>

HEADER    PROTEIN                                 09-JAN-13   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 2-Hydroxybenzyl alcohol                           
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-JAN-13         0                                  
HETATM    1  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.667   0.000   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       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    3                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for #<Metabolite:0x00007f921c019518>

COMPND    HMDB0059709
HETATM    1  O1  UNL     1       2.549   0.554   0.444  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.930  -0.295  -0.496  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.453  -0.281  -0.185  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.293  -1.428  -0.062  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.674  -1.361   0.173  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.275  -0.119   0.274  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.549   1.035   0.153  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.202   0.927  -0.072  1.00  0.00           C  
HETATM    9  O2  UNL     1       0.596   2.059  -0.204  1.00  0.00           O  
HETATM   10  H1  UNL     1       3.271   0.133   0.956  1.00  0.00           H  
HETATM   11  H2  UNL     1       2.346  -1.326  -0.179  1.00  0.00           H  
HETATM   12  H3  UNL     1       2.180  -0.084  -1.513  1.00  0.00           H  
HETATM   13  H4  UNL     1       0.170  -2.419  -0.141  1.00  0.00           H  
HETATM   14  H5  UNL     1      -2.277  -2.287   0.257  1.00  0.00           H  
HETATM   15  H6  UNL     1      -3.347  -0.098   0.442  1.00  0.00           H  
HETATM   16  H7  UNL     1      -1.983   2.023   0.248  1.00  0.00           H  
HETATM   17  H8  UNL     1       0.106   2.964  -0.094  1.00  0.00           H  
CONECT    1    2   10
CONECT    2    3   11   12
CONECT    3    4    4    8
CONECT    4    5   13
CONECT    5    6    6   14
CONECT    6    7   15
CONECT    7    8    8   16
CONECT    8    9
CONECT    9   17
END
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SMILES for #<Metabolite:0x00007f921c019518>

OCC1=C(O)C=CC=C1
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INCHI for #<Metabolite:0x00007f921c019518>

InChI=1S/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H2
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Synonyms
ValueSource
2-(Hydroxymethyl)phenolChEBI
SaligeninChEBI
2-MonomethylolphenolHMDB
O-Hydroxybenzyl alcoholHMDB
Salicyl alcohol, monosodium saltHMDB
Salicyl alcohol, disodium saltHMDB
2-Methylol phenolHMDB
Salicyl alcohol, (ar)-isomerHMDB
2-Hydroxybenzyl alcoholChEBI
Salicyl alcoholMeSH
Molecular FormulaC7H8O2
Average Mass124.1372
Monoisotopic Mass124.0524295
IUPAC Name2-(hydroxymethyl)phenol
Traditional Namesaligenin
CAS Registry NumberNot Available
SMILES
OCC1=C(O)C=CC=C1
InChI Identifier
InChI=1S/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H2
InChI KeyCQRYARSYNCAZFO-UHFFFAOYSA-N