Showing metabocard for 2-Phenylethanol (MMDBc0051438)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-05-16 20:24:19 UTC
Update Date2022-09-01 02:18:32 UTC
Metabolite IDMMDBc0051438
Metabolite Identification
Common Name2-Phenylethanol
Description2-Phenylethanol, also known as benzeneethanol or benzyl carbinol, belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. 2-Phenylethanol exists in all living species, ranging from bacteria to humans. 2-Phenylethanol is a bitter, floral, and honey tasting compound. 2-Phenylethanol is found, on average, in the highest concentration within a few different foods, such as red wines, black walnuts, and white wines and in a lower concentration in grape wines, sweet basils, and peppermints. 2-Phenylethanol has also been detected, but not quantified, in several different foods, such as asparagus, allspices, fruits, horned melons, and lemons. 2-Phenylethanol, with regard to humans, has been found to be associated with several diseases such as ulcerative colitis, pervasive developmental disorder not otherwise specified, and autism. 2-phenylethanol has also been linked to the inborn metabolic disorder celiac disease. A primary alcohol that is ethanol substituted by a phenyl group at position 2.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f1240dc2068>


  Mrv1652309272007412D          

  9  9  0  0  0  0            999 V2000
    0.5801    1.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1340    1.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1340    0.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5801    0.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2946    0.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2946    1.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0092    1.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7235    1.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4378    1.9294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  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:0x00007f1240dc2068>

HMDB0033944
     RDKit          3D
2-Phenylethanol
 19 19  0  0  0  0  0  0  0  0999 V2000
   -2.0078    1.2432    0.9399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3254    0.0917    0.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4447    0.0094   -1.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0338   -0.0370   -0.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7186    1.0928   -0.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0302    0.9829    0.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6146   -0.2355    0.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8515   -1.3644    0.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5488   -1.2604   -0.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9272    1.0372    1.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4123    0.1250   -0.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0815   -0.7741    0.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6825   -0.9425   -1.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6031    0.8806   -1.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2585    2.0478   -0.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5991    1.8693    0.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6360   -0.2988    0.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3056   -2.3237    0.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0449   -2.1436   -0.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  3 13  1  0
  3 14  1  0
  5 15  1  0
  6 16  1  0
  7 17  1  0
  8 18  1  0
  9 19  1  0
M  END
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3D SDF for #<Metabolite:0x00007f1240dc2068>


  Mrv1652309272007412D          

  9  9  0  0  0  0            999 V2000
    0.5801    1.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1340    1.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1340    0.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5801    0.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2946    0.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2946    1.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0092    1.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7235    1.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4378    1.9294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0051438

> <DATABASE_NAME>
MIME

> <SMILES>
OCCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2

> <INCHI_KEY>
WRMNZCZEMHIOCP-UHFFFAOYSA-N

> <FORMULA>
C8H10O

> <MOLECULAR_WEIGHT>
122.1644

> <EXACT_MASS>
122.073164942

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
13.867704086240545

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-phenylethan-1-ol

> <ALOGPS_LOGP>
1.51

> <JCHEM_LOGP>
1.4945572536666667

> <ALOGPS_LOGS>
-1.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.88195457126324

> <JCHEM_PKA_STRONGEST_BASIC>
-2.4130330705294574

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
37.6289

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phenylethanol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007f1240dc2068>

HMDB0033944
     RDKit          3D
2-Phenylethanol
 19 19  0  0  0  0  0  0  0  0999 V2000
   -2.0078    1.2432    0.9399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3254    0.0917    0.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4447    0.0094   -1.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0338   -0.0370   -0.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7186    1.0928   -0.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0302    0.9829    0.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6146   -0.2355    0.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8515   -1.3644    0.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5488   -1.2604   -0.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9272    1.0372    1.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4123    0.1250   -0.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0815   -0.7741    0.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6825   -0.9425   -1.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6031    0.8806   -1.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2585    2.0478   -0.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5991    1.8693    0.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6360   -0.2988    0.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3056   -2.3237    0.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0449   -2.1436   -0.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  3 13  1  0
  3 14  1  0
  5 15  1  0
  6 16  1  0
  7 17  1  0
  8 18  1  0
  9 19  1  0
M  END
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PDB for #<Metabolite:0x00007f1240dc2068>

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  C   UNK     0       1.083   3.602   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.250   2.832   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.250   1.291   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.083   0.521   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.417   1.291   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.417   2.832   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.750   3.602   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.084   2.832   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       6.417   3.602   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    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:0x00007f1240dc2068>

COMPND    HMDB0033944
HETATM    1  O1  UNL     1      -2.008   1.243   0.940  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.325   0.092   0.222  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.445   0.009  -1.009  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.034  -0.037  -0.512  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.719   1.093  -0.306  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.030   0.983   0.160  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.615  -0.235   0.426  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.851  -1.364   0.216  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.549  -1.260  -0.246  1.00  0.00           C  
HETATM   10  H1  UNL     1      -1.927   1.037   1.896  1.00  0.00           H  
HETATM   11  H2  UNL     1      -3.412   0.125  -0.051  1.00  0.00           H  
HETATM   12  H3  UNL     1      -2.081  -0.774   0.849  1.00  0.00           H  
HETATM   13  H4  UNL     1      -1.683  -0.943  -1.512  1.00  0.00           H  
HETATM   14  H5  UNL     1      -1.603   0.881  -1.672  1.00  0.00           H  
HETATM   15  H6  UNL     1       0.259   2.048  -0.515  1.00  0.00           H  
HETATM   16  H7  UNL     1       2.599   1.869   0.314  1.00  0.00           H  
HETATM   17  H8  UNL     1       3.636  -0.299   0.787  1.00  0.00           H  
HETATM   18  H9  UNL     1       2.306  -2.324   0.423  1.00  0.00           H  
HETATM   19  H10 UNL     1      -0.045  -2.144  -0.410  1.00  0.00           H  
CONECT    1    2   10
CONECT    2    3   11   12
CONECT    3    4   13   14
CONECT    4    5    5    9
CONECT    5    6   15
CONECT    6    7    7   16
CONECT    7    8   17
CONECT    8    9    9   18
CONECT    9   19
END
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SMILES for #<Metabolite:0x00007f1240dc2068>

OCCC1=CC=CC=C1
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INCHI for #<Metabolite:0x00007f1240dc2068>

InChI=1S/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2
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Synonyms
ValueSource
2-HydroxyethylbenzeneChEBI
2-PEAChEBI
2-PHENYL-ethanolChEBI
BenzeneethanolChEBI
BenzylmethanolChEBI
beta-PEAChEBI
beta-Phenethyl alcoholChEBI
beta-PhenylethanolChEBI
beta-Phenylethyl alcoholChEBI
Phenethyl alcoholChEBI
Phenylethyl alcoholChEBI
b-PEAGenerator
Β-peaGenerator
b-Phenethyl alcoholGenerator
Β-phenethyl alcoholGenerator
b-PhenylethanolGenerator
Β-phenylethanolGenerator
b-Phenylethyl alcoholGenerator
Β-phenylethyl alcoholGenerator
1-Phenyl-2-ethanolHMDB
2-PhenethanolHMDB
2-Phenethyl alcoholHMDB
2-PhenyIethanolHMDB
2-Phenylethyl alcoholHMDB
b-HydroxyethylbenzeneHMDB
Benzeneethanol, 9ciHMDB
BenzenethanolHMDB
Benzyl carbinolHMDB, MeSH
Benzyl ethyl alcoholHMDB
Benzyl-methanolHMDB
BenzylcarbinolHMDB
beta -HydroxyethylbenzeneHMDB
FEMA 2858HMDB
HydroxyethylbenzeneHMDB
PhenethanolHMDB
Phenethyl alcohol, 8ci, banHMDB
Phenyl ethyl alcoholHMDB
Phenyl-ethanolHMDB
PhenylethanolHMDB, MeSH
Phenylethyl alcohol, usanHMDB
Alcohol, phenylethylMeSH, HMDB
Alcohol, phenethylMeSH, HMDB
beta PhenylethanolMeSH, HMDB
2 PhenylethanolMeSH, HMDB
Carbinol, benzylMeSH, HMDB
Molecular FormulaC8H10O
Average Mass122.1644
Monoisotopic Mass122.073164942
IUPAC Name2-phenylethan-1-ol
Traditional Namephenylethanol
CAS Registry NumberNot Available
SMILES
OCCC1=CC=CC=C1
InChI Identifier
InChI=1S/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2
InChI KeyWRMNZCZEMHIOCP-UHFFFAOYSA-N