Showing metabocard for 1-(4-hydroxyphenyl)ethanol (MMDBc0033443)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:48:50 UTC
Update Date2022-08-31 22:36:08 UTC
Metabolite IDMMDBc0033443
Metabolite Identification
Common Name1-(4-hydroxyphenyl)ethanol
Description
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007feca5384278>

102803
  Mrv0541 02241223112D          

 10 10  0  0  1  0            999 V2000
    3.0790    1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.9841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007feca5384278>

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3D SDF for #<Metabolite:0x00007feca5384278>
102803
  Mrv0541 02241223112D          

 10 10  0  0  1  0            999 V2000
    3.0790    1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.9841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033443

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H10O2/c1-6(9)7-2-4-8(10)5-3-7/h2-6,9-10H,1H3

> <INCHI_KEY>
PMRFBLQVGJNGLU-UHFFFAOYSA-N

> <FORMULA>
C8H10O2

> <MOLECULAR_WEIGHT>
138.1638

> <EXACT_MASS>
138.068079564

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
14.749223654064195

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(1-hydroxyethyl)phenol

> <ALOGPS_LOGP>
1.02

> <JCHEM_LOGP>
1.318905751666667

> <ALOGPS_LOGS>
-0.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.968135872857296

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.472929749891833

> <JCHEM_PKA_STRONGEST_BASIC>
-2.878863404007853

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
39.27360000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.26e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(4'-hydroxyphenyl)ethanol

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007feca5384278>
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PDB for #<Metabolite:0x00007feca5384278>
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 102803                                            
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       5.747   3.226   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       4.414  -3.704   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.414   2.456   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.414   0.916   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.747   0.146   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.080   0.146   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.080   3.226   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.747  -1.394   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.080  -1.394   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.414  -2.164   0.000  0.00  0.00           C+0
CONECT    1    3                                                            
CONECT    2   10                                                            
CONECT    3    1    4    7                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4    8                                                       
CONECT    6    4    9                                                       
CONECT    7    3                                                            
CONECT    8    5   10                                                       
CONECT    9    6   10                                                       
CONECT   10    2    8    9                                                  
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END

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3D PDB for #<Metabolite:0x00007feca5384278>
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SMILES for #<Metabolite:0x00007feca5384278>
CC(O)C1=CC=C(O)C=C1
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INCHI for #<Metabolite:0x00007feca5384278>
InChI=1S/C8H10O2/c1-6(9)7-2-4-8(10)5-3-7/h2-6,9-10H,1H3
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Synonyms
ValueSource
1-(4'-Hydroxyphenyl)ethanolChEBI
4-Hydroxy-alpha-methyl-benzenemethanolChEBI
4-Hydroxy-alpha-methylbenzyl alcoholChEBI
4-(1-Hydroxyethyl)phenolKegg
4-Hydroxy-a-methyl-benzenemethanolGenerator
4-Hydroxy-α-methyl-benzenemethanolGenerator
4-Hydroxy-a-methylbenzyl alcoholGenerator
4-Hydroxy-α-methylbenzyl alcoholGenerator
Molecular FormulaC8H10O2
Average Mass138.1638
Monoisotopic Mass138.068079564
IUPAC Name4-(1-hydroxyethyl)phenol
Traditional Name1-(4'-hydroxyphenyl)ethanol
CAS Registry NumberNot Available
SMILES
CC(O)C1=CC=C(O)C=C1
InChI Identifier
InChI=1S/C8H10O2/c1-6(9)7-2-4-8(10)5-3-7/h2-6,9-10H,1H3
InChI KeyPMRFBLQVGJNGLU-UHFFFAOYSA-N