Showing metabocard for 4-cyanobenzyl alcohol (MMDBc0055475)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-17 19:53:51 UTC
Update Date2022-08-12 20:09:23 UTC
Metabolite IDMMDBc0055475
Metabolite Identification
Common Name4-cyanobenzyl alcohol
Description4-(Hydroxymethyl)benzonitrile belongs to the class of organic compounds known as benzyl alcohols. These are organic compounds containing the phenylmethanol substructure. Based on a literature review a small amount of articles have been published on 4-(Hydroxymethyl)benzonitrile.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x0000556b6abfa060>


  Mrv1652306172221532D          

 10 10  0  0  0  0            999 V2000
    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
    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
    0.7145   -1.2375    0.0000 C   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   -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
    0.7145   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  7  1  2  0  0  0  0
  7  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  3  2  0  0  0  0
  8  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9  5  3  0  0  0  0
 10  6  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x0000556b6abfa060>

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3D SDF for #<Metabolite:0x0000556b6abfa060>

  Mrv1652306172221532D          

 10 10  0  0  0  0            999 V2000
    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
    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
    0.7145   -1.2375    0.0000 C   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   -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
    0.7145   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  7  1  2  0  0  0  0
  7  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  3  2  0  0  0  0
  8  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9  5  3  0  0  0  0
 10  6  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0055475

> <DATABASE_NAME>
MIME

> <SMILES>
OCC1=CC=C(C=C1)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C8H7NO/c9-5-7-1-3-8(6-10)4-2-7/h1-4,10H,6H2

> <INCHI_KEY>
XAASLEJRGFPHEV-UHFFFAOYSA-N

> <FORMULA>
C8H7NO

> <MOLECULAR_WEIGHT>
133.15

> <EXACT_MASS>
133.052763849

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
13.933397567095826

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(hydroxymethyl)benzonitrile

> <JCHEM_LOGP>
1.0619922370000001

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.920128977905293

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8337355850642254

> <JCHEM_POLAR_SURFACE_AREA>
44.019999999999996

> <JCHEM_REFRACTIVITY>
38.5955

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4-(hydroxymethyl)benzonitrile

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x0000556b6abfa060>
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PDB for #<Metabolite:0x0000556b6abfa060>
HEADER    PROTEIN                                 17-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JUN-22         0                                  
HETATM    1  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   3.850   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  N   UNK     0       1.334  -3.850   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0      -0.000   4.620   0.000  0.00  0.00           O+0
CONECT    1    3    7                                                       
CONECT    2    4    7                                                       
CONECT    3    1    8                                                       
CONECT    4    2    8                                                       
CONECT    5    7    9                                                       
CONECT    6    8   10                                                       
CONECT    7    1    2    5                                                  
CONECT    8    3    4    6                                                  
CONECT    9    5                                                            
CONECT   10    6                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END

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3D PDB for #<Metabolite:0x0000556b6abfa060>
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SMILES for #<Metabolite:0x0000556b6abfa060>
OCC1=CC=C(C=C1)C#N
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INCHI for #<Metabolite:0x0000556b6abfa060>
InChI=1S/C8H7NO/c9-5-7-1-3-8(6-10)4-2-7/h1-4,10H,6H2
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SynonymsNot Available
Molecular FormulaC8H7NO
Average Mass133.15
Monoisotopic Mass133.052763849
IUPAC Name4-(hydroxymethyl)benzonitrile
Traditional Name4-(hydroxymethyl)benzonitrile
CAS Registry NumberNot Available
SMILES
OCC1=CC=C(C=C1)C#N
InChI Identifier
InChI=1S/C8H7NO/c9-5-7-1-3-8(6-10)4-2-7/h1-4,10H,6H2
InChI KeyXAASLEJRGFPHEV-UHFFFAOYSA-N