Showing metabocard for Benzyl alcohol (MMDBc0000227)

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Record Information
Version1.0
StatusDetected and Quantified
Creation Date2020-10-27 23:40:30 UTC
Update Date2024-09-27 17:03:56 UTC
Metabolite IDMMDBc0000227
Metabolite Identification
Common NameBenzyl alcohol
Description
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007fd5d04170f0>

  Mrv1652309272007342D          

  8  8  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 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
M  END
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3D MOL for #<Metabolite:0x00007fd5d04170f0>

HMDB0003119
     RDKit          3D
Benzyl alcohol
 16 16  0  0  0  0  0  0  0  0999 V2000
    2.7666    0.0142    0.6408 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0093   -0.1918   -0.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5522   -0.1232   -0.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1152    1.0830   -0.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4682    1.1935   -0.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2148    0.0900    0.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5458   -1.1129    0.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1957   -1.2272    0.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3765    0.7755    1.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2104    0.5990   -1.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2497   -1.2101   -0.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4519    1.9507   -0.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9958    2.1489   -0.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2714    0.1998    0.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1169   -1.9915    0.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3073   -2.1980    0.1882 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  3  1  0
  1  9  1  0
  2 10  1  0
  2 11  1  0
  4 12  1  0
  5 13  1  0
  6 14  1  0
  7 15  1  0
  8 16  1  0
M  END
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3D SDF for #<Metabolite:0x00007fd5d04170f0>

  Mrv1652309272007342D          

  8  8  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 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
M  END
> <DATABASE_ID>
MMDBc0000227

> <DATABASE_NAME>
MIME

> <SMILES>
OCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2

> <INCHI_KEY>
WVDDGKGOMKODPV-UHFFFAOYSA-N

> <FORMULA>
C7H8O

> <MOLECULAR_WEIGHT>
108.1378

> <EXACT_MASS>
108.057514878

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
11.89124151494201

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
phenylmethanol

> <ALOGPS_LOGP>
1.07

> <JCHEM_LOGP>
1.2058960486666668

> <ALOGPS_LOGS>
-0.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.019332111730257

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7903441343291844

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
32.8739

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.68e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzyl alcohol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007fd5d04170f0>

HMDB0003119
     RDKit          3D
Benzyl alcohol
 16 16  0  0  0  0  0  0  0  0999 V2000
    2.7666    0.0142    0.6408 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0093   -0.1918   -0.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5522   -0.1232   -0.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1152    1.0830   -0.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4682    1.1935   -0.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2148    0.0900    0.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5458   -1.1129    0.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1957   -1.2272    0.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3765    0.7755    1.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2104    0.5990   -1.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2497   -1.2101   -0.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4519    1.9507   -0.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9958    2.1489   -0.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2714    0.1998    0.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1169   -1.9915    0.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3073   -2.1980    0.1882 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  3  1  0
  1  9  1  0
  2 10  1  0
  2 11  1  0
  4 12  1  0
  5 13  1  0
  6 14  1  0
  7 15  1  0
  8 16  1  0
M  END
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PDB for #<Metabolite:0x00007fd5d04170f0>

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  O   UNK     0       5.084   2.832   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                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END
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3D PDB for #<Metabolite:0x00007fd5d04170f0>

COMPND    HMDB0003119
HETATM    1  O1  UNL     1       2.767   0.014   0.641  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.009  -0.192  -0.533  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.552  -0.123  -0.237  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.115   1.083  -0.312  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.468   1.194  -0.045  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.215   0.090   0.311  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.546  -1.113   0.386  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.196  -1.227   0.120  1.00  0.00           C  
HETATM    9  H1  UNL     1       2.376   0.776   1.171  1.00  0.00           H  
HETATM   10  H2  UNL     1       2.210   0.599  -1.285  1.00  0.00           H  
HETATM   11  H3  UNL     1       2.250  -1.210  -0.892  1.00  0.00           H  
HETATM   12  H4  UNL     1       0.452   1.951  -0.588  1.00  0.00           H  
HETATM   13  H5  UNL     1      -1.996   2.149  -0.105  1.00  0.00           H  
HETATM   14  H6  UNL     1      -3.271   0.200   0.515  1.00  0.00           H  
HETATM   15  H7  UNL     1      -2.117  -1.991   0.665  1.00  0.00           H  
HETATM   16  H8  UNL     1       0.307  -2.198   0.188  1.00  0.00           H  
CONECT    1    2    9
CONECT    2    3   10   11
CONECT    3    4    4    8
CONECT    4    5   12
CONECT    5    6    6   13
CONECT    6    7   14
CONECT    7    8    8   15
CONECT    8   16
END
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SMILES for #<Metabolite:0x00007fd5d04170f0>

OCC1=CC=CC=C1
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INCHI for #<Metabolite:0x00007fd5d04170f0>

InChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2
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Synonyms
Molecular FormulaC7H8O
Average Mass108.1378
Monoisotopic Mass108.057514878
IUPAC Namephenylmethanol
Traditional Namebenzyl alcohol
CAS Registry Number100-51-6
SMILES
OCC1=CC=CC=C1
InChI Identifier
InChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2
InChI KeyWVDDGKGOMKODPV-UHFFFAOYSA-N