Showing metabocard for Ethylbenzene (MMDBc0048007)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-04-19 21:49:33 UTC
Update Date2024-10-07 04:02:56 UTC
Metabolite IDMMDBc0048007
Metabolite Identification
Common NameEthylbenzene
DescriptionEthylbenzene belongs to the family of Substituted Benzenes. These are aromatic compounds containing a benzene substituted at one or more positions.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f920ec5c9f0>


  Mrv1652308271918092D          

  8  8  0  0  0  0            999 V2000
    0.5804    1.9296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1338    1.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1338    0.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5804    0.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2948    0.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2948    1.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0093    1.9296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7239    1.5171    0.0000 C   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:0x00007f920ec5c9f0>

HMDB0059905
     RDKit          3D
Ethylbenzene
 18 18  0  0  0  0  0  0  0  0999 V2000
   -2.4304    0.5406   -0.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5996   -0.3664    0.6076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1654   -0.2624    0.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5927    0.7032    0.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9514    0.8500    0.6273 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5790    0.0432   -0.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8035   -0.9082   -0.9332 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4527   -1.0717   -0.6675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9287    1.5513   -0.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4514    0.6379    0.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4453    0.1286   -1.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9128   -1.4217    0.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8171   -0.0997    1.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1123    1.3419    1.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5277    1.6135    1.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6224    0.1153   -0.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2488   -1.5710   -1.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1398   -1.8245   -1.1728 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
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  4 14  1  0
  5 15  1  0
  6 16  1  0
  7 17  1  0
  8 18  1  0
M  END
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3D SDF for #<Metabolite:0x00007f920ec5c9f0>


  Mrv1652308271918092D          

  8  8  0  0  0  0            999 V2000
    0.5804    1.9296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1338    1.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1338    0.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5804    0.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2948    0.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2948    1.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0093    1.9296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7239    1.5171    0.0000 C   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>
MMDBc0048007

> <DATABASE_NAME>
MIME

> <SMILES>
CCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3

> <INCHI_KEY>
YNQLUTRBYVCPMQ-UHFFFAOYSA-N

> <FORMULA>
C8H10

> <MOLECULAR_WEIGHT>
106.165

> <EXACT_MASS>
106.07825032

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
12.893916150339038

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethylbenzene

> <ALOGPS_LOGP>
3.27

> <JCHEM_LOGP>
2.931235870333333

> <ALOGPS_LOGS>
-2.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
35.7002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethylbenzene

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007f920ec5c9f0>

HMDB0059905
     RDKit          3D
Ethylbenzene
 18 18  0  0  0  0  0  0  0  0999 V2000
   -2.4304    0.5406   -0.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5996   -0.3664    0.6076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1654   -0.2624    0.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5927    0.7032    0.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9514    0.8500    0.6273 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5790    0.0432   -0.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8035   -0.9082   -0.9332 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4527   -1.0717   -0.6675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9287    1.5513   -0.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4514    0.6379    0.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4453    0.1286   -1.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9128   -1.4217    0.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8171   -0.0997    1.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1123    1.3419    1.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5277    1.6135    1.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6224    0.1153   -0.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2488   -1.5710   -1.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1398   -1.8245   -1.1728 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
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  4 14  1  0
  5 15  1  0
  6 16  1  0
  7 17  1  0
  8 18  1  0
M  END
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PDB for #<Metabolite:0x00007f920ec5c9f0>

HEADER    PROTEIN                                 27-AUG-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-AUG-19         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   1.292   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.083   0.522   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.417   1.292   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       3.751   3.602   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.085   2.832   0.000  0.00  0.00           C+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:0x00007f920ec5c9f0>

COMPND    HMDB0059905
HETATM    1  C1  UNL     1      -2.430   0.541  -0.302  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.600  -0.366   0.608  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.165  -0.262   0.262  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.593   0.703   0.911  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.951   0.850   0.627  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.579   0.043  -0.303  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.804  -0.908  -0.933  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.453  -1.072  -0.667  1.00  0.00           C  
HETATM    9  H1  UNL     1      -1.929   1.551  -0.345  1.00  0.00           H  
HETATM   10  H2  UNL     1      -3.451   0.638   0.071  1.00  0.00           H  
HETATM   11  H3  UNL     1      -2.445   0.129  -1.333  1.00  0.00           H  
HETATM   12  H4  UNL     1      -1.913  -1.422   0.364  1.00  0.00           H  
HETATM   13  H5  UNL     1      -1.817  -0.100   1.657  1.00  0.00           H  
HETATM   14  H6  UNL     1       0.112   1.342   1.642  1.00  0.00           H  
HETATM   15  H7  UNL     1       2.528   1.614   1.148  1.00  0.00           H  
HETATM   16  H8  UNL     1       3.622   0.115  -0.557  1.00  0.00           H  
HETATM   17  H9  UNL     1       2.249  -1.571  -1.676  1.00  0.00           H  
HETATM   18  H10 UNL     1      -0.140  -1.824  -1.173  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3   12   13
CONECT    3    4    4    8
CONECT    4    5   14
CONECT    5    6    6   15
CONECT    6    7   16
CONECT    7    8    8   17
CONECT    8   18
END
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SMILES for #<Metabolite:0x00007f920ec5c9f0>

CCC1=CC=CC=C1
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INCHI for #<Metabolite:0x00007f920ec5c9f0>

InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3
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Synonyms
ValueSource
alpha-MethyltolueneChEBI
AethylbenzolChEBI
EthylbenzolChEBI
EthylenzeneChEBI
PhenylethaneChEBI
a-MethyltolueneGenerator
Α-methyltolueneGenerator
1-EthylbenzeneHMDB
EBHMDB
EthylbenzeneHMDB
Molecular FormulaC8H10
Average Mass106.165
Monoisotopic Mass106.07825032
IUPAC Nameethylbenzene
Traditional Nameethylbenzene
CAS Registry NumberNot Available
SMILES
CCC1=CC=CC=C1
InChI Identifier
InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3
InChI KeyYNQLUTRBYVCPMQ-UHFFFAOYSA-N