Showing metabocard for Butylbenzene (MMDBc0047671)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 15:37:05 UTC
Update Date2024-10-09 20:40:22 UTC
Metabolite IDMMDBc0047671
Metabolite Identification
Common NameButylbenzene
DescriptionButylbenzene, also known as 1-phenylbutane, 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. Butylbenzene is possibly neutral. Butylbenzene is a potentially toxic compound. These are aromatic compounds containing a benzene substituted at one or more positions.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007fdb4cf762f8>


  Mrv1652304272019012D          

 10 10  0  0  0  0            999 V2000
   -3.3000    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  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
  7 10  1  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:0x00007fdb4cf762f8>

HMDB0059812
     RDKit          3D
Butylbenzene
 24 24  0  0  0  0  0  0  0  0999 V2000
    3.1166    0.7020    0.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8461   -0.1126    0.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3810   -0.4931   -0.9824 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1130   -1.3145   -0.9653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9764   -0.5249   -0.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7972    0.2979   -1.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7814    1.0035   -0.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9941    0.9308    0.9315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1455    0.0909    1.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1487   -0.6343    1.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9737    1.7602    0.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9716    0.2329    0.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4489    0.7540   -0.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0634   -1.0048    1.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0964    0.4782    0.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1792   -1.0869   -1.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2424    0.4196   -1.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1989   -1.4359   -2.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2408   -2.3069   -0.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6611    0.3831   -2.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4371    1.6564   -0.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7770    1.4969    1.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2760    0.0027    2.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4796   -1.2954    1.6145 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  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  6 20  1  0
  7 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
M  END
Download

3D SDF for #<Metabolite:0x00007fdb4cf762f8>


  Mrv1652304272019012D          

 10 10  0  0  0  0            999 V2000
   -3.3000    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  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
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0047671

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H14/c1-2-3-7-10-8-5-4-6-9-10/h4-6,8-9H,2-3,7H2,1H3

> <INCHI_KEY>
OCKPCBLVNKHBMX-UHFFFAOYSA-N

> <FORMULA>
C10H14

> <MOLECULAR_WEIGHT>
134.2182

> <EXACT_MASS>
134.109550448

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
17.00307217855182

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
butylbenzene

> <ALOGPS_LOGP>
4.34

> <JCHEM_LOGP>
3.820373200333333

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
44.90220000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.65e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-butylbenzene

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007fdb4cf762f8>

HMDB0059812
     RDKit          3D
Butylbenzene
 24 24  0  0  0  0  0  0  0  0999 V2000
    3.1166    0.7020    0.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8461   -0.1126    0.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3810   -0.4931   -0.9824 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1130   -1.3145   -0.9653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9764   -0.5249   -0.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7972    0.2979   -1.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7814    1.0035   -0.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9941    0.9308    0.9315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1455    0.0909    1.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1487   -0.6343    1.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9737    1.7602    0.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9716    0.2329    0.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4489    0.7540   -0.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0634   -1.0048    1.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0964    0.4782    0.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1792   -1.0869   -1.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2424    0.4196   -1.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1989   -1.4359   -2.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2408   -2.3069   -0.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6611    0.3831   -2.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4371    1.6564   -0.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7770    1.4969    1.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2760    0.0027    2.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4796   -1.2954    1.6145 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  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  6 20  1  0
  7 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
M  END
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PDB for #<Metabolite:0x00007fdb4cf762f8>

HEADER    PROTEIN                                 27-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-APR-20         0                                  
HETATM    1  C   UNK     0      -6.160   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.390   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.850   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.770   1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.080   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.540   0.000   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    7                                                       
CONECT    4    5    6                                                       
CONECT    5    4    8                                                       
CONECT    6    4    9                                                       
CONECT    7    3   10                                                       
CONECT    8    5   10                                                       
CONECT    9    6   10                                                       
CONECT   10    7    8    9                                                  
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for #<Metabolite:0x00007fdb4cf762f8>

COMPND    HMDB0059812
HETATM    1  C1  UNL     1       3.117   0.702   0.233  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.846  -0.113   0.397  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.381  -0.493  -0.982  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.113  -1.314  -0.965  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.976  -0.525  -0.313  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.797   0.298  -1.057  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.781   1.003  -0.426  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.994   0.931   0.932  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.146   0.091   1.643  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.149  -0.634   1.060  1.00  0.00           C  
HETATM   11  H1  UNL     1       2.974   1.760   0.554  1.00  0.00           H  
HETATM   12  H2  UNL     1       3.972   0.233   0.787  1.00  0.00           H  
HETATM   13  H3  UNL     1       3.449   0.754  -0.825  1.00  0.00           H  
HETATM   14  H4  UNL     1       2.063  -1.005   1.031  1.00  0.00           H  
HETATM   15  H5  UNL     1       1.096   0.478   0.957  1.00  0.00           H  
HETATM   16  H6  UNL     1       2.179  -1.087  -1.459  1.00  0.00           H  
HETATM   17  H7  UNL     1       1.242   0.420  -1.568  1.00  0.00           H  
HETATM   18  H8  UNL     1      -0.199  -1.436  -2.028  1.00  0.00           H  
HETATM   19  H9  UNL     1       0.241  -2.307  -0.549  1.00  0.00           H  
HETATM   20  H10 UNL     1      -1.661   0.383  -2.136  1.00  0.00           H  
HETATM   21  H11 UNL     1      -3.437   1.656  -0.997  1.00  0.00           H  
HETATM   22  H12 UNL     1      -3.777   1.497   1.407  1.00  0.00           H  
HETATM   23  H13 UNL     1      -2.276   0.003   2.712  1.00  0.00           H  
HETATM   24  H14 UNL     1      -0.480  -1.295   1.615  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3   14   15
CONECT    3    4   16   17
CONECT    4    5   18   19
CONECT    5    6    6   10
CONECT    6    7   20
CONECT    7    8    8   21
CONECT    8    9   22
CONECT    9   10   10   23
CONECT   10   24
END
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SMILES for #<Metabolite:0x00007fdb4cf762f8>

CCCCC1=CC=CC=C1
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INCHI for #<Metabolite:0x00007fdb4cf762f8>

InChI=1S/C10H14/c1-2-3-7-10-8-5-4-6-9-10/h4-6,8-9H,2-3,7H2,1H3
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Synonyms
ValueSource
1-ButylbenzeneChEBI
1-PhenylbutaneChEBI
N-BUTYLBENZENEChEBI
Molecular FormulaC10H14
Average Mass134.2182
Monoisotopic Mass134.109550448
IUPAC Namebutylbenzene
Traditional NameN-butylbenzene
CAS Registry NumberNot Available
SMILES
CCCCC1=CC=CC=C1
InChI Identifier
InChI=1S/C10H14/c1-2-3-7-10-8-5-4-6-9-10/h4-6,8-9H,2-3,7H2,1H3
InChI KeyOCKPCBLVNKHBMX-UHFFFAOYSA-N