Showing metabocard for Butylbenzene (MMDBc0047671)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 15:37:05 UTC
Update Date2022-09-01 01:47:37 UTC
MiMeDB IDMMDBc0047671
Metabolite Identification
Common NameButylbenzene
Description
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x000055b76ded8580>


  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:0x000055b76ded8580>

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:0x000055b76ded8580>


  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

$$$$
Download

3D-SDF for #<Metabolite:0x000055b76ded8580>

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:0x000055b76ded8580>

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:0x000055b76ded8580>

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:0x000055b76ded8580>

CCCCC1=CC=CC=C1
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INCHI for #<Metabolite:0x000055b76ded8580>

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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SynonymsNot Available
Chemical FormulaC10H14
Average Molecular Weight134.2182
Monoisotopic Molecular Weight134.109550448
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