Showing metabocard for Propylbenzene (MMDBc0047748)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 15:40:50 UTC
Update Date2022-09-01 01:47:57 UTC
Metabolite IDMMDBc0047748
Metabolite Identification
Common NamePropylbenzene
DescriptionPropylbenzene, also known as 1-phenylpropane or isocumene, belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. Propylbenzene is possibly neutral. These are aromatic compounds containing a benzene substituted at one or more positions.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007feccaa78028>


  Mrv1652309272007392D          

  9  9  0  0  0  0            999 V2000
    0.5802    1.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1339    1.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1339    0.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5802    0.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2947    0.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2947    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    1.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4377    1.9295    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
  8  9  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007feccaa78028>

HMDB0059877
     RDKit          3D
Propylbenzene
 21 21  0  0  0  0  0  0  0  0999 V2000
    3.2332    0.1234    0.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7463    0.1800    0.5075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9515   -0.2267   -0.7318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4834   -0.1452   -0.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0969   -1.2584    0.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4375   -1.1697    0.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1282    0.0225    0.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5173    1.1318   -0.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1652    1.0345   -0.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7456    1.0476    0.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4503    0.0569   -0.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7002   -0.7228    0.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4335   -0.4553    1.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5056    1.2278    0.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1487    0.5249   -1.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2454   -1.2279   -1.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5238   -2.1643    0.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9634   -2.0139    0.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1832    0.0722    0.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0328    2.0763   -0.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6288    1.8866   -1.0050 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  5 17  1  0
  6 18  1  0
  7 19  1  0
  8 20  1  0
  9 21  1  0
M  END
Download

3D SDF for #<Metabolite:0x00007feccaa78028>


  Mrv1652309272007392D          

  9  9  0  0  0  0            999 V2000
    0.5802    1.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1339    1.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1339    0.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5802    0.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2947    0.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2947    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    1.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4377    1.9295    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
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0047748

> <DATABASE_NAME>
MIME

> <SMILES>
CCCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H12/c1-2-6-9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3

> <INCHI_KEY>
ODLMAHJVESYWTB-UHFFFAOYSA-N

> <FORMULA>
C9H12

> <MOLECULAR_WEIGHT>
120.1916

> <EXACT_MASS>
120.093900384

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
14.971669539084042

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
propylbenzene

> <ALOGPS_LOGP>
3.86

> <JCHEM_LOGP>
3.3758045353333332

> <ALOGPS_LOGS>
-3.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
40.3012

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
propylbenzene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for #<Metabolite:0x00007feccaa78028>

HMDB0059877
     RDKit          3D
Propylbenzene
 21 21  0  0  0  0  0  0  0  0999 V2000
    3.2332    0.1234    0.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7463    0.1800    0.5075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9515   -0.2267   -0.7318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4834   -0.1452   -0.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0969   -1.2584    0.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4375   -1.1697    0.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1282    0.0225    0.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5173    1.1318   -0.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1652    1.0345   -0.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7456    1.0476    0.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4503    0.0569   -0.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7002   -0.7228    0.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4335   -0.4553    1.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5056    1.2278    0.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1487    0.5249   -1.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2454   -1.2279   -1.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5238   -2.1643    0.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9634   -2.0139    0.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1832    0.0722    0.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0328    2.0763   -0.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6288    1.8866   -1.0050 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  5 17  1  0
  6 18  1  0
  7 19  1  0
  8 20  1  0
  9 21  1  0
M  END
Download

PDB for #<Metabolite:0x00007feccaa78028>

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   1.292   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       3.750   3.602   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.084   2.832   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.417   3.602   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    9                                                       
CONECT    9    8                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
Download

3D PDB for #<Metabolite:0x00007feccaa78028>

COMPND    HMDB0059877
HETATM    1  C1  UNL     1       3.233   0.123   0.242  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.746   0.180   0.507  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.952  -0.227  -0.732  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.483  -0.145  -0.390  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.097  -1.258   0.124  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.438  -1.170   0.439  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.128   0.022   0.233  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.517   1.132  -0.279  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.165   1.034  -0.594  1.00  0.00           C  
HETATM   10  H1  UNL     1       3.746   1.048   0.606  1.00  0.00           H  
HETATM   11  H2  UNL     1       3.450   0.057  -0.849  1.00  0.00           H  
HETATM   12  H3  UNL     1       3.700  -0.723   0.806  1.00  0.00           H  
HETATM   13  H4  UNL     1       1.434  -0.455   1.350  1.00  0.00           H  
HETATM   14  H5  UNL     1       1.506   1.228   0.777  1.00  0.00           H  
HETATM   15  H6  UNL     1       1.149   0.525  -1.533  1.00  0.00           H  
HETATM   16  H7  UNL     1       1.245  -1.228  -1.085  1.00  0.00           H  
HETATM   17  H8  UNL     1      -0.524  -2.164   0.268  1.00  0.00           H  
HETATM   18  H9  UNL     1      -2.963  -2.014   0.844  1.00  0.00           H  
HETATM   19  H10 UNL     1      -4.183   0.072   0.487  1.00  0.00           H  
HETATM   20  H11 UNL     1      -3.033   2.076  -0.450  1.00  0.00           H  
HETATM   21  H12 UNL     1      -0.629   1.887  -1.005  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3   13   14
CONECT    3    4   15   16
CONECT    4    5    5    9
CONECT    5    6   17
CONECT    6    7    7   18
CONECT    7    8   19
CONECT    8    9    9   20
CONECT    9   21
END
Download

SMILES for #<Metabolite:0x00007feccaa78028>

CCCC1=CC=CC=C1
Download

INCHI for #<Metabolite:0x00007feccaa78028>

InChI=1S/C9H12/c1-2-6-9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3
Download
Synonyms
ValueSource
1-PhenylpropaneChEBI
1-PropylbenzeneChEBI
IsocumeneChEBI
N-PropylbenzeneChEBI
PhenylpropaneChEBI
N-Propylbenzene ion (1+)HMDB
Molecular FormulaC9H12
Average Mass120.1916
Monoisotopic Mass120.093900384
IUPAC Namepropylbenzene
Traditional Namepropylbenzene
CAS Registry NumberNot Available
SMILES
CCCC1=CC=CC=C1
InChI Identifier
InChI=1S/C9H12/c1-2-6-9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3
InChI KeyODLMAHJVESYWTB-UHFFFAOYSA-N