Showing metabocard for alpha-Methylstyrene (MMDBc0047762)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 15:41:27 UTC
Update Date2024-09-29 09:10:41 UTC
Metabolite IDMMDBc0047762
Metabolite Identification
Common Namealpha-Methylstyrene
Descriptionalpha-Methylstyrene, also known as 2-phenylpropene or α-methylstyrene, belongs to the class of organic compounds known as phenylpropenes. Phenylpropenes are compounds containing a phenylpropene moiety, which consists of a propene substituent bound to a phenyl group. alpha-Methylstyrene is possibly neutral. These are compounds containing a phenylpropene moeity, which consists of a propene substituent bound to a phenyl group.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00005645ca06d798>

 
  Mrv1652305271900022D          
 
  9  9  0  0  0  0            999 V2000
   16.2938  -10.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2938  -11.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0083  -11.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7228  -11.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7228  -10.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0083   -9.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0083   -8.9514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2839   -8.5331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7128   -8.5446    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
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00005645ca06d798>

HMDB0059899
     RDKit          3D
alpha-Methylstyrene
 19 19  0  0  0  0  0  0  0  0999 V2000
    1.8813    1.5425    0.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2906    0.6525   -0.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9584    0.2143   -1.4961 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0150    0.0918    0.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5775   -0.8549   -0.7159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8051   -1.4368   -0.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4722   -1.0793    0.7046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9221   -0.1555    1.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6894    0.4214    1.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4196    1.8791    1.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8456    1.9299    0.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9592    0.6999   -1.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3668    0.5063   -2.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1624   -0.8764   -1.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0597   -1.1428   -1.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2268   -2.1674   -1.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4133   -1.5146    0.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4152    0.1522    2.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3177    1.1379    1.9498 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  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
  3 12  1  0
  3 13  1  0
  3 14  1  0
  5 15  1  0
  6 16  1  0
  7 17  1  0
  8 18  1  0
  9 19  1  0
M  END
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3D SDF for #<Metabolite:0x00005645ca06d798>

 
  Mrv1652305271900022D          
 
  9  9  0  0  0  0            999 V2000
   16.2938  -10.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2938  -11.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0083  -11.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7228  -11.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7228  -10.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0083   -9.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0083   -8.9514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2839   -8.5331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7128   -8.5446    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
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0047762

> <DATABASE_NAME>
MIME

> <SMILES>
CC(=C)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H10/c1-8(2)9-6-4-3-5-7-9/h3-7H,1H2,2H3

> <INCHI_KEY>
XYLMUPLGERFSHI-UHFFFAOYSA-N

> <FORMULA>
C9H10

> <MOLECULAR_WEIGHT>
118.1757

> <EXACT_MASS>
118.07825032

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
14.16928921530793

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(prop-1-en-2-yl)benzene

> <ALOGPS_LOGP>
3.31

> <JCHEM_LOGP>
3.009342489

> <ALOGPS_LOGS>
-2.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
40.026300000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.68e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α-methylstyrol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00005645ca06d798>

HMDB0059899
     RDKit          3D
alpha-Methylstyrene
 19 19  0  0  0  0  0  0  0  0999 V2000
    1.8813    1.5425    0.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2906    0.6525   -0.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9584    0.2143   -1.4961 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0150    0.0918    0.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5775   -0.8549   -0.7159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8051   -1.4368   -0.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4722   -1.0793    0.7046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9221   -0.1555    1.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6894    0.4214    1.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4196    1.8791    1.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8456    1.9299    0.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9592    0.6999   -1.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3668    0.5063   -2.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1624   -0.8764   -1.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0597   -1.1428   -1.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2268   -2.1674   -1.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4133   -1.5146    0.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4152    0.1522    2.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3177    1.1379    1.9498 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  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
  3 12  1  0
  3 13  1  0
  3 14  1  0
  5 15  1  0
  6 16  1  0
  7 17  1  0
  8 18  1  0
  9 19  1  0
M  END
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PDB for #<Metabolite:0x00005645ca06d798>

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  C   UNK     0      30.415 -19.019   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      30.415 -20.559   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      31.749 -21.329   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      33.083 -20.559   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      33.083 -19.019   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      31.749 -18.249   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      31.749 -16.709   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      30.397 -15.928   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      33.064 -15.950   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    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for #<Metabolite:0x00005645ca06d798>

COMPND    HMDB0059899
HETATM    1  C1  UNL     1       1.881   1.542   0.511  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.291   0.652  -0.242  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.958   0.214  -1.496  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.015   0.092   0.118  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.578  -0.855  -0.716  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.805  -1.437  -0.432  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.472  -1.079   0.705  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.922  -0.156   1.544  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.689   0.421   1.248  1.00  0.00           C  
HETATM   10  H1  UNL     1       1.420   1.879   1.427  1.00  0.00           H  
HETATM   11  H2  UNL     1       2.846   1.930   0.186  1.00  0.00           H  
HETATM   12  H3  UNL     1       2.959   0.700  -1.607  1.00  0.00           H  
HETATM   13  H4  UNL     1       1.367   0.506  -2.392  1.00  0.00           H  
HETATM   14  H5  UNL     1       2.162  -0.876  -1.466  1.00  0.00           H  
HETATM   15  H6  UNL     1      -0.060  -1.143  -1.613  1.00  0.00           H  
HETATM   16  H7  UNL     1      -2.227  -2.167  -1.108  1.00  0.00           H  
HETATM   17  H8  UNL     1      -3.413  -1.515   0.938  1.00  0.00           H  
HETATM   18  H9  UNL     1      -2.415   0.152   2.448  1.00  0.00           H  
HETATM   19  H10 UNL     1      -0.318   1.138   1.950  1.00  0.00           H  
CONECT    1    2    2   10   11
CONECT    2    3    4
CONECT    3   12   13   14
CONECT    4    5    5    9
CONECT    5    6   15
CONECT    6    7    7   16
CONECT    7    8   17
CONECT    8    9    9   18
CONECT    9   19
END
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SMILES for #<Metabolite:0x00005645ca06d798>

CC(=C)C1=CC=CC=C1
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INCHI for #<Metabolite:0x00005645ca06d798>

InChI=1S/C9H10/c1-8(2)9-6-4-3-5-7-9/h3-7H,1H2,2H3
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Synonyms
ValueSource
1-Methyl-1-phenylethyleneKegg
2-PhenylpropeneKegg
a-MethylstyreneGenerator
Α-methylstyreneGenerator
alpha-Methyl-styreneHMDB
alpha-MethylstyrolHMDB
Molecular FormulaC9H10
Average Mass118.1757
Monoisotopic Mass118.07825032
IUPAC Name(prop-1-en-2-yl)benzene
Traditional Nameα-methylstyrol
CAS Registry NumberNot Available
SMILES
CC(=C)C1=CC=CC=C1
InChI Identifier
InChI=1S/C9H10/c1-8(2)9-6-4-3-5-7-9/h3-7H,1H2,2H3
InChI KeyXYLMUPLGERFSHI-UHFFFAOYSA-N