Showing metabocard for (2S)-2-phenyloxirane (MMDBc0054857)

Record Information
Version2.0
StatusDetected and Quantified
Creation Date2022-06-17 19:36:29 UTC
Update Date2025-10-07 16:08:44 UTC
Metabolite IDMMDBc0054857
Metabolite Identification
Common Name(2S)-2-phenyloxirane
Description(2S)-2-phenyloxirane is a member of the epoxide chemical class. There is limited literature available on this metabolite, indicating that further research may be necessary to fully understand its properties and biological significance.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f9ac7f9add0>


  Mrv1652306172221362D          

 10 11  0  0  1  0            999 V2000
    2.5559    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    1.9520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7590    2.1655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  8  7  1  1  0  0  0
  9  6  1  0  0  0  0
  9  8  1  0  0  0  0
  8 10  1  6  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007f9ac7f9add0>

Download
3D SDF for #<Metabolite:0x00007f9ac7f9add0>

  Mrv1652306172221362D          

 10 11  0  0  1  0            999 V2000
    2.5559    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    1.9520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7590    2.1655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  8  7  1  1  0  0  0
  9  6  1  0  0  0  0
  9  8  1  0  0  0  0
  8 10  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0054857

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@]1(CO1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H8O/c1-2-4-7(5-3-1)8-6-9-8/h1-5,8H,6H2/t8-/m1/s1

> <INCHI_KEY>
AWMVMTVKBNGEAK-MRVPVSSYSA-N

> <FORMULA>
C8H8O

> <MOLECULAR_WEIGHT>
120.151

> <EXACT_MASS>
120.057514878

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
12.940755116849104

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-phenyloxirane

> <JCHEM_LOGP>
1.7372646789999997

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.212940068279475

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
35.326299999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(S)-styrene oxide

> <JCHEM_VEBER_RULE>
1

$$$$

Download
3D-SDF for #<Metabolite:0x00007f9ac7f9add0>
Download
PDB for #<Metabolite:0x00007f9ac7f9add0>
HEADER    PROTEIN                                 17-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JUN-22         0                                  
HETATM    1  C   UNK     0       4.771   8.264   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.437   7.494   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.105   7.494   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.437   5.954   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.105   5.954   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.541   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.771   5.184   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.771   3.644   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   10  H   UNK     0       3.284   4.042   0.000  0.00  0.00           H+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    7                                                       
CONECT    5    3    7                                                       
CONECT    6    8    9                                                       
CONECT    7    4    5    8                                                  
CONECT    8    6    7    9   10                                             
CONECT    9    6    8                                                       
CONECT   10    8                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   22    0
END

Download
3D PDB for #<Metabolite:0x00007f9ac7f9add0>
Download
SMILES for #<Metabolite:0x00007f9ac7f9add0>
[H][C@@]1(CO1)C1=CC=CC=C1
Download
INCHI for #<Metabolite:0x00007f9ac7f9add0>
InChI=1S/C8H8O/c1-2-4-7(5-3-1)8-6-9-8/h1-5,8H,6H2/t8-/m1/s1
Download
Synonyms
ValueSource
(2S)-2-PhenyloxiraneChEBI
S-(Epoxyethyl)benzeneChEBI
S-PhenyloxiraneChEBI
Molecular FormulaC8H8O
Average Mass120.151
Monoisotopic Mass120.057514878
IUPAC Name(2S)-2-phenyloxirane
Traditional Name(S)-styrene oxide
CAS Registry NumberNot Available
SMILES
[H][C@@]1(CO1)C1=CC=CC=C1
InChI Identifier
InChI=1S/C8H8O/c1-2-4-7(5-3-1)8-6-9-8/h1-5,8H,6H2/t8-/m1/s1
InChI KeyAWMVMTVKBNGEAK-MRVPVSSYSA-N