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

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-17 19:36:29 UTC
Update Date2022-08-12 20:09:06 UTC
Metabolite IDMMDBc0054857
Metabolite Identification
Common Name(2S)-2-phenyloxirane
Description(S)-Styrene oxide, also known as (2S)-2-phenyloxirane, 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. Based on a literature review a significant number of articles have been published on (S)-Styrene oxide.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fdb48a19408>


  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
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3D MOL for #<Metabolite:0x00007fdb48a19408>

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3D SDF for #<Metabolite:0x00007fdb48a19408>

  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

$$$$

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3D-SDF for #<Metabolite:0x00007fdb48a19408>
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PDB for #<Metabolite:0x00007fdb48a19408>
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

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3D PDB for #<Metabolite:0x00007fdb48a19408>
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SMILES for #<Metabolite:0x00007fdb48a19408>
[H][C@@]1(CO1)C1=CC=CC=C1
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INCHI for #<Metabolite:0x00007fdb48a19408>
InChI=1S/C8H8O/c1-2-4-7(5-3-1)8-6-9-8/h1-5,8H,6H2/t8-/m1/s1
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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