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Showing metabocard for Styrene Oxide (HMDB0062765)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-03-23 06:11:32 UTC
Update Date2023-02-21 17:31:08 UTC
HMDB IDHMDB0062765
Secondary Accession Numbers
  • HMDB62765
Metabolite Identification
Common NameStyrene Oxide
Descriptionstyrene oxide, also known as epoxystyrene or 1-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. styrene oxide is an extremely weak basic (essentially neutral) compound (based on its pKa). An epoxide that is oxirane in which one of the hydrogens has been replaced by a phenyl group.
Structure
Data?1677000668
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0062765 (Styrene Oxide)

  Mrv1572004191601112D          

  9 10  0  0  0  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  0  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
  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  0  0  0  0
  9  6  1  0  0  0  0
  9  8  1  0  0  0  0
M  END
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3D MOL for HMDB0062765 (Styrene Oxide)

HMDB0062765
     RDKit          3D
Styrene Oxide
 17 18  0  0  0  0  0  0  0  0999 V2000
   -2.3677   -0.4344    0.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9843    0.8931    0.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6945    1.2552   -0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1973    0.2677   -0.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6018    0.5265   -0.7219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6091    0.0605    0.3241 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3799    1.4113   -0.0307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1947   -1.0595   -0.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4776   -1.4375    0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3700   -0.7274    0.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6972    1.6654    0.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3550    2.2775   -0.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8541    0.2220   -1.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5184   -0.4317   -0.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2281   -0.1400    1.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5108   -1.8562   -0.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7583   -2.4924    0.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  4  8  1  0
  8  9  2  0
  9  1  1  0
  7  5  1  0
  1 10  1  0
  2 11  1  0
  3 12  1  0
  5 13  1  0
  6 14  1  0
  6 15  1  0
  8 16  1  0
  9 17  1  0
M  END
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3D SDF for HMDB0062765 (Styrene Oxide)

  Mrv1572004191601112D          

  9 10  0  0  0  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  0  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
  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  0  0  0  0
  9  6  1  0  0  0  0
  9  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062765

> <DATABASE_NAME>
hmdb

> <SMILES>
C1OC1C1=CC=CC=C1

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

> <INCHI_KEY>
AWMVMTVKBNGEAK-UHFFFAOYSA-N

> <FORMULA>
C8H8O

> <MOLECULAR_WEIGHT>
120.151

> <EXACT_MASS>
120.057514878

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
12.94522520583303

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-phenyloxirane

> <ALOGPS_LOGP>
1.72

> <JCHEM_LOGP>
1.7372646789999997

> <ALOGPS_LOGS>
-1.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.212940068279475

> <JCHEM_POLAR_SURFACE_AREA>
12.53

> <JCHEM_REFRACTIVITY>
35.3263

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.26e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(+-)-styrene oxide

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0062765 (Styrene Oxide)

HMDB0062765
     RDKit          3D
Styrene Oxide
 17 18  0  0  0  0  0  0  0  0999 V2000
   -2.3677   -0.4344    0.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9843    0.8931    0.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6945    1.2552   -0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1973    0.2677   -0.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6018    0.5265   -0.7219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6091    0.0605    0.3241 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3799    1.4113   -0.0307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1947   -1.0595   -0.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4776   -1.4375    0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3700   -0.7274    0.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6972    1.6654    0.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3550    2.2775   -0.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8541    0.2220   -1.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5184   -0.4317   -0.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2281   -0.1400    1.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5108   -1.8562   -0.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7583   -2.4924    0.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  4  8  1  0
  8  9  2  0
  9  1  1  0
  7  5  1  0
  1 10  1  0
  2 11  1  0
  3 12  1  0
  5 13  1  0
  6 14  1  0
  6 15  1  0
  8 16  1  0
  9 17  1  0
M  END
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PDB for HMDB0062765 (Styrene Oxide)

HEADER    PROTEIN                                 19-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-16         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
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                                                  
CONECT    9    6    8                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   20    0
END
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3D PDB for HMDB0062765 (Styrene Oxide)

COMPND    HMDB0062765
HETATM    1  C1  UNL     1      -2.368  -0.434   0.373  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.984   0.893   0.346  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.694   1.255  -0.006  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.197   0.268  -0.329  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.602   0.527  -0.722  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.609   0.060   0.324  1.00  0.00           C  
HETATM    7  O1  UNL     1       2.380   1.411  -0.031  1.00  0.00           O  
HETATM    8  C7  UNL     1      -0.195  -1.060  -0.300  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.478  -1.438   0.050  1.00  0.00           C  
HETATM   10  H1  UNL     1      -3.370  -0.727   0.646  1.00  0.00           H  
HETATM   11  H2  UNL     1      -2.697   1.665   0.603  1.00  0.00           H  
HETATM   12  H3  UNL     1      -0.355   2.278  -0.040  1.00  0.00           H  
HETATM   13  H4  UNL     1       1.854   0.222  -1.756  1.00  0.00           H  
HETATM   14  H5  UNL     1       3.518  -0.432  -0.028  1.00  0.00           H  
HETATM   15  H6  UNL     1       2.228  -0.140   1.361  1.00  0.00           H  
HETATM   16  H7  UNL     1       0.511  -1.856  -0.556  1.00  0.00           H  
HETATM   17  H8  UNL     1      -1.758  -2.492   0.064  1.00  0.00           H  
CONECT    1    2    2    9   10
CONECT    2    3   11
CONECT    3    4    4   12
CONECT    4    5    8
CONECT    5    6    7   13
CONECT    6    7   14   15
CONECT    8    9    9   16
CONECT    9   17
END
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SMILES for HMDB0062765 (Styrene Oxide)

C1OC1C1=CC=CC=C1
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INCHI for HMDB0062765 (Styrene Oxide)

InChI=1S/C8H8O/c1-2-4-7(5-3-1)8-6-9-8/h1-5,8H,6H2
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
Chemical FormulaC8H8O
Average Molecular Weight120.151
Monoisotopic Molecular Weight120.057514878
IUPAC Name2-phenyloxirane
Traditional Name(+-)-styrene oxide
CAS Registry Number96-09-3
SMILES
C1OC1C1=CC=CC=C1
InChI Identifier
InChI=1S/C8H8O/c1-2-4-7(5-3-1)8-6-9-8/h1-5,8H,6H2
InChI KeyAWMVMTVKBNGEAK-UHFFFAOYSA-N
Chemical Taxonomy
Description 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.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNot Available
Direct ParentBenzene and substituted derivatives
Alternative Parents
Substituents
  • Monocyclic benzene moiety
  • Oxacycle
  • Organoheterocyclic compound
  • Ether
  • Oxirane
  • Dialkyl ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility1.26 g/lALOGPS
LogP1.72ALOGPS
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC02083
BioCyc ID2-Phenyloxirane
BiGG IDNot Available
Wikipedia LinkStyrene_oxide
METLIN IDNot Available
PubChem Compound7276
PDB IDNot Available
ChEBI ID17907
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available