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Showing metabocard for Stilbene oxide (HMDB0258501)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 20:06:48 UTC
Update Date2021-09-26 23:15:27 UTC
HMDB IDHMDB0258501
Secondary Accession NumbersNone
Metabolite Identification
Common NameStilbene oxide
Descriptionstilbene oxide belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids. Based on a literature review very few articles have been published on stilbene oxide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Stilbene oxide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Stilbene oxide is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0258501 (Stilbene oxide)


  Mrv1652309112122072D          

 15 17  0  0  0  0            999 V2000
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -2.3645    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
    3.2704   -2.3645    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
    2.5559   -3.6020    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
  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
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
M  END
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3D MOL for HMDB0258501 (Stilbene oxide)

HMDB0258501
     RDKit          3D
Stilbene oxide
 27 29  0  0  0  0  0  0  0  0999 V2000
   -4.6931    0.1180   -0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9696   -0.5402   -1.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5952   -0.6527   -1.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9211   -0.0888    0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4643   -0.1430    0.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0136    1.2091    0.6006 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5050    0.4992   -0.5893 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9386    0.1752   -0.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8790    0.3727   -1.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2153    0.0742   -1.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6335   -0.4437   -0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7187   -0.6439    0.9851 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3745   -0.3398    0.8041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6645    0.5573    1.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0290    0.6755    0.9655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7588    0.2040   -0.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5392   -0.9568   -1.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0306   -1.1595   -1.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1437   -0.9276    0.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2192    1.1011   -1.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5893    0.7738   -2.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9640    0.2208   -1.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6664   -0.6989    0.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0670   -1.0541    1.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7267   -0.5319    1.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1550    1.0081    1.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5467    1.1921    1.7520 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
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  4 14  1  0
 14 15  2  0
 15  1  1  0
  7  5  1  0
 13  8  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  5 19  1  0
  7 20  1  0
  9 21  1  0
 10 22  1  0
 11 23  1  0
 12 24  1  0
 13 25  1  0
 14 26  1  0
 15 27  1  0
M  END
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3D SDF for HMDB0258501 (Stilbene oxide)


  Mrv1652309112122072D          

 15 17  0  0  0  0            999 V2000
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -2.3645    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
    3.2704   -2.3645    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
    2.5559   -3.6020    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
  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
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258501

> <DATABASE_NAME>
hmdb

> <SMILES>
O1C(C1C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H12O/c1-3-7-11(8-4-1)13-14(15-13)12-9-5-2-6-10-12/h1-10,13-14H

> <INCHI_KEY>
ARCJQKUWGAZPFX-UHFFFAOYSA-N

> <FORMULA>
C14H12O

> <MOLECULAR_WEIGHT>
196.249

> <EXACT_MASS>
196.088815006

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
21.99940387334526

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,3-diphenyloxirane

> <ALOGPS_LOGP>
3.62

> <JCHEM_LOGP>
3.5215048663333324

> <ALOGPS_LOGS>
-4.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.271184639747542

> <JCHEM_POLAR_SURFACE_AREA>
12.53

> <JCHEM_REFRACTIVITY>
59.60910000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.47e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
stilbene oxide

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0258501 (Stilbene oxide)

HMDB0258501
     RDKit          3D
Stilbene oxide
 27 29  0  0  0  0  0  0  0  0999 V2000
   -4.6931    0.1180   -0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9696   -0.5402   -1.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5952   -0.6527   -1.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9211   -0.0888    0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4643   -0.1430    0.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0136    1.2091    0.6006 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5050    0.4992   -0.5893 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9386    0.1752   -0.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8790    0.3727   -1.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2153    0.0742   -1.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6335   -0.4437   -0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7187   -0.6439    0.9851 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3745   -0.3398    0.8041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6645    0.5573    1.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0290    0.6755    0.9655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7588    0.2040   -0.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5392   -0.9568   -1.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0306   -1.1595   -1.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1437   -0.9276    0.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2192    1.1011   -1.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5893    0.7738   -2.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9640    0.2208   -1.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6664   -0.6989    0.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0670   -1.0541    1.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7267   -0.5319    1.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1550    1.0081    1.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5467    1.1921    1.7520 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
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  4 14  1  0
 14 15  2  0
 15  1  1  0
  7  5  1  0
 13  8  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  5 19  1  0
  7 20  1  0
  9 21  1  0
 10 22  1  0
 11 23  1  0
 12 24  1  0
 13 25  1  0
 14 26  1  0
 15 27  1  0
M  END
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PDB for HMDB0258501 (Stilbene oxide)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.104  -3.644   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.564  -3.644   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       3.437  -4.414   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.771  -3.644   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.105  -4.414   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.105  -5.954   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.771  -6.724   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.437  -5.954   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4    8    9                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8    7                                                       
CONECT   10    8   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   10                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   34    0
END
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3D PDB for HMDB0258501 (Stilbene oxide)

COMPND    HMDB0258501
HETATM    1  C1  UNL     1      -4.693   0.118  -0.097  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.970  -0.540  -1.088  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.595  -0.653  -1.039  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.921  -0.089   0.037  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.464  -0.143   0.200  1.00  0.00           C  
HETATM    6  O1  UNL     1       0.014   1.209   0.601  1.00  0.00           O  
HETATM    7  C6  UNL     1       0.505   0.499  -0.589  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.939   0.175  -0.399  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.879   0.373  -1.400  1.00  0.00           C  
HETATM   10  C9  UNL     1       4.215   0.074  -1.231  1.00  0.00           C  
HETATM   11  C10 UNL     1       4.633  -0.444  -0.011  1.00  0.00           C  
HETATM   12  C11 UNL     1       3.719  -0.644   0.985  1.00  0.00           C  
HETATM   13  C12 UNL     1       2.374  -0.340   0.804  1.00  0.00           C  
HETATM   14  C13 UNL     1      -2.664   0.557   1.003  1.00  0.00           C  
HETATM   15  C14 UNL     1      -4.029   0.676   0.966  1.00  0.00           C  
HETATM   16  H1  UNL     1      -5.759   0.204  -0.138  1.00  0.00           H  
HETATM   17  H2  UNL     1      -4.539  -0.957  -1.895  1.00  0.00           H  
HETATM   18  H3  UNL     1      -2.031  -1.160  -1.800  1.00  0.00           H  
HETATM   19  H4  UNL     1      -0.144  -0.928   0.947  1.00  0.00           H  
HETATM   20  H5  UNL     1       0.219   1.101  -1.474  1.00  0.00           H  
HETATM   21  H6  UNL     1       2.589   0.774  -2.362  1.00  0.00           H  
HETATM   22  H7  UNL     1       4.964   0.221  -1.998  1.00  0.00           H  
HETATM   23  H8  UNL     1       5.666  -0.699   0.187  1.00  0.00           H  
HETATM   24  H9  UNL     1       4.067  -1.054   1.943  1.00  0.00           H  
HETATM   25  H10 UNL     1       1.727  -0.532   1.649  1.00  0.00           H  
HETATM   26  H11 UNL     1      -2.155   1.008   1.858  1.00  0.00           H  
HETATM   27  H12 UNL     1      -4.547   1.192   1.752  1.00  0.00           H  
CONECT    1    2    2   15   16
CONECT    2    3   17
CONECT    3    4    4   18
CONECT    4    5   14
CONECT    5    6    7   19
CONECT    6    7
CONECT    7    8   20
CONECT    8    9    9   13
CONECT    9   10   21
CONECT   10   11   11   22
CONECT   11   12   23
CONECT   12   13   13   24
CONECT   13   25
CONECT   14   15   15   26
CONECT   15   27
END
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SMILES for HMDB0258501 (Stilbene oxide)

O1C(C1C1=CC=CC=C1)C1=CC=CC=C1
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INCHI for HMDB0258501 (Stilbene oxide)

InChI=1S/C14H12O/c1-3-7-11(8-4-1)13-14(15-13)12-9-5-2-6-10-12/h1-10,13-14H
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Synonyms
ValueSource
Stilbene oxide, (2R-trans)-isomerMeSH
Stilbene oxide, (2S-trans)-isomerMeSH
Stilbene oxide, (cis)-isomerMeSH
Stilbene oxide, (trans)-isomerMeSH
Stilbene oxide, trans-(+-)-isomerMeSH
trans-Stilbene oxideMeSH
Chemical FormulaC14H12O
Average Molecular Weight196.249
Monoisotopic Molecular Weight196.088815006
IUPAC Name2,3-diphenyloxirane
Traditional Namestilbene oxide
CAS Registry NumberNot Available
SMILES
O1C(C1C1=CC=CC=C1)C1=CC=CC=C1
InChI Identifier
InChI=1S/C14H12O/c1-3-7-11(8-4-1)13-14(15-13)12-9-5-2-6-10-12/h1-10,13-14H
InChI KeyARCJQKUWGAZPFX-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassStilbenes
Sub ClassNot Available
Direct ParentStilbenes
Alternative Parents
Substituents
  • Stilbene
  • Benzenoid
  • 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
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP3.62ALOGPS
logP3.52ChemAxon
logS-4.1ALOGPS
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.53 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity59.61 m³·mol⁻¹ChemAxon
Polarizability22 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+144.95830932474
DeepCCS[M-H]-142.56330932474
DeepCCS[M-2H]-176.2430932474
DeepCCS[M+Na]+150.92630932474
AllCCS[M+H]+147.532859911
AllCCS[M+H-H2O]+143.432859911
AllCCS[M+NH4]+151.332859911
AllCCS[M+Na]+152.432859911
AllCCS[M-H]-148.132859911
AllCCS[M+Na-2H]-147.832859911
AllCCS[M+HCOO]-147.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Stilbene oxideO1C(C1C1=CC=CC=C1)C1=CC=CC=C12643.6Standard polar33892256
Stilbene oxideO1C(C1C1=CC=CC=C1)C1=CC=CC=C11677.8Standard non polar33892256
Stilbene oxideO1C(C1C1=CC=CC=C1)C1=CC=CC=C11701.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Stilbene oxide GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9400000000-143667fdee9bc5cc6c1d2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Stilbene oxide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
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 ID26646
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound28649
PDB IDNot Available
ChEBI ID50006
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 References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]