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Showing metabocard for Ethyl phenylglycidate (HMDB0031623)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:44:26 UTC
Update Date2022-03-07 02:53:03 UTC
HMDB IDHMDB0031623
Secondary Accession Numbers
  • HMDB31623
Metabolite Identification
Common NameEthyl phenylglycidate
DescriptionEthyl phenylglycidate, also known as 3-EPG, belongs to the class of organic compounds known as oxirane carboxylic acids. Oxirane carboxylic acids are compounds containing an oxirane ring bearing a carboxylic acid group. Based on a literature review a small amount of articles have been published on Ethyl phenylglycidate.
Structure
Data?1563862149
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031623 (Ethyl phenylglycidate)


  Mrv0541 02241220192D          

 14 15  0  0  0  0            999 V2000
    1.5861    1.5127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2502    0.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1764    0.1845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4385   -0.1845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5123   -1.0699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2579    0.8486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0365    0.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7006    0.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7744   -0.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7744   -1.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5123   -1.5127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2502   -1.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2502   -0.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5123    0.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  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
M  END
Download

3D MOL for HMDB0031623 (Ethyl phenylglycidate)

HMDB0031623
     RDKit          3D
Ethyl phenylglycidate
 26 27  0  0  0  0  0  0  0  0999 V2000
   -4.6257   -0.8779   -0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8312    0.1725    0.6953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4696   -0.0324    0.4435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8875    0.0090   -0.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6544    0.2482   -1.7786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4221   -0.2240   -0.9763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0183   -1.3587   -0.1707 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4116   -0.0300    0.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8677    0.1037    0.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6477   -0.8844    0.7246 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0119   -0.8288    0.7330 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6166    0.2686    0.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8667    1.2760   -0.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4902    1.1893   -0.4095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8554   -0.5005   -1.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0558   -1.8285   -0.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5859   -1.0573    0.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1698    1.1950    0.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9900   -0.0616    1.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0063   -0.1849   -1.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0674    0.3810    1.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1550   -1.7554    1.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5969   -1.6388    1.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6984    0.3085    0.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3365    2.1437   -0.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9278    2.0002   -0.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  8  6  1  0
 14  9  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  6 20  1  0
  8 21  1  0
 10 22  1  0
 11 23  1  0
 12 24  1  0
 13 25  1  0
 14 26  1  0
M  END
Download

3D SDF for HMDB0031623 (Ethyl phenylglycidate)


  Mrv0541 02241220192D          

 14 15  0  0  0  0            999 V2000
    1.5861    1.5127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2502    0.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1764    0.1845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4385   -0.1845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5123   -1.0699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2579    0.8486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0365    0.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7006    0.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7744   -0.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7744   -1.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5123   -1.5127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2502   -1.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2502   -0.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5123    0.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  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
M  END
> <DATABASE_ID>
HMDB0031623

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC(=O)C1OC1C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H12O3/c1-2-13-11(12)10-9(14-10)8-6-4-3-5-7-8/h3-7,9-10H,2H2,1H3

> <INCHI_KEY>
GOMAKLPNAAZVCJ-UHFFFAOYSA-N

> <FORMULA>
C11H12O3

> <MOLECULAR_WEIGHT>
192.2112

> <EXACT_MASS>
192.07864425

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
19.920558438202782

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 3-phenyloxirane-2-carboxylate

> <ALOGPS_LOGP>
2.07

> <JCHEM_LOGP>
1.9299062856666664

> <ALOGPS_LOGS>
-2.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.311408786496423

> <JCHEM_POLAR_SURFACE_AREA>
38.83

> <JCHEM_REFRACTIVITY>
50.67390000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.74e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 3-phenylglycidate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0031623 (Ethyl phenylglycidate)

HMDB0031623
     RDKit          3D
Ethyl phenylglycidate
 26 27  0  0  0  0  0  0  0  0999 V2000
   -4.6257   -0.8779   -0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8312    0.1725    0.6953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4696   -0.0324    0.4435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8875    0.0090   -0.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6544    0.2482   -1.7786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4221   -0.2240   -0.9763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0183   -1.3587   -0.1707 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4116   -0.0300    0.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8677    0.1037    0.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6477   -0.8844    0.7246 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0119   -0.8288    0.7330 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6166    0.2686    0.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8667    1.2760   -0.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4902    1.1893   -0.4095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8554   -0.5005   -1.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0558   -1.8285   -0.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5859   -1.0573    0.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1698    1.1950    0.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9900   -0.0616    1.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0063   -0.1849   -1.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0674    0.3810    1.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1550   -1.7554    1.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5969   -1.6388    1.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6984    0.3085    0.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3365    2.1437   -0.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9278    2.0002   -0.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  8  6  1  0
 14  9  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  6 20  1  0
  8 21  1  0
 10 22  1  0
 11 23  1  0
 12 24  1  0
 13 25  1  0
 14 26  1  0
M  END
Download

PDB for HMDB0031623 (Ethyl phenylglycidate)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       2.961   2.824   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.200   1.860   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.063   0.344   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       2.685  -0.344   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.823  -1.997   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       0.481   1.584   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.068   0.207   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.308   0.207   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.446  -0.482   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.446  -1.997   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.823  -2.824   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.200  -1.997   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.200  -0.482   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.823   0.207   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4                                                            
CONECT    6    7    8                                                       
CONECT    7    6    8    9                                                  
CONECT    8    4    6    7                                                  
CONECT    9    7   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14    9   13                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END
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3D PDB for HMDB0031623 (Ethyl phenylglycidate)

COMPND    HMDB0031623
HETATM    1  C1  UNL     1      -4.626  -0.878  -0.057  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.831   0.173   0.695  1.00  0.00           C  
HETATM    3  O1  UNL     1      -2.470  -0.032   0.444  1.00  0.00           O  
HETATM    4  C3  UNL     1      -1.887   0.009  -0.816  1.00  0.00           C  
HETATM    5  O2  UNL     1      -2.654   0.248  -1.779  1.00  0.00           O  
HETATM    6  C4  UNL     1      -0.422  -0.224  -0.976  1.00  0.00           C  
HETATM    7  O3  UNL     1      -0.018  -1.359  -0.171  1.00  0.00           O  
HETATM    8  C5  UNL     1       0.412  -0.030   0.196  1.00  0.00           C  
HETATM    9  C6  UNL     1       1.868   0.104   0.164  1.00  0.00           C  
HETATM   10  C7  UNL     1       2.648  -0.884   0.725  1.00  0.00           C  
HETATM   11  C8  UNL     1       4.012  -0.829   0.733  1.00  0.00           C  
HETATM   12  C9  UNL     1       4.617   0.269   0.152  1.00  0.00           C  
HETATM   13  C10 UNL     1       3.867   1.276  -0.418  1.00  0.00           C  
HETATM   14  C11 UNL     1       2.490   1.189  -0.410  1.00  0.00           C  
HETATM   15  H1  UNL     1      -4.855  -0.500  -1.071  1.00  0.00           H  
HETATM   16  H2  UNL     1      -4.056  -1.828  -0.082  1.00  0.00           H  
HETATM   17  H3  UNL     1      -5.586  -1.057   0.497  1.00  0.00           H  
HETATM   18  H4  UNL     1      -4.170   1.195   0.466  1.00  0.00           H  
HETATM   19  H5  UNL     1      -3.990  -0.062   1.788  1.00  0.00           H  
HETATM   20  H6  UNL     1       0.006  -0.185  -1.980  1.00  0.00           H  
HETATM   21  H7  UNL     1      -0.067   0.381   1.107  1.00  0.00           H  
HETATM   22  H8  UNL     1       2.155  -1.755   1.185  1.00  0.00           H  
HETATM   23  H9  UNL     1       4.597  -1.639   1.191  1.00  0.00           H  
HETATM   24  H10 UNL     1       5.698   0.309   0.161  1.00  0.00           H  
HETATM   25  H11 UNL     1       4.337   2.144  -0.877  1.00  0.00           H  
HETATM   26  H12 UNL     1       1.928   2.000  -0.867  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3   18   19
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7    8   20
CONECT    7    8
CONECT    8    9   21
CONECT    9   10   10   14
CONECT   10   11   22
CONECT   11   12   12   23
CONECT   12   13   24
CONECT   13   14   14   25
CONECT   14   26
END
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SMILES for HMDB0031623 (Ethyl phenylglycidate)

CCOC(=O)C1OC1C1=CC=CC=C1
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INCHI for HMDB0031623 (Ethyl phenylglycidate)

InChI=1S/C11H12O3/c1-2-13-11(12)10-9(14-10)8-6-4-3-5-7-8/h3-7,9-10H,2H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Ethyl phenylglycidic acidGenerator
3-EPGMeSH
Aldehyde C16 special (misleading)HMDB
FEMA 2454HMDB
Ethyl 3-phenyloxirane-2-carboxylic acidGenerator
Ethyl 3-phenylglycidateMeSH
Chemical FormulaC11H12O3
Average Molecular Weight192.2112
Monoisotopic Molecular Weight192.07864425
IUPAC Nameethyl 3-phenyloxirane-2-carboxylate
Traditional Nameethyl 3-phenylglycidate
CAS Registry Number54276-44-7
SMILES
CCOC(=O)C1OC1C1=CC=CC=C1
InChI Identifier
InChI=1S/C11H12O3/c1-2-13-11(12)10-9(14-10)8-6-4-3-5-7-8/h3-7,9-10H,2H2,1H3
InChI KeyGOMAKLPNAAZVCJ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as oxirane carboxylic acids. Oxirane carboxylic acids are compounds containing an oxirane ring bearing a carboxylic acid group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassEpoxides
Sub ClassOxirane carboxylic acids and derivatives
Direct ParentOxirane carboxylic acids
Alternative Parents
Substituents
  • Benzenoid
  • Oxirane carboxylic acid
  • Monocyclic benzene moiety
  • Carboxylic acid ester
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Ether
  • Dialkyl ether
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
DispositionNot Available
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
Water Solubility1.74 g/LALOGPS
logP2.07ALOGPS
logP1.93ChemAxon
logS-2ALOGPS
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area38.83 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity50.67 m³·mol⁻¹ChemAxon
Polarizability19.92 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+143.52331661259
DarkChem[M-H]-141.06931661259
DeepCCS[M+H]+139.99130932474
DeepCCS[M-H]-137.35530932474
DeepCCS[M-2H]-173.34630932474
DeepCCS[M+Na]+148.88430932474
AllCCS[M+H]+143.132859911
AllCCS[M+H-H2O]+138.932859911
AllCCS[M+NH4]+147.132859911
AllCCS[M+Na]+148.232859911
AllCCS[M-H]-145.432859911
AllCCS[M+Na-2H]-145.732859911
AllCCS[M+HCOO]-146.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Ethyl phenylglycidateCCOC(=O)C1OC1C1=CC=CC=C12186.9Standard polar33892256
Ethyl phenylglycidateCCOC(=O)C1OC1C1=CC=CC=C11418.4Standard non polar33892256
Ethyl phenylglycidateCCOC(=O)C1OC1C1=CC=CC=C11569.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Ethyl phenylglycidate GC-MS (Non-derivatized) - 70eV, Positivesplash10-014l-9700000000-cfa28aee7f0af35742a02017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ethyl phenylglycidate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl phenylglycidate 10V, Positive-QTOFsplash10-0006-1900000000-952dfb32684f240a025e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl phenylglycidate 20V, Positive-QTOFsplash10-0002-4900000000-68079eced0544da68b4c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl phenylglycidate 40V, Positive-QTOFsplash10-0a6u-9500000000-3615222b836c117d854a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl phenylglycidate 10V, Negative-QTOFsplash10-0007-5900000000-ddb471fcf4de72e9aa252016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl phenylglycidate 20V, Negative-QTOFsplash10-0002-4900000000-0504b0b367e1b410e3612016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl phenylglycidate 40V, Negative-QTOFsplash10-014j-9800000000-90ddb1ad649a04805c6d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl phenylglycidate 10V, Positive-QTOFsplash10-0006-2900000000-d6839e010f03308974b12021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl phenylglycidate 20V, Positive-QTOFsplash10-00kf-6900000000-966f4c2c505121284c1b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl phenylglycidate 40V, Positive-QTOFsplash10-0006-9100000000-06b782adb0056125cd7c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl phenylglycidate 10V, Negative-QTOFsplash10-00kf-3900000000-807212cdd19ecfd41e362021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl phenylglycidate 20V, Negative-QTOFsplash10-014j-4900000000-f8790aa0657f2f3f053b2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl phenylglycidate 40V, Negative-QTOFsplash10-014l-9700000000-5b0606dd46200e232cb72021-09-23Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB008261
KNApSAcK IDNot Available
Chemspider ID8156
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound8469
PDB IDNot Available
ChEBI IDNot Available
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. (). EAFUS: Everything Added to Food in the United States.. .