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Showing metabocard for Mephenoxalone (HMDB0254452)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 13:45:52 UTC
Update Date2022-11-23 22:29:16 UTC
HMDB IDHMDB0254452
Secondary Accession NumbersNone
Metabolite Identification
Common NameMephenoxalone
DescriptionMephenoxalone, also known as dorsiflex, belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. Based on a literature review very few articles have been published on Mephenoxalone. This compound has been identified in human blood as reported by (PMID: 31557052 ). Mephenoxalone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Mephenoxalone 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 HMDB0254452 (Mephenoxalone)


  Mrv1572004221603192D          

 16 17  0  0  0  0            999 V2000
    7.0380    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8476    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7676    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5926    1.0206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2827    0.3532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235    4.3527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    3.5277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5127    1.8053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  8  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  4  2  0  0  0  0
 10  5  2  0  0  0  0
 10  9  1  0  0  0  0
 12  6  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
 14  1  1  0  0  0  0
 14  9  1  0  0  0  0
 15  7  1  0  0  0  0
 15 10  1  0  0  0  0
 16  8  1  0  0  0  0
 16 11  1  0  0  0  0
M  END
Download

3D MOL for HMDB0254452 (Mephenoxalone)

HMDB0254452
     RDKit          3D
MEPHENOXALONE
 29 30  0  0  0  0  0  0  0  0999 V2000
   -2.4454    2.8167    0.6771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5024    1.8058    0.4594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8769    0.4733    0.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2240    0.1621    0.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7103   -1.1257    0.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8063   -2.1372    0.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4544   -1.8316    0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0020   -0.5452    0.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3402   -0.2758    0.0218 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2384   -1.3256   -0.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6698   -0.8640   -0.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8002    0.2279   -1.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7512    1.1035   -0.7148 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9249    0.8543    0.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7915    1.5415    1.4150 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1148   -0.2109    0.8708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9037    3.7558    0.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1124    2.9710   -0.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1194    2.5780    1.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9718    0.9395    0.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7812   -1.3327    0.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1578   -3.1527    0.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7669   -2.6465   -0.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0768   -2.0869    0.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9813   -1.7799   -1.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3091   -1.7036   -0.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2549   -0.1760   -2.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8259    0.7211   -1.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7559    1.2438    1.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
  8  3  1  0
 16 11  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  4 20  1  0
  5 21  1  0
  6 22  1  0
  7 23  1  0
 10 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
 12 28  1  0
 15 29  1  0
M  END
Download

3D SDF for HMDB0254452 (Mephenoxalone)


  Mrv1572004221603192D          

 16 17  0  0  0  0            999 V2000
    7.0380    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8476    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7676    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5926    1.0206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2827    0.3532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235    4.3527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    3.5277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5127    1.8053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  8  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  4  2  0  0  0  0
 10  5  2  0  0  0  0
 10  9  1  0  0  0  0
 12  6  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
 14  1  1  0  0  0  0
 14  9  1  0  0  0  0
 15  7  1  0  0  0  0
 15 10  1  0  0  0  0
 16  8  1  0  0  0  0
 16 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254452

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=CC=C1OCC1CN=C(O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C11H13NO4/c1-14-9-4-2-3-5-10(9)15-7-8-6-12-11(13)16-8/h2-5,8H,6-7H2,1H3,(H,12,13)

> <INCHI_KEY>
ZMNSRFNUONFLSP-UHFFFAOYSA-N

> <FORMULA>
C11H13NO4

> <MOLECULAR_WEIGHT>
223.228

> <EXACT_MASS>
223.084457903

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
22.427064196586265

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(2-methoxyphenoxy)methyl]-4,5-dihydro-1,3-oxazol-2-ol

> <ALOGPS_LOGP>
0.92

> <JCHEM_LOGP>
1.9738368019999997

> <ALOGPS_LOGS>
-2.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7273290203368137

> <JCHEM_PKA_STRONGEST_BASIC>
1.2884452961964066

> <JCHEM_POLAR_SURFACE_AREA>
60.280000000000015

> <JCHEM_REFRACTIVITY>
56.49340000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.45e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dorsiflex

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0254452 (Mephenoxalone)

HMDB0254452
     RDKit          3D
MEPHENOXALONE
 29 30  0  0  0  0  0  0  0  0999 V2000
   -2.4454    2.8167    0.6771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5024    1.8058    0.4594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8769    0.4733    0.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2240    0.1621    0.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7103   -1.1257    0.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8063   -2.1372    0.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4544   -1.8316    0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0020   -0.5452    0.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3402   -0.2758    0.0218 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2384   -1.3256   -0.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6698   -0.8640   -0.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8002    0.2279   -1.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7512    1.1035   -0.7148 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9249    0.8543    0.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7915    1.5415    1.4150 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1148   -0.2109    0.8708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9037    3.7558    0.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1124    2.9710   -0.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1194    2.5780    1.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9718    0.9395    0.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7812   -1.3327    0.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1578   -3.1527    0.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7669   -2.6465   -0.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0768   -2.0869    0.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9813   -1.7799   -1.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3091   -1.7036   -0.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2549   -0.1760   -2.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8259    0.7211   -1.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7559    1.2438    1.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
  8  3  1  0
 16 11  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  4 20  1  0
  5 21  1  0
  6 22  1  0
  7 23  1  0
 10 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
 12 28  1  0
 15 29  1  0
M  END
Download

PDB for HMDB0254452 (Mephenoxalone)

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0      13.138   8.895   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.137  11.205   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.803  10.435   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.470  10.435   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.803   8.895   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.049   3.370   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.803   5.815   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.803   4.275   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.470   8.895   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.137   8.125   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.033   1.905   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       8.573   1.905   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0       6.128   0.659   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      11.804   8.125   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       9.137   6.585   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       6.557   3.370   0.000  0.00  0.00           O+0
CONECT    1   14                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    9                                                       
CONECT    5    3   10                                                       
CONECT    6    8   12                                                       
CONECT    7    8   15                                                       
CONECT    8    6    7   16                                                  
CONECT    9    4   10   14                                                  
CONECT   10    5    9   15                                                  
CONECT   11   12   13   16                                                  
CONECT   12    6   11                                                       
CONECT   13   11                                                            
CONECT   14    1    9                                                       
CONECT   15    7   10                                                       
CONECT   16    8   11                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END
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3D PDB for HMDB0254452 (Mephenoxalone)

COMPND    HMDB0254452
HETATM    1  C1  UNL     1      -2.445   2.817   0.677  1.00  0.00           C  
HETATM    2  O1  UNL     1      -1.502   1.806   0.459  1.00  0.00           O  
HETATM    3  C2  UNL     1      -1.877   0.473   0.346  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.224   0.162   0.456  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.710  -1.126   0.360  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.806  -2.137   0.146  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.454  -1.832   0.036  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.002  -0.545   0.135  1.00  0.00           C  
HETATM    9  O2  UNL     1       0.340  -0.276   0.022  1.00  0.00           O  
HETATM   10  C8  UNL     1       1.238  -1.326  -0.196  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.670  -0.864  -0.296  1.00  0.00           C  
HETATM   12  C10 UNL     1       2.800   0.228  -1.351  1.00  0.00           C  
HETATM   13  N1  UNL     1       3.751   1.103  -0.715  1.00  0.00           N  
HETATM   14  C11 UNL     1       3.925   0.854   0.531  1.00  0.00           C  
HETATM   15  O3  UNL     1       4.791   1.542   1.415  1.00  0.00           O  
HETATM   16  O4  UNL     1       3.115  -0.211   0.871  1.00  0.00           O  
HETATM   17  H1  UNL     1      -1.904   3.756   0.925  1.00  0.00           H  
HETATM   18  H2  UNL     1      -3.112   2.971  -0.218  1.00  0.00           H  
HETATM   19  H3  UNL     1      -3.119   2.578   1.546  1.00  0.00           H  
HETATM   20  H4  UNL     1      -3.972   0.939   0.625  1.00  0.00           H  
HETATM   21  H5  UNL     1      -4.781  -1.333   0.451  1.00  0.00           H  
HETATM   22  H6  UNL     1      -3.158  -3.153   0.067  1.00  0.00           H  
HETATM   23  H7  UNL     1      -0.767  -2.646  -0.132  1.00  0.00           H  
HETATM   24  H8  UNL     1       1.077  -2.087   0.564  1.00  0.00           H  
HETATM   25  H9  UNL     1       0.981  -1.780  -1.180  1.00  0.00           H  
HETATM   26  H10 UNL     1       3.309  -1.704  -0.561  1.00  0.00           H  
HETATM   27  H11 UNL     1       3.255  -0.176  -2.268  1.00  0.00           H  
HETATM   28  H12 UNL     1       1.826   0.721  -1.543  1.00  0.00           H  
HETATM   29  H13 UNL     1       5.756   1.244   1.410  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   20
CONECT    5    6    6   21
CONECT    6    7   22
CONECT    7    8    8   23
CONECT    8    9
CONECT    9   10
CONECT   10   11   24   25
CONECT   11   12   16   26
CONECT   12   13   27   28
CONECT   13   14   14
CONECT   14   15   16
CONECT   15   29
END
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SMILES for HMDB0254452 (Mephenoxalone)

COC1=CC=CC=C1OCC1CN=C(O)O1
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INCHI for HMDB0254452 (Mephenoxalone)

InChI=1S/C11H13NO4/c1-14-9-4-2-3-5-10(9)15-7-8-6-12-11(13)16-8/h2-5,8H,6-7H2,1H3,(H,12,13)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
DorsiflexKegg
Will brand OF mephenoxaloneMeSH
MephenoxaloneMeSH
Chemical FormulaC11H13NO4
Average Molecular Weight223.228
Monoisotopic Molecular Weight223.084457903
IUPAC Name5-[(2-methoxyphenoxy)methyl]-4,5-dihydro-1,3-oxazol-2-ol
Traditional Namedorsiflex
CAS Registry NumberNot Available
SMILES
COC1=CC=CC=C1OCC1CN=C(O)O1
InChI Identifier
InChI=1S/C11H13NO4/c1-14-9-4-2-3-5-10(9)15-7-8-6-12-11(13)16-8/h2-5,8H,6-7H2,1H3,(H,12,13)
InChI KeyZMNSRFNUONFLSP-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenol ethers
Sub ClassAnisoles
Direct ParentAnisoles
Alternative Parents
Substituents
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Oxazolidinone
  • Oxazolidine
  • Carbamic acid ester
  • Carbonic acid derivative
  • Ether
  • Oxacycle
  • Azacycle
  • Organoheterocyclic compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Organic nitrogen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organopnictogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
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
logP0.92ALOGPS
logP1.97ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)3.73ChemAxon
pKa (Strongest Basic)1.29ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area60.28 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity56.49 m³·mol⁻¹ChemAxon
Polarizability22.43 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+147.26430932474
DeepCCS[M-H]-144.7230932474
DeepCCS[M-2H]-180.32630932474
DeepCCS[M+Na]+155.86430932474
AllCCS[M+H]+150.332859911
AllCCS[M+H-H2O]+146.232859911
AllCCS[M+NH4]+154.132859911
AllCCS[M+Na]+155.232859911
AllCCS[M-H]-151.332859911
AllCCS[M+Na-2H]-151.432859911
AllCCS[M+HCOO]-151.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
MEPHENOXALONECOC1=CC=CC=C1OCC1CN=C(O)O12983.8Standard polar33892256
MEPHENOXALONECOC1=CC=CC=C1OCC1CN=C(O)O11919.5Standard non polar33892256
MEPHENOXALONECOC1=CC=CC=C1OCC1CN=C(O)O11991.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Mephenoxalone EI-B (Non-derivatized)splash10-00di-8910000000-e3415068da48afc84e9d2017-09-12HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Mephenoxalone GC-MS (Non-derivatized) - 70eV, Positivesplash10-05dj-7900000000-eafcd23dd0b051b7398c2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Mephenoxalone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Mephenoxalone GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Mephenoxalone GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mephenoxalone 10V, Positive-QTOFsplash10-00di-2490000000-0c0121685148405219692016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mephenoxalone 20V, Positive-QTOFsplash10-0uk9-2940000000-add40755de59ce3af1f92016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mephenoxalone 40V, Positive-QTOFsplash10-0a4l-9400000000-cc2b4fd16db4b617d55b2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mephenoxalone 10V, Negative-QTOFsplash10-00di-5970000000-b5b561420c5946e2b1e02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mephenoxalone 20V, Negative-QTOFsplash10-05fr-3900000000-2bdd11c860d3d3e4bf352016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mephenoxalone 40V, Negative-QTOFsplash10-0a4l-8900000000-f0d2c81c4f628a9d1ca42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mephenoxalone 10V, Positive-QTOFsplash10-00di-0980000000-379a1e6f43d88c3204fd2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mephenoxalone 20V, Positive-QTOFsplash10-0pb9-9400000000-7591f573bcded5171df12021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mephenoxalone 40V, Positive-QTOFsplash10-0a4u-9100000000-6b1d9afa8e2587fafd142021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mephenoxalone 10V, Negative-QTOFsplash10-00di-3920000000-83dc2407fe790cd7b3232021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mephenoxalone 20V, Negative-QTOFsplash10-000x-9100000000-fa5802df474bf159738f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mephenoxalone 40V, Negative-QTOFsplash10-0a5c-9300000000-2e108db9ce3913a0c63b2021-10-12Wishart 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 IDDB13754
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID6021
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkMephenoxalone
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1407991
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 ]