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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 02:02:50 UTC

Update Date

2021-09-26 22:58:59 UTC

HMDB ID

HMDB0248617

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Artefenomel

Description

Artefenomel, also known as OZ439 CPD, belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. Based on a literature review a significant number of articles have been published on Artefenomel. This compound has been identified in human blood as reported by (PMID: 31557052 ). Artefenomel is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Artefenomel 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

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652309112104032D          

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   -1.5919   -1.9819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HMDB0248617
     RDKit          3D
Artefenomel
 73 79  0  0  0  0  0  0  0  0999 V2000
    2.0620    1.4117   -0.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309112104032D          

 34 40  0  0  0  0            999 V2000
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 26 27  1  0  0  0  0
 23 31  1  0  0  0  0
 28 29  1  0  0  0  0
 24 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 27 28  1  0  0  0  0
 31 32  1  0  0  0  0
 24 25  1  0  0  0  0
 23 33  1  0  0  0  0
 33 34  1  0  0  0  0
  3 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248617

> <DATABASE_NAME>
hmdb

> <SMILES>
C(CN1CCOCC1)OC1=CC=C(C=C1)C1CCC2(CC1)OOC1(O2)C2CC3CC(C2)CC1C3

> <INCHI_IDENTIFIER>
InChI=1S/C28H39NO5/c1-3-26(31-14-11-29-9-12-30-13-10-29)4-2-22(1)23-5-7-27(8-6-23)32-28(34-33-27)24-16-20-15-21(18-24)19-25(28)17-20/h1-4,20-21,23-25H,5-19H2

> <INCHI_KEY>
XLCNVWUKICLURR-UHFFFAOYSA-N

> <FORMULA>
C28H39NO5

> <MOLECULAR_WEIGHT>
469.622

> <EXACT_MASS>
469.28282336

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
53.74171795888353

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[2-(4-{dispiro[adamantane-2,2'-[1,3,5]trioxolane-4',1''-cyclohexane]-4''-yl}phenoxy)ethyl]morpholine

> <ALOGPS_LOGP>
4.51

> <JCHEM_LOGP>
5.443319099666665

> <ALOGPS_LOGS>
-6.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
6.706019232609399

> <JCHEM_POLAR_SURFACE_AREA>
49.39

> <JCHEM_REFRACTIVITY>
128.5143

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.67e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[2-(4-{dispiro[adamantane-2,2'-[1,3,5]trioxolane-4',1''-cyclohexane]-4''-yl}phenoxy)ethyl]morpholine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248617
     RDKit          3D
Artefenomel
 73 79  0  0  0  0  0  0  0  0999 V2000
    2.0620    1.4117   -0.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9423    0.6310    0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0778   -0.7379    0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0679   -1.6609    0.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8500   -1.5521   -1.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2071   -2.1617   -1.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9352   -1.5240    0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2413   -2.0022    1.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8769   -1.3257    1.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7108   -0.1549    0.0782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8008    0.3887   -0.3821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8385   -0.5095   -0.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2859   -1.7318    0.1458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6186    0.0538    1.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8748    1.5081    0.7194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7358    1.6400   -0.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0465    0.9705   -0.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7922   -0.4950    0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8975   -0.6954    1.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0614   -1.1528   -1.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7277   -0.4941   -1.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0201    0.9776   -1.6736 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3454   -1.2509    0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4778   -0.4777   -0.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3639    0.8888   -0.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3978    1.7705   -0.2823 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7601    1.6037   -0.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4270    1.0122    0.8296 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8544    0.8626    0.6824 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2378   -0.1179   -0.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7331   -0.3508   -0.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2889    0.4510    0.8573 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0462    1.8046    0.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5556    2.1005    0.5251 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053    2.4830   -0.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0557    1.1038    0.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3000   -2.6865    0.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9247   -0.5009   -1.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2642   -2.1035   -1.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7436   -1.8970   -1.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1405   -3.2659   -0.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7819   -1.7098    2.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1336   -3.1110    1.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2902   -1.6927    2.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0538   -0.2623    1.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0157   -0.0222    1.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3701    1.9678    1.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9259    2.0357    0.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8141    2.7084   -0.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4968    1.3846    0.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7826    1.0491   -1.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7396   -0.9913    0.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6413   -1.7828    1.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3720   -0.3533    2.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9569   -2.2230   -0.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6458   -0.9970   -2.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2484   -0.9341   -2.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6764    1.0416   -2.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0975    1.5271   -1.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4587   -2.3462    0.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4578   -0.9594   -0.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9723    1.0459   -1.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2009    2.6280   -0.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    1.7158    1.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0310    0.0514    1.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0776    0.2091   -1.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6832   -1.0505   -0.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2893   -0.1636   -1.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8953   -1.4074    0.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3846    2.3250    1.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6238    2.1294   -0.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2063    2.8204    1.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4264    2.5548   -0.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
  3 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 25  1  1  0
 34 29  1  0
  9  4  1  0
 21 12  1  0
 13  7  1  0
 19 14  1  0
 22 16  1  0
  1 35  1  0
  2 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
 14 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  0
 17 50  1  0
 17 51  1  0
 18 52  1  0
 19 53  1  0
 19 54  1  0
 20 55  1  0
 20 56  1  0
 21 57  1  0
 22 58  1  0
 22 59  1  0
 23 60  1  0
 24 61  1  0
 27 62  1  0
 27 63  1  0
 28 64  1  0
 28 65  1  0
 30 66  1  0
 30 67  1  0
 31 68  1  0
 31 69  1  0
 33 70  1  0
 33 71  1  0
 34 72  1  0
 34 73  1  0
M  END

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      -4.495  -3.927   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.972  -3.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.013  -4.905   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.578  -6.338   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.101  -6.565   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.059  -5.360   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.582  -5.587   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.147  -7.020   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.670  -7.247   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -9.629  -6.042   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -9.064  -4.609   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -7.541  -4.382   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0     -11.152  -6.270   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0     -12.110  -5.064   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -13.633  -5.292   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0     -14.592  -4.086   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0     -16.115  -4.314   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -17.073  -3.108   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0     -16.509  -1.676   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0     -14.986  -1.448   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -14.027  -2.654   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.302  -3.539   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.217  -3.793   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.590  -3.096   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.590  -1.701   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.429  -0.225   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.802  -0.923   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.802  -2.318   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.963  -3.793   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.429  -3.016   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.056  -2.318   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.056  -0.923   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       0.445  -5.317   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -0.934  -6.004   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   22   34                                             
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11    7                                                       
CONECT   13   10   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   16                                                       
CONECT   22    3   23                                                       
CONECT   23   22   24   31   33                                             
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   32                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28   24                                                       
CONECT   30   28   31                                                       
CONECT   31   30   23   32                                                  
CONECT   32   31   26                                                       
CONECT   33   23   34                                                       
CONECT   34   33    3                                                       
MASTER        0    0    0    0    0    0    0    0   34    0   80    0
END

COMPND    HMDB0248617
HETATM    1  C1  UNL     1       2.062   1.412  -0.087  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.942   0.631   0.037  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.078  -0.738   0.097  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.068  -1.661   0.221  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.850  -1.552  -1.066  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.207  -2.162  -1.003  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.935  -1.524   0.162  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.241  -2.002   1.421  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.877  -1.326   1.437  1.00  0.00           C  
HETATM   10  O1  UNL     1      -2.711  -0.155   0.078  1.00  0.00           O  
HETATM   11  O2  UNL     1      -3.801   0.389  -0.382  1.00  0.00           O  
HETATM   12  C10 UNL     1      -4.838  -0.510  -0.153  1.00  0.00           C  
HETATM   13  O3  UNL     1      -4.286  -1.732   0.146  1.00  0.00           O  
HETATM   14  C11 UNL     1      -5.619   0.054   1.041  1.00  0.00           C  
HETATM   15  C12 UNL     1      -5.875   1.508   0.719  1.00  0.00           C  
HETATM   16  C13 UNL     1      -6.736   1.640  -0.510  1.00  0.00           C  
HETATM   17  C14 UNL     1      -8.047   0.970  -0.231  1.00  0.00           C  
HETATM   18  C15 UNL     1      -7.792  -0.495   0.023  1.00  0.00           C  
HETATM   19  C16 UNL     1      -6.898  -0.695   1.247  1.00  0.00           C  
HETATM   20  C17 UNL     1      -7.061  -1.153  -1.142  1.00  0.00           C  
HETATM   21  C18 UNL     1      -5.728  -0.494  -1.355  1.00  0.00           C  
HETATM   22  C19 UNL     1      -6.020   0.978  -1.674  1.00  0.00           C  
HETATM   23  C20 UNL     1       2.345  -1.251   0.030  1.00  0.00           C  
HETATM   24  C21 UNL     1       3.478  -0.478  -0.095  1.00  0.00           C  
HETATM   25  C22 UNL     1       3.364   0.889  -0.157  1.00  0.00           C  
HETATM   26  O4  UNL     1       4.398   1.770  -0.282  1.00  0.00           O  
HETATM   27  C23 UNL     1       5.760   1.604  -0.356  1.00  0.00           C  
HETATM   28  C24 UNL     1       6.427   1.012   0.830  1.00  0.00           C  
HETATM   29  N1  UNL     1       7.854   0.863   0.682  1.00  0.00           N  
HETATM   30  C25 UNL     1       8.238  -0.118  -0.288  1.00  0.00           C  
HETATM   31  C26 UNL     1       9.733  -0.351  -0.130  1.00  0.00           C  
HETATM   32  O5  UNL     1      10.289   0.451   0.857  1.00  0.00           O  
HETATM   33  C27 UNL     1      10.046   1.805   0.652  1.00  0.00           C  
HETATM   34  C28 UNL     1       8.556   2.100   0.525  1.00  0.00           C  
HETATM   35  H1  UNL     1       1.905   2.483  -0.131  1.00  0.00           H  
HETATM   36  H2  UNL     1      -0.056   1.104   0.089  1.00  0.00           H  
HETATM   37  H3  UNL     1       0.300  -2.686   0.323  1.00  0.00           H  
HETATM   38  H4  UNL     1      -0.925  -0.501  -1.433  1.00  0.00           H  
HETATM   39  H5  UNL     1      -0.264  -2.104  -1.840  1.00  0.00           H  
HETATM   40  H6  UNL     1      -2.744  -1.897  -1.927  1.00  0.00           H  
HETATM   41  H7  UNL     1      -2.141  -3.266  -0.842  1.00  0.00           H  
HETATM   42  H8  UNL     1      -2.782  -1.710   2.336  1.00  0.00           H  
HETATM   43  H9  UNL     1      -2.134  -3.111   1.332  1.00  0.00           H  
HETATM   44  H10 UNL     1      -0.290  -1.693   2.326  1.00  0.00           H  
HETATM   45  H11 UNL     1      -1.054  -0.262   1.595  1.00  0.00           H  
HETATM   46  H12 UNL     1      -5.016  -0.022   1.963  1.00  0.00           H  
HETATM   47  H13 UNL     1      -6.370   1.968   1.587  1.00  0.00           H  
HETATM   48  H14 UNL     1      -4.926   2.036   0.543  1.00  0.00           H  
HETATM   49  H15 UNL     1      -6.814   2.708  -0.755  1.00  0.00           H  
HETATM   50  H16 UNL     1      -8.497   1.385   0.682  1.00  0.00           H  
HETATM   51  H17 UNL     1      -8.783   1.049  -1.041  1.00  0.00           H  
HETATM   52  H18 UNL     1      -8.740  -0.991   0.228  1.00  0.00           H  
HETATM   53  H19 UNL     1      -6.641  -1.783   1.246  1.00  0.00           H  
HETATM   54  H20 UNL     1      -7.372  -0.353   2.165  1.00  0.00           H  
HETATM   55  H21 UNL     1      -6.957  -2.223  -0.888  1.00  0.00           H  
HETATM   56  H22 UNL     1      -7.646  -0.997  -2.084  1.00  0.00           H  
HETATM   57  H23 UNL     1      -5.248  -0.934  -2.233  1.00  0.00           H  
HETATM   58  H24 UNL     1      -6.676   1.042  -2.569  1.00  0.00           H  
HETATM   59  H25 UNL     1      -5.097   1.527  -1.892  1.00  0.00           H  
HETATM   60  H26 UNL     1       2.459  -2.346   0.078  1.00  0.00           H  
HETATM   61  H27 UNL     1       4.458  -0.959  -0.158  1.00  0.00           H  
HETATM   62  H28 UNL     1       5.972   1.046  -1.302  1.00  0.00           H  
HETATM   63  H29 UNL     1       6.201   2.628  -0.567  1.00  0.00           H  
HETATM   64  H30 UNL     1       6.278   1.716   1.701  1.00  0.00           H  
HETATM   65  H31 UNL     1       6.031   0.051   1.153  1.00  0.00           H  
HETATM   66  H32 UNL     1       8.078   0.209  -1.340  1.00  0.00           H  
HETATM   67  H33 UNL     1       7.683  -1.051  -0.083  1.00  0.00           H  
HETATM   68  H34 UNL     1      10.289  -0.164  -1.064  1.00  0.00           H  
HETATM   69  H35 UNL     1       9.895  -1.407   0.203  1.00  0.00           H  
HETATM   70  H36 UNL     1      10.385   2.325   1.588  1.00  0.00           H  
HETATM   71  H37 UNL     1      10.624   2.129  -0.219  1.00  0.00           H  
HETATM   72  H38 UNL     1       8.206   2.820   1.293  1.00  0.00           H  
HETATM   73  H39 UNL     1       8.426   2.555  -0.497  1.00  0.00           H  
CONECT    1    2    2   25   35
CONECT    2    3   36
CONECT    3    4   23   23
CONECT    4    5    9   37
CONECT    5    6   38   39
CONECT    6    7   40   41
CONECT    7    8   10   13
CONECT    8    9   42   43
CONECT    9   44   45
CONECT   10   11
CONECT   11   12
CONECT   12   13   14   21
CONECT   14   15   19   46
CONECT   15   16   47   48
CONECT   16   17   22   49
CONECT   17   18   50   51
CONECT   18   19   20   52
CONECT   19   53   54
CONECT   20   21   55   56
CONECT   21   22   57
CONECT   22   58   59
CONECT   23   24   60
CONECT   24   25   25   61
CONECT   25   26
CONECT   26   27
CONECT   27   28   62   63
CONECT   28   29   64   65
CONECT   29   30   34
CONECT   30   31   66   67
CONECT   31   32   68   69
CONECT   32   33
CONECT   33   34   70   71
CONECT   34   72   73
END

HMDB0248617
     RDKit          3D
Artefenomel
 73 79  0  0  0  0  0  0  0  0999 V2000
    2.0620    1.4117   -0.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9423    0.6310    0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0778   -0.7379    0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0679   -1.6609    0.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8500   -1.5521   -1.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2071   -2.1617   -1.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9352   -1.5240    0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2413   -2.0022    1.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8769   -1.3257    1.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7108   -0.1549    0.0782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8008    0.3887   -0.3821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8385   -0.5095   -0.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2859   -1.7318    0.1458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6186    0.0538    1.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8748    1.5081    0.7194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7358    1.6400   -0.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0465    0.9705   -0.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7922   -0.4950    0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8975   -0.6954    1.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0614   -1.1528   -1.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7277   -0.4941   -1.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0201    0.9776   -1.6736 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3454   -1.2509    0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4778   -0.4777   -0.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3639    0.8888   -0.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3978    1.7705   -0.2823 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7601    1.6037   -0.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4270    1.0122    0.8296 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8544    0.8626    0.6824 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2378   -0.1179   -0.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7331   -0.3508   -0.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2889    0.4510    0.8573 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0462    1.8046    0.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5556    2.1005    0.5251 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053    2.4830   -0.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0557    1.1038    0.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3000   -2.6865    0.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9247   -0.5009   -1.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2642   -2.1035   -1.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7436   -1.8970   -1.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1405   -3.2659   -0.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7819   -1.7098    2.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1336   -3.1110    1.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2902   -1.6927    2.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0538   -0.2623    1.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0157   -0.0222    1.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3701    1.9678    1.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9259    2.0357    0.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8141    2.7084   -0.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4968    1.3846    0.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7826    1.0491   -1.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7396   -0.9913    0.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6413   -1.7828    1.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3720   -0.3533    2.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9569   -2.2230   -0.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6458   -0.9970   -2.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2484   -0.9341   -2.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6764    1.0416   -2.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0975    1.5271   -1.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4587   -2.3462    0.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4578   -0.9594   -0.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9723    1.0459   -1.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2009    2.6280   -0.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    1.7158    1.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0310    0.0514    1.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0776    0.2091   -1.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6832   -1.0505   -0.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2893   -0.1636   -1.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8953   -1.4074    0.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3846    2.3250    1.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6238    2.1294   -0.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2063    2.8204    1.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4264    2.5548   -0.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
  3 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 25  1  1  0
 34 29  1  0
  9  4  1  0
 21 12  1  0
 13  7  1  0
 19 14  1  0
 22 16  1  0
  1 35  1  0
  2 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
 14 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  0
 17 50  1  0
 17 51  1  0
 18 52  1  0
 19 53  1  0
 19 54  1  0
 20 55  1  0
 20 56  1  0
 21 57  1  0
 22 58  1  0
 22 59  1  0
 23 60  1  0
 24 61  1  0
 27 62  1  0
 27 63  1  0
 28 64  1  0
 28 65  1  0
 30 66  1  0
 30 67  1  0
 31 68  1  0
 31 69  1  0
 33 70  1  0
 33 71  1  0
 34 72  1  0
 34 73  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
OZ439 CPD	MeSH

Chemical Formula

C₂₈H₃₉NO₅

Average Molecular Weight

469.622

Monoisotopic Molecular Weight

469.28282336

IUPAC Name

4-[2-(4-{dispiro[adamantane-2,2'-[1,3,5]trioxolane-4',1''-cyclohexane]-4''-yl}phenoxy)ethyl]morpholine

Traditional Name

4-[2-(4-{dispiro[adamantane-2,2'-[1,3,5]trioxolane-4',1''-cyclohexane]-4''-yl}phenoxy)ethyl]morpholine

CAS Registry Number

Not Available

SMILES

C(CN1CCOCC1)OC1=CC=C(C=C1)C1CCC2(CC1)OOC1(O2)C2CC3CC(C2)CC1C3

InChI Identifier

InChI=1S/C28H39NO5/c1-3-26(31-14-11-29-9-12-30-13-10-29)4-2-22(1)23-5-7-27(8-6-23)32-28(34-33-27)24-16-20-15-21(18-24)19-25(28)17-20/h1-4,20-21,23-25H,5-19H2

InChI Key

XLCNVWUKICLURR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenol ethers

Sub Class

Not Available

Direct Parent

Phenol ethers

Alternative Parents

Substituents

Phenoxy compound
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
Morpholine
Oxazinane
1,2,4-trioxolane
Tertiary amine
Dialkyl peroxide
Tertiary aliphatic amine
Dialkyl ether
Ether
Oxacycle
Azacycle
Organoheterocyclic compound
Organonitrogen compound
Organopnictogen compound
Amine
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.51	ALOGPS
logP	5.44	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Basic)	6.71	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	49.39 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	128.51 m³·mol⁻¹	ChemAxon
Polarizability	53.74 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	207.207	30932474
DeepCCS	[M-H]-	204.849	30932474
DeepCCS	[M-2H]-	238.688	30932474
DeepCCS	[M+Na]+	213.915	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Artefenomel	C(CN1CCOCC1)OC1=CC=C(C=C1)C1CCC2(CC1)OOC1(O2)C2CC3CC(C2)CC1C3	3355.1	Standard polar	33892256
Artefenomel	C(CN1CCOCC1)OC1=CC=C(C=C1)C1CCC2(CC1)OOC1(O2)C2CC3CC(C2)CC1C3	3669.7	Standard non polar	33892256
Artefenomel	C(CN1CCOCC1)OC1=CC=C(C=C1)C1CCC2(CC1)OOC1(O2)C2CC3CC(C2)CC1C3	3785.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Artefenomel GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-2974000000-15c469d295eeae92707e	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Artefenomel GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artefenomel 10V, Positive-QTOF	splash10-00di-0000900000-3ef487a30eb092f57468	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artefenomel 20V, Positive-QTOF	splash10-00di-0212900000-45eb4a94dfe7249f566d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artefenomel 40V, Positive-QTOF	splash10-03n9-3903400000-5f3d8810bd790ae79fba	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artefenomel 10V, Negative-QTOF	splash10-014i-0000900000-3c8359c5f9f6e77f6adb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artefenomel 20V, Negative-QTOF	splash10-0aos-0709500000-96ce19c1292140965995	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artefenomel 40V, Negative-QTOF	splash10-0aor-0609000000-370c5941186e27974b27	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

29410403

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24999143

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 ]

Showing metabocard for Artefenomel (HMDB0248617)

MOL for HMDB0248617 (Artefenomel)

3D MOL for HMDB0248617 (Artefenomel)

3D SDF for HMDB0248617 (Artefenomel)

3D-SDF for HMDB0248617 (Artefenomel)

PDB for HMDB0248617 (Artefenomel)

3D PDB for HMDB0248617 (Artefenomel)

SMILES for HMDB0248617 (Artefenomel)

INCHI for HMDB0248617 (Artefenomel)

Structure for HMDB0248617 (Artefenomel)

3D Structure for HMDB0248617 (Artefenomel)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra