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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:25:32 UTC

Update Date

2021-09-26 23:04:03 UTC

HMDB ID

HMDB0251802

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Endothion

Description

ENDOTHION belongs to the class of organic compounds known as pyranones and derivatives. Pyranones and derivatives are compounds containing a pyran ring which bears a ketone. ENDOTHION is an extremely weak basic (essentially neutral) compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Endothion is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Endothion 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

HMDB0251802
     RDKit          3D
Endothion
 30 30  0  0  0  0  0  0  0  0999 V2000
    5.8728    0.8638   -1.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0912   -0.2960   -1.3340 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8201   -0.2743   -0.8083 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1427    0.8534   -0.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9129    0.7988    0.0728 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2749   -0.3146    0.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0812   -0.3587    0.7917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3675   -0.2429   -0.4838 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2352   -0.3243    0.5170 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.6539   -1.7868    0.5418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3892    0.6119   -0.2849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1180   -0.2433   -1.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0508    0.1647    2.1233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8267    1.2624    2.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8860   -1.4958   -0.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1799   -1.4938   -0.6529 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7208   -2.5764   -0.9719 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6904    1.2719   -2.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6583    1.6335   -0.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9632    0.5991   -1.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    1.8093   -0.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2833   -1.3192    1.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2403    0.4408    1.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7482   -0.1017   -2.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1964   -0.0079   -1.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9795   -1.2932   -0.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8794    0.8959    2.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7402    1.9907    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4208    1.6867    3.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3550   -2.4163    0.0171 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
  9 13  1  0
 13 14  1  0
  6 15  2  0
 15 16  1  0
 16 17  2  0
 16  3  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  4 21  1  0
  7 22  1  0
  7 23  1  0
 12 24  1  0
 12 25  1  0
 12 26  1  0
 14 27  1  0
 14 28  1  0
 14 29  1  0
 15 30  1  0
M  END


  Mrv1572004191601202D          

 17 17  0  0  0  0            999 V2000
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.5855    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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
    1.4289   -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
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  7  4  2  0  0  0  0
  7  6  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
  9  8  1  0  0  0  0
 10  8  2  0  0  0  0
 12  1  1  0  0  0  0
 12  9  1  0  0  0  0
 13  2  1  0  0  0  0
 14  3  1  0  0  0  0
 15  5  1  0  0  0  0
 15  7  1  0  0  0  0
 16 11  2  0  0  0  0
 16 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17  6  1  0  0  0  0
 17 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251802

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=COC(CSP(=O)(OC)OC)=CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H13O6PS/c1-12-9-5-15-7(4-8(9)10)6-17-16(11,13-2)14-3/h4-5H,6H2,1-3H3

> <INCHI_KEY>
YCAGGFXSFQFVQL-UHFFFAOYSA-N

> <FORMULA>
C9H13O6PS

> <MOLECULAR_WEIGHT>
280.23

> <EXACT_MASS>
280.017046311

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
25.679233920332457

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
dimethyl {[(5-methoxy-4-oxo-4H-pyran-2-yl)methyl]sulfanyl}phosphonate

> <ALOGPS_LOGP>
0.41

> <JCHEM_LOGP>
0.5109433726666668

> <ALOGPS_LOGS>
-1.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.817988959661597

> <JCHEM_POLAR_SURFACE_AREA>
71.06000000000002

> <JCHEM_REFRACTIVITY>
66.46370000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.12e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
endothion

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251802
     RDKit          3D
Endothion
 30 30  0  0  0  0  0  0  0  0999 V2000
    5.8728    0.8638   -1.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0912   -0.2960   -1.3340 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8201   -0.2743   -0.8083 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1427    0.8534   -0.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9129    0.7988    0.0728 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2749   -0.3146    0.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0812   -0.3587    0.7917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3675   -0.2429   -0.4838 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2352   -0.3243    0.5170 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.6539   -1.7868    0.5418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3892    0.6119   -0.2849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1180   -0.2433   -1.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0508    0.1647    2.1233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8267    1.2624    2.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8860   -1.4958   -0.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1799   -1.4938   -0.6529 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7208   -2.5764   -0.9719 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6904    1.2719   -2.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6583    1.6335   -0.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9632    0.5991   -1.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    1.8093   -0.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2833   -1.3192    1.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2403    0.4408    1.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7482   -0.1017   -2.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1964   -0.0079   -1.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9795   -1.2932   -0.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8794    0.8959    2.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7402    1.9907    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4208    1.6867    3.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3550   -2.4163    0.0171 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
  9 13  1  0
 13 14  1  0
  6 15  2  0
 15 16  1  0
 16 17  2  0
 16  3  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  4 21  1  0
  7 22  1  0
  7 23  1  0
 12 24  1  0
 12 25  1  0
 12 26  1  0
 14 27  1  0
 14 28  1  0
 14 29  1  0
 15 30  1  0
M  END

HEADER    PROTEIN                                 19-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-16         0                                  
HETATM    1  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.310   4.826   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   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       1.334   3.850   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       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -1.540   6.160   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       0.000   7.700   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       1.540   6.160   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   16  P   UNK     0       0.000   6.160   0.000  0.00  0.00           P+0
HETATM   17  S   UNK     0       0.000   4.620   0.000  0.00  0.00           S+0
CONECT    1   12                                                            
CONECT    2   13                                                            
CONECT    3   14                                                            
CONECT    4    7    8                                                       
CONECT    5    9   15                                                       
CONECT    6    7   17                                                       
CONECT    7    4    6   15                                                  
CONECT    8    4    9   10                                                  
CONECT    9    5    8   12                                                  
CONECT   10    8                                                            
CONECT   11   16                                                            
CONECT   12    1    9                                                       
CONECT   13    2   16                                                       
CONECT   14    3   16                                                       
CONECT   15    5    7                                                       
CONECT   16   11   13   14   17                                             
CONECT   17    6   16                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   34    0
END

COMPND    HMDB0251802
HETATM    1  C1  UNL     1       5.873   0.864  -1.553  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.091  -0.296  -1.334  1.00  0.00           O  
HETATM    3  C2  UNL     1       3.820  -0.274  -0.808  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.143   0.853  -0.429  1.00  0.00           C  
HETATM    5  O2  UNL     1       1.913   0.799   0.073  1.00  0.00           O  
HETATM    6  C4  UNL     1       1.275  -0.315   0.237  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.081  -0.359   0.792  1.00  0.00           C  
HETATM    8  S1  UNL     1      -1.368  -0.243  -0.484  1.00  0.00           S  
HETATM    9  P1  UNL     1      -3.235  -0.324   0.517  1.00  0.00           P  
HETATM   10  O3  UNL     1      -3.654  -1.787   0.542  1.00  0.00           O  
HETATM   11  O4  UNL     1      -4.389   0.612  -0.285  1.00  0.00           O  
HETATM   12  C6  UNL     1      -5.118  -0.243  -1.111  1.00  0.00           C  
HETATM   13  O5  UNL     1      -3.051   0.165   2.123  1.00  0.00           O  
HETATM   14  C7  UNL     1      -3.827   1.262   2.443  1.00  0.00           C  
HETATM   15  C8  UNL     1       1.886  -1.496  -0.120  1.00  0.00           C  
HETATM   16  C9  UNL     1       3.180  -1.494  -0.653  1.00  0.00           C  
HETATM   17  O6  UNL     1       3.721  -2.576  -0.972  1.00  0.00           O  
HETATM   18  H1  UNL     1       5.690   1.272  -2.590  1.00  0.00           H  
HETATM   19  H2  UNL     1       5.658   1.634  -0.809  1.00  0.00           H  
HETATM   20  H3  UNL     1       6.963   0.599  -1.552  1.00  0.00           H  
HETATM   21  H4  UNL     1       3.643   1.809  -0.550  1.00  0.00           H  
HETATM   22  H5  UNL     1      -0.283  -1.319   1.345  1.00  0.00           H  
HETATM   23  H6  UNL     1      -0.240   0.441   1.570  1.00  0.00           H  
HETATM   24  H7  UNL     1      -4.748  -0.102  -2.158  1.00  0.00           H  
HETATM   25  H8  UNL     1      -6.196  -0.008  -1.031  1.00  0.00           H  
HETATM   26  H9  UNL     1      -4.979  -1.293  -0.818  1.00  0.00           H  
HETATM   27  H10 UNL     1      -4.879   0.896   2.581  1.00  0.00           H  
HETATM   28  H11 UNL     1      -3.740   1.991   1.630  1.00  0.00           H  
HETATM   29  H12 UNL     1      -3.421   1.687   3.386  1.00  0.00           H  
HETATM   30  H13 UNL     1       1.355  -2.416   0.017  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3
CONECT    3    4    4   16
CONECT    4    5   21
CONECT    5    6
CONECT    6    7   15   15
CONECT    7    8   22   23
CONECT    8    9
CONECT    9   10   10   11   13
CONECT   11   12
CONECT   12   24   25   26
CONECT   13   14
CONECT   14   27   28   29
CONECT   15   16   30
CONECT   16   17   17
END

HMDB0251802
     RDKit          3D
Endothion
 30 30  0  0  0  0  0  0  0  0999 V2000
    5.8728    0.8638   -1.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0912   -0.2960   -1.3340 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8201   -0.2743   -0.8083 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1427    0.8534   -0.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9129    0.7988    0.0728 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2749   -0.3146    0.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0812   -0.3587    0.7917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3675   -0.2429   -0.4838 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2352   -0.3243    0.5170 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.6539   -1.7868    0.5418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3892    0.6119   -0.2849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1180   -0.2433   -1.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0508    0.1647    2.1233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8267    1.2624    2.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8860   -1.4958   -0.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1799   -1.4938   -0.6529 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7208   -2.5764   -0.9719 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6904    1.2719   -2.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6583    1.6335   -0.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9632    0.5991   -1.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    1.8093   -0.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2833   -1.3192    1.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2403    0.4408    1.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7482   -0.1017   -2.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1964   -0.0079   -1.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9795   -1.2932   -0.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8794    0.8959    2.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7402    1.9907    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4208    1.6867    3.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3550   -2.4163    0.0171 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
  9 13  1  0
 13 14  1  0
  6 15  2  0
 15 16  1  0
 16 17  2  0
 16  3  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  4 21  1  0
  7 22  1  0
  7 23  1  0
 12 24  1  0
 12 25  1  0
 12 26  1  0
 14 27  1  0
 14 28  1  0
 14 29  1  0
 15 30  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Dimethyl {[(5-methoxy-4-oxo-4H-pyran-2-yl)methyl]sulfanyl}phosphonic acid	Generator
Dimethyl {[(5-methoxy-4-oxo-4H-pyran-2-yl)methyl]sulphanyl}phosphonate	Generator
Dimethyl {[(5-methoxy-4-oxo-4H-pyran-2-yl)methyl]sulphanyl}phosphonic acid	Generator

Chemical Formula

C₉H₁₃O₆PS

Average Molecular Weight

280.23

Monoisotopic Molecular Weight

280.017046311

IUPAC Name

dimethyl {[(5-methoxy-4-oxo-4H-pyran-2-yl)methyl]sulfanyl}phosphonate

Traditional Name

endothion

CAS Registry Number

Not Available

SMILES

COC1=COC(CSP(=O)(OC)OC)=CC1=O

InChI Identifier

InChI=1S/C9H13O6PS/c1-12-9-5-15-7(4-8(9)10)6-17-16(11,13-2)14-3/h4-5H,6H2,1-3H3

InChI Key

YCAGGFXSFQFVQL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyranones and derivatives. Pyranones and derivatives are compounds containing a pyran ring which bears a ketone.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrans

Sub Class

Pyranones and derivatives

Direct Parent

Pyranones and derivatives

Alternative Parents

Substituents

Pyranone
Alkyl aryl ether
Heteroaromatic compound
Cyclic ketone
Oxacycle
Sulfenyl compound
Organothiophosphorus compound
Ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

pyranone (CHEBI:82121 )
Organophosphorus insecticides (C18982 )

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	0.41	ALOGPS
logP	0.51	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	71.06 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	66.46 m³·mol⁻¹	ChemAxon
Polarizability	25.68 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	154.059	30932474
DeepCCS	[M-H]-	151.263	30932474
DeepCCS	[M-2H]-	187.048	30932474
DeepCCS	[M+Na]+	162.755	30932474
AllCCS	[M+H]+	158.1	32859911
AllCCS	[M+H-H2O]+	154.7	32859911
AllCCS	[M+NH4]+	161.3	32859911
AllCCS	[M+Na]+	162.2	32859911
AllCCS	[M-H]-	158.5	32859911
AllCCS	[M+Na-2H]-	159.0	32859911
AllCCS	[M+HCOO]-	159.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Endothion	COC1=COC(CSP(=O)(OC)OC)=CC1=O	2944.9	Standard polar	33892256
Endothion	COC1=COC(CSP(=O)(OC)OC)=CC1=O	2032.0	Standard non polar	33892256
Endothion	COC1=COC(CSP(=O)(OC)OC)=CC1=O	2128.5	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 - Endothion GC-MS (Non-derivatized) - 70eV, Positive	splash10-0gw0-4970000000-d948979e64352aa388cd	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Endothion 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 - Endothion 10V, Positive-QTOF	splash10-001i-0290000000-71de8f57f70a2cbf7a2b	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Endothion 20V, Positive-QTOF	splash10-0089-0490000000-a4a175461ee4b1f233a1	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Endothion 40V, Positive-QTOF	splash10-006x-2910000000-824ff1dac848c53609ec	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Endothion 10V, Negative-QTOF	splash10-004i-0090000000-1c11c27e18857f336817	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Endothion 20V, Negative-QTOF	splash10-0006-9160000000-20912b885c90e73845a9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Endothion 40V, Negative-QTOF	splash10-0a4i-9110000000-8f267aa09900db91cd50	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Endothion 10V, Positive-QTOF	splash10-001r-0890000000-1802e9bde94cc6f39fae	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Endothion 20V, Positive-QTOF	splash10-000i-2900000000-75b1adb22a20108d13ff	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Endothion 40V, Positive-QTOF	splash10-0adi-7900000000-1998cc307f228fe6e88b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Endothion 10V, Negative-QTOF	splash10-0006-0930000000-eb5cce87f2618cbd80a3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Endothion 20V, Negative-QTOF	splash10-052f-0900000000-87a19e9574789a0d6d1d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Endothion 40V, Negative-QTOF	splash10-0a4l-6900000000-cc9306f276f7202beb1d	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	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

Not Available

KEGG Compound ID

C18982

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

17717

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 Endothion (HMDB0251802)

MOL for HMDB0251802 (Endothion)

3D MOL for HMDB0251802 (Endothion)

3D SDF for HMDB0251802 (Endothion)

3D-SDF for HMDB0251802 (Endothion)

PDB for HMDB0251802 (Endothion)

3D PDB for HMDB0251802 (Endothion)

SMILES for HMDB0251802 (Endothion)

INCHI for HMDB0251802 (Endothion)

Structure for HMDB0251802 (Endothion)

3D Structure for HMDB0251802 (Endothion)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra