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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:49:59 UTC

Update Date

2022-03-07 02:53:22 UTC

HMDB ID

HMDB0032472

Secondary Accession Numbers

HMDB32472

Metabolite Identification

Common Name

Polyethylene, oxidized

Description

Polyethylene, oxidized, also known as oxidized polyethylene, belongs to the class of organic compounds known as medium-chain keto acids and derivatives. These are keto acids with a 6 to 12 carbon atoms long side chain. Based on a literature review a small amount of articles have been published on Polyethylene, oxidized.

Structure

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

HMDB0032472
     RDKit          3D
Polyethylene, oxidized
 37 36  0  0  0  0  0  0  0  0999 V2000
    1.8196   -2.5546    0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908   -1.1591   -0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8204   -0.3323    0.9860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1830    0.0722    1.9337 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2509    0.0113    0.8778 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4310    1.3801    0.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8779    1.6999    0.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7153    0.8955    0.5841 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2146    2.8998   -0.4956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2844   -1.3068    0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6809   -2.0936   -1.0637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0371   -0.0137    0.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5402   -0.2072    0.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2010    1.1584    0.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7069    1.0566    0.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3156    0.3848   -0.8580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9504    0.7857   -1.9654 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4062   -2.7567   -0.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0163   -3.3343    0.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3956   -2.6720    0.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5125   -0.7097   -1.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8466   -0.7088    0.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7238    0.0213    1.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8978    2.1157    0.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0086    1.2871   -0.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6913    3.1669   -1.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5121   -1.8875    0.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5178   -2.5614   -0.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7295    0.6916    0.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8598    0.5057   -0.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9093   -0.8189   -0.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8157   -0.7625    1.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8093    1.6843    1.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9328    1.7296   -0.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0412    0.6467    1.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1113    2.1078    0.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0466   -0.4218   -0.7690 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  2 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  9 26  1  0
 10 27  1  0
 11 28  1  0
 12 29  1  0
 12 30  1  0
 13 31  1  0
 13 32  1  0
 14 33  1  0
 14 34  1  0
 15 35  1  0
 15 36  1  0
 16 37  1  0
M  END


  Mrv0541 05061306322D          

 17 16  0  0  0  0            999 V2000
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    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
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    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
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  7  6  1  0  0  0  0
  8  4  1  0  0  0  0
  9  1  1  0  0  0  0
 10  5  1  0  0  0  0
 10  9  1  0  0  0  0
 11  6  1  0  0  0  0
 11  9  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  2  0  0  0  0
 14 10  1  0  0  0  0
 15 11  2  0  0  0  0
 16 12  2  0  0  0  0
 17 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032472

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C(O)CCCCC=O)C(=O)CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H20O5/c1-9(11(15)6-7-12(16)17)10(14)5-3-2-4-8-13/h8-10,14H,2-7H2,1H3,(H,16,17)

> <INCHI_KEY>
AZUZXOSWBOBCJY-UHFFFAOYSA-N

> <FORMULA>
C12H20O5

> <MOLECULAR_WEIGHT>
244.2842

> <EXACT_MASS>
244.13107375

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
26.13545713163768

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-hydroxy-5-methyl-4,11-dioxoundecanoic acid

> <ALOGPS_LOGP>
0.84

> <JCHEM_LOGP>
0.6878389213333331

> <ALOGPS_LOGS>
-2.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.713757611050106

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.4388615621720655

> <JCHEM_PKA_STRONGEST_BASIC>
-2.891856508536944

> <JCHEM_POLAR_SURFACE_AREA>
91.67

> <JCHEM_REFRACTIVITY>
61.550000000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.29e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-hydroxy-5-methyl-4,11-dioxoundecanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032472
     RDKit          3D
Polyethylene, oxidized
 37 36  0  0  0  0  0  0  0  0999 V2000
    1.8196   -2.5546    0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908   -1.1591   -0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8204   -0.3323    0.9860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1830    0.0722    1.9337 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2509    0.0113    0.8778 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4310    1.3801    0.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8779    1.6999    0.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7153    0.8955    0.5841 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2146    2.8998   -0.4956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2844   -1.3068    0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6809   -2.0936   -1.0637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0371   -0.0137    0.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5402   -0.2072    0.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2010    1.1584    0.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7069    1.0566    0.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3156    0.3848   -0.8580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9504    0.7857   -1.9654 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4062   -2.7567   -0.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0163   -3.3343    0.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3956   -2.6720    0.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5125   -0.7097   -1.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8466   -0.7088    0.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7238    0.0213    1.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8978    2.1157    0.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0086    1.2871   -0.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6913    3.1669   -1.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5121   -1.8875    0.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5178   -2.5614   -0.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7295    0.6916    0.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8598    0.5057   -0.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9093   -0.8189   -0.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8157   -0.7625    1.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8093    1.6843    1.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9328    1.7296   -0.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0412    0.6467    1.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1113    2.1078    0.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0466   -0.4218   -0.7690 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  2 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  9 26  1  0
 10 27  1  0
 11 28  1  0
 12 29  1  0
 12 30  1  0
 13 31  1  0
 13 32  1  0
 14 33  1  0
 14 34  1  0
 15 35  1  0
 15 36  1  0
 16 37  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      14.671  -0.770   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    8                                                       
CONECT    5    3   10                                                       
CONECT    6    7   11                                                       
CONECT    7    6   12                                                       
CONECT    8    4   13                                                       
CONECT    9    1   10   11                                                  
CONECT   10    5    9   14                                                  
CONECT   11    6    9   15                                                  
CONECT   12    7   16   17                                                  
CONECT   13    8                                                            
CONECT   14   10                                                            
CONECT   15   11                                                            
CONECT   16   12                                                            
CONECT   17   12                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   32    0
END

COMPND    HMDB0032472
HETATM    1  C1  UNL     1       1.820  -2.555   0.016  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.191  -1.159  -0.049  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.820  -0.332   0.986  1.00  0.00           C  
HETATM    4  O1  UNL     1       1.183   0.072   1.934  1.00  0.00           O  
HETATM    5  C4  UNL     1       3.251   0.011   0.878  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.431   1.380   0.203  1.00  0.00           C  
HETATM    7  C6  UNL     1       4.878   1.700   0.114  1.00  0.00           C  
HETATM    8  O2  UNL     1       5.715   0.895   0.584  1.00  0.00           O  
HETATM    9  O3  UNL     1       5.215   2.900  -0.496  1.00  0.00           O  
HETATM   10  C7  UNL     1      -0.284  -1.307   0.030  1.00  0.00           C  
HETATM   11  O4  UNL     1      -0.681  -2.094  -1.064  1.00  0.00           O  
HETATM   12  C8  UNL     1      -1.037  -0.014   0.060  1.00  0.00           C  
HETATM   13  C9  UNL     1      -2.540  -0.207   0.144  1.00  0.00           C  
HETATM   14  C10 UNL     1      -3.201   1.158   0.210  1.00  0.00           C  
HETATM   15  C11 UNL     1      -4.707   1.057   0.321  1.00  0.00           C  
HETATM   16  C12 UNL     1      -5.316   0.385  -0.858  1.00  0.00           C  
HETATM   17  O5  UNL     1      -4.950   0.786  -1.965  1.00  0.00           O  
HETATM   18  H1  UNL     1       2.406  -2.757  -0.893  1.00  0.00           H  
HETATM   19  H2  UNL     1       1.016  -3.334   0.096  1.00  0.00           H  
HETATM   20  H3  UNL     1       2.396  -2.672   0.963  1.00  0.00           H  
HETATM   21  H4  UNL     1       1.512  -0.710  -1.034  1.00  0.00           H  
HETATM   22  H5  UNL     1       3.847  -0.709   0.290  1.00  0.00           H  
HETATM   23  H6  UNL     1       3.724   0.021   1.906  1.00  0.00           H  
HETATM   24  H7  UNL     1       2.898   2.116   0.840  1.00  0.00           H  
HETATM   25  H8  UNL     1       3.009   1.287  -0.818  1.00  0.00           H  
HETATM   26  H9  UNL     1       4.691   3.167  -1.320  1.00  0.00           H  
HETATM   27  H10 UNL     1      -0.512  -1.888   0.969  1.00  0.00           H  
HETATM   28  H11 UNL     1      -1.518  -2.561  -0.922  1.00  0.00           H  
HETATM   29  H12 UNL     1      -0.730   0.692   0.836  1.00  0.00           H  
HETATM   30  H13 UNL     1      -0.860   0.506  -0.927  1.00  0.00           H  
HETATM   31  H14 UNL     1      -2.909  -0.819  -0.697  1.00  0.00           H  
HETATM   32  H15 UNL     1      -2.816  -0.763   1.061  1.00  0.00           H  
HETATM   33  H16 UNL     1      -2.809   1.684   1.098  1.00  0.00           H  
HETATM   34  H17 UNL     1      -2.933   1.730  -0.712  1.00  0.00           H  
HETATM   35  H18 UNL     1      -5.041   0.647   1.279  1.00  0.00           H  
HETATM   36  H19 UNL     1      -5.111   2.108   0.304  1.00  0.00           H  
HETATM   37  H20 UNL     1      -6.047  -0.422  -0.769  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3   10   21
CONECT    3    4    4    5
CONECT    5    6   22   23
CONECT    6    7   24   25
CONECT    7    8    8    9
CONECT    9   26
CONECT   10   11   12   27
CONECT   11   28
CONECT   12   13   29   30
CONECT   13   14   31   32
CONECT   14   15   33   34
CONECT   15   16   35   36
CONECT   16   17   17   37
END

HMDB0032472
     RDKit          3D
Polyethylene, oxidized
 37 36  0  0  0  0  0  0  0  0999 V2000
    1.8196   -2.5546    0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908   -1.1591   -0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8204   -0.3323    0.9860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1830    0.0722    1.9337 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2509    0.0113    0.8778 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4310    1.3801    0.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8779    1.6999    0.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7153    0.8955    0.5841 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2146    2.8998   -0.4956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2844   -1.3068    0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6809   -2.0936   -1.0637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0371   -0.0137    0.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5402   -0.2072    0.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2010    1.1584    0.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7069    1.0566    0.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3156    0.3848   -0.8580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9504    0.7857   -1.9654 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4062   -2.7567   -0.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0163   -3.3343    0.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3956   -2.6720    0.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5125   -0.7097   -1.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8466   -0.7088    0.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7238    0.0213    1.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8978    2.1157    0.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0086    1.2871   -0.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6913    3.1669   -1.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5121   -1.8875    0.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5178   -2.5614   -0.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7295    0.6916    0.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8598    0.5057   -0.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9093   -0.8189   -0.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8157   -0.7625    1.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8093    1.6843    1.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9328    1.7296   -0.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0412    0.6467    1.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1113    2.1078    0.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0466   -0.4218   -0.7690 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  2 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  9 26  1  0
 10 27  1  0
 11 28  1  0
 12 29  1  0
 12 30  1  0
 13 31  1  0
 13 32  1  0
 14 33  1  0
 14 34  1  0
 15 35  1  0
 15 36  1  0
 16 37  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Ethene, homopolymer, oxidized	HMDB
Oxidized polyethylene	HMDB
Polyethylene, partially oxidized	HMDB
6-Hydroxy-5-methyl-4,11-dioxoundecanoate	HMDB

Chemical Formula

C₁₂H₂₀O₅

Average Molecular Weight

244.2842

Monoisotopic Molecular Weight

244.13107375

IUPAC Name

6-hydroxy-5-methyl-4,11-dioxoundecanoic acid

Traditional Name

6-hydroxy-5-methyl-4,11-dioxoundecanoic acid

CAS Registry Number

68441-17-8

SMILES

CC(C(O)CCCCC=O)C(=O)CCC(O)=O

InChI Identifier

InChI=1S/C12H20O5/c1-9(11(15)6-7-12(16)17)10(14)5-3-2-4-8-13/h8-10,14H,2-7H2,1H3,(H,16,17)

InChI Key

AZUZXOSWBOBCJY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as medium-chain keto acids and derivatives. These are keto acids with a 6 to 12 carbon atoms long side chain.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Keto acids and derivatives

Sub Class

Medium-chain keto acids and derivatives

Direct Parent

Medium-chain keto acids and derivatives

Alternative Parents

Substituents

Medium-chain keto acid
Gamma-keto acid
Branched fatty acid
Hydroxy fatty acid
Beta-hydroxy ketone
Fatty acyl
Alpha-hydrogen aldehyde
Secondary alcohol
Ketone
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organooxygen compound
Organic oxide
Aldehyde
Organic oxygen compound
Carbonyl group
Alcohol
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0032472)
Cytoplasm (HMDB: HMDB0032472)

Biofluid or Excreta

Urine (HMDB: HMDB0032472)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032472)

Source

Endogenous

Endogenous (HMDB: HMDB0032472)

Animal

Animal (HMDB: HMDB0032472)

Exogenous

Food

Food (HMDB: HMDB0032472)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0032472)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0032472)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0032472)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0032472)

Nutrient

Nutrient (HMDB: HMDB0032472)

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
Water Solubility	2.29 g/L	ALOGPS
logP	0.84	ALOGPS
logP	0.69	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	4.44	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	91.67 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	61.55 m³·mol⁻¹	ChemAxon
Polarizability	26.14 Å³	ChemAxon
Number of Rings	0	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
DarkChem	[M+H]+	158.869	31661259
DarkChem	[M-H]-	157.196	31661259
DeepCCS	[M+H]+	150.926	30932474
DeepCCS	[M-H]-	148.059	30932474
DeepCCS	[M-2H]-	184.488	30932474
DeepCCS	[M+Na]+	160.027	30932474
AllCCS	[M+H]+	159.6	32859911
AllCCS	[M+H-H2O]+	156.2	32859911
AllCCS	[M+NH4]+	162.7	32859911
AllCCS	[M+Na]+	163.6	32859911
AllCCS	[M-H]-	159.0	32859911
AllCCS	[M+Na-2H]-	159.8	32859911
AllCCS	[M+HCOO]-	160.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Polyethylene, oxidized	CC(C(O)CCCCC=O)C(=O)CCC(O)=O	3531.9	Standard polar	33892256
Polyethylene, oxidized	CC(C(O)CCCCC=O)C(=O)CCC(O)=O	1704.0	Standard non polar	33892256
Polyethylene, oxidized	CC(C(O)CCCCC=O)C(=O)CCC(O)=O	2017.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Polyethylene, oxidized,1TMS,isomer #1	CC(C(=O)CCC(=O)O)C(CCCCC=O)O[Si](C)(C)C	2037.7	Semi standard non polar	33892256
Polyethylene, oxidized,1TMS,isomer #2	CC(C(=O)CCC(=O)O[Si](C)(C)C)C(O)CCCCC=O	2095.3	Semi standard non polar	33892256
Polyethylene, oxidized,1TMS,isomer #3	CC(=C(CCC(=O)O)O[Si](C)(C)C)C(O)CCCCC=O	2108.6	Semi standard non polar	33892256
Polyethylene, oxidized,1TMS,isomer #4	CC(C(=CCC(=O)O)O[Si](C)(C)C)C(O)CCCCC=O	2136.6	Semi standard non polar	33892256
Polyethylene, oxidized,1TMS,isomer #5	CC(C(=O)CCC(=O)O)C(O)CCCC=CO[Si](C)(C)C	2229.0	Semi standard non polar	33892256
Polyethylene, oxidized,2TMS,isomer #1	CC(C(=O)CCC(=O)O[Si](C)(C)C)C(CCCCC=O)O[Si](C)(C)C	2091.4	Semi standard non polar	33892256
Polyethylene, oxidized,2TMS,isomer #2	CC(=C(CCC(=O)O)O[Si](C)(C)C)C(CCCCC=O)O[Si](C)(C)C	2184.5	Semi standard non polar	33892256
Polyethylene, oxidized,2TMS,isomer #3	CC(C(=CCC(=O)O)O[Si](C)(C)C)C(CCCCC=O)O[Si](C)(C)C	2169.3	Semi standard non polar	33892256
Polyethylene, oxidized,2TMS,isomer #4	CC(C(=O)CCC(=O)O)C(CCCC=CO[Si](C)(C)C)O[Si](C)(C)C	2225.3	Semi standard non polar	33892256
Polyethylene, oxidized,2TMS,isomer #5	CC(=C(CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(O)CCCCC=O	2154.9	Semi standard non polar	33892256
Polyethylene, oxidized,2TMS,isomer #6	CC(C(=CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(O)CCCCC=O	2156.6	Semi standard non polar	33892256
Polyethylene, oxidized,2TMS,isomer #7	CC(C(=O)CCC(=O)O[Si](C)(C)C)C(O)CCCC=CO[Si](C)(C)C	2247.1	Semi standard non polar	33892256
Polyethylene, oxidized,2TMS,isomer #8	CC(=C(CCC(=O)O)O[Si](C)(C)C)C(O)CCCC=CO[Si](C)(C)C	2285.9	Semi standard non polar	33892256
Polyethylene, oxidized,2TMS,isomer #9	CC(C(=CCC(=O)O)O[Si](C)(C)C)C(O)CCCC=CO[Si](C)(C)C	2336.4	Semi standard non polar	33892256
Polyethylene, oxidized,3TMS,isomer #1	CC(=C(CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(CCCCC=O)O[Si](C)(C)C	2184.3	Semi standard non polar	33892256
Polyethylene, oxidized,3TMS,isomer #1	CC(=C(CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(CCCCC=O)O[Si](C)(C)C	2136.4	Standard non polar	33892256
Polyethylene, oxidized,3TMS,isomer #2	CC(C(=CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(CCCCC=O)O[Si](C)(C)C	2148.4	Semi standard non polar	33892256
Polyethylene, oxidized,3TMS,isomer #2	CC(C(=CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(CCCCC=O)O[Si](C)(C)C	2089.0	Standard non polar	33892256
Polyethylene, oxidized,3TMS,isomer #3	CC(C(=O)CCC(=O)O[Si](C)(C)C)C(CCCC=CO[Si](C)(C)C)O[Si](C)(C)C	2209.2	Semi standard non polar	33892256
Polyethylene, oxidized,3TMS,isomer #3	CC(C(=O)CCC(=O)O[Si](C)(C)C)C(CCCC=CO[Si](C)(C)C)O[Si](C)(C)C	2142.9	Standard non polar	33892256
Polyethylene, oxidized,3TMS,isomer #4	CC(=C(CCC(=O)O)O[Si](C)(C)C)C(CCCC=CO[Si](C)(C)C)O[Si](C)(C)C	2311.2	Semi standard non polar	33892256
Polyethylene, oxidized,3TMS,isomer #4	CC(=C(CCC(=O)O)O[Si](C)(C)C)C(CCCC=CO[Si](C)(C)C)O[Si](C)(C)C	2176.8	Standard non polar	33892256
Polyethylene, oxidized,3TMS,isomer #5	CC(C(=CCC(=O)O)O[Si](C)(C)C)C(CCCC=CO[Si](C)(C)C)O[Si](C)(C)C	2298.4	Semi standard non polar	33892256
Polyethylene, oxidized,3TMS,isomer #5	CC(C(=CCC(=O)O)O[Si](C)(C)C)C(CCCC=CO[Si](C)(C)C)O[Si](C)(C)C	2145.7	Standard non polar	33892256
Polyethylene, oxidized,3TMS,isomer #6	CC(=C(CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(O)CCCC=CO[Si](C)(C)C	2267.2	Semi standard non polar	33892256
Polyethylene, oxidized,3TMS,isomer #6	CC(=C(CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(O)CCCC=CO[Si](C)(C)C	2196.1	Standard non polar	33892256
Polyethylene, oxidized,3TMS,isomer #7	CC(C(=CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(O)CCCC=CO[Si](C)(C)C	2269.7	Semi standard non polar	33892256
Polyethylene, oxidized,3TMS,isomer #7	CC(C(=CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(O)CCCC=CO[Si](C)(C)C	2159.6	Standard non polar	33892256
Polyethylene, oxidized,4TMS,isomer #1	CC(=C(CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(CCCC=CO[Si](C)(C)C)O[Si](C)(C)C	2266.2	Semi standard non polar	33892256
Polyethylene, oxidized,4TMS,isomer #1	CC(=C(CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(CCCC=CO[Si](C)(C)C)O[Si](C)(C)C	2219.0	Standard non polar	33892256
Polyethylene, oxidized,4TMS,isomer #2	CC(C(=CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(CCCC=CO[Si](C)(C)C)O[Si](C)(C)C	2225.9	Semi standard non polar	33892256
Polyethylene, oxidized,4TMS,isomer #2	CC(C(=CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(CCCC=CO[Si](C)(C)C)O[Si](C)(C)C	2182.1	Standard non polar	33892256
Polyethylene, oxidized,1TBDMS,isomer #1	CC(C(=O)CCC(=O)O)C(CCCCC=O)O[Si](C)(C)C(C)(C)C	2297.4	Semi standard non polar	33892256
Polyethylene, oxidized,1TBDMS,isomer #2	CC(C(=O)CCC(=O)O[Si](C)(C)C(C)(C)C)C(O)CCCCC=O	2334.4	Semi standard non polar	33892256
Polyethylene, oxidized,1TBDMS,isomer #3	CC(=C(CCC(=O)O)O[Si](C)(C)C(C)(C)C)C(O)CCCCC=O	2366.2	Semi standard non polar	33892256
Polyethylene, oxidized,1TBDMS,isomer #4	CC(C(=CCC(=O)O)O[Si](C)(C)C(C)(C)C)C(O)CCCCC=O	2382.1	Semi standard non polar	33892256
Polyethylene, oxidized,1TBDMS,isomer #5	CC(C(=O)CCC(=O)O)C(O)CCCC=CO[Si](C)(C)C(C)(C)C	2458.6	Semi standard non polar	33892256
Polyethylene, oxidized,2TBDMS,isomer #1	CC(C(=O)CCC(=O)O[Si](C)(C)C(C)(C)C)C(CCCCC=O)O[Si](C)(C)C(C)(C)C	2558.5	Semi standard non polar	33892256
Polyethylene, oxidized,2TBDMS,isomer #2	CC(=C(CCC(=O)O)O[Si](C)(C)C(C)(C)C)C(CCCCC=O)O[Si](C)(C)C(C)(C)C	2676.5	Semi standard non polar	33892256
Polyethylene, oxidized,2TBDMS,isomer #3	CC(C(=CCC(=O)O)O[Si](C)(C)C(C)(C)C)C(CCCCC=O)O[Si](C)(C)C(C)(C)C	2625.0	Semi standard non polar	33892256
Polyethylene, oxidized,2TBDMS,isomer #4	CC(C(=O)CCC(=O)O)C(CCCC=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2666.5	Semi standard non polar	33892256
Polyethylene, oxidized,2TBDMS,isomer #5	CC(=C(CCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)CCCCC=O	2631.6	Semi standard non polar	33892256
Polyethylene, oxidized,2TBDMS,isomer #6	CC(C(=CCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)CCCCC=O	2618.8	Semi standard non polar	33892256
Polyethylene, oxidized,2TBDMS,isomer #7	CC(C(=O)CCC(=O)O[Si](C)(C)C(C)(C)C)C(O)CCCC=CO[Si](C)(C)C(C)(C)C	2666.4	Semi standard non polar	33892256
Polyethylene, oxidized,2TBDMS,isomer #8	CC(=C(CCC(=O)O)O[Si](C)(C)C(C)(C)C)C(O)CCCC=CO[Si](C)(C)C(C)(C)C	2750.4	Semi standard non polar	33892256
Polyethylene, oxidized,2TBDMS,isomer #9	CC(C(=CCC(=O)O)O[Si](C)(C)C(C)(C)C)C(O)CCCC=CO[Si](C)(C)C(C)(C)C	2785.3	Semi standard non polar	33892256
Polyethylene, oxidized,3TBDMS,isomer #1	CC(=C(CCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(CCCCC=O)O[Si](C)(C)C(C)(C)C	2872.2	Semi standard non polar	33892256
Polyethylene, oxidized,3TBDMS,isomer #1	CC(=C(CCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(CCCCC=O)O[Si](C)(C)C(C)(C)C	2663.7	Standard non polar	33892256
Polyethylene, oxidized,3TBDMS,isomer #2	CC(C(=CCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(CCCCC=O)O[Si](C)(C)C(C)(C)C	2849.5	Semi standard non polar	33892256
Polyethylene, oxidized,3TBDMS,isomer #2	CC(C(=CCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(CCCCC=O)O[Si](C)(C)C(C)(C)C	2626.1	Standard non polar	33892256
Polyethylene, oxidized,3TBDMS,isomer #3	CC(C(=O)CCC(=O)O[Si](C)(C)C(C)(C)C)C(CCCC=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2834.2	Semi standard non polar	33892256
Polyethylene, oxidized,3TBDMS,isomer #3	CC(C(=O)CCC(=O)O[Si](C)(C)C(C)(C)C)C(CCCC=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2700.9	Standard non polar	33892256
Polyethylene, oxidized,3TBDMS,isomer #4	CC(=C(CCC(=O)O)O[Si](C)(C)C(C)(C)C)C(CCCC=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2967.1	Semi standard non polar	33892256
Polyethylene, oxidized,3TBDMS,isomer #4	CC(=C(CCC(=O)O)O[Si](C)(C)C(C)(C)C)C(CCCC=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2716.7	Standard non polar	33892256
Polyethylene, oxidized,3TBDMS,isomer #5	CC(C(=CCC(=O)O)O[Si](C)(C)C(C)(C)C)C(CCCC=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2941.5	Semi standard non polar	33892256
Polyethylene, oxidized,3TBDMS,isomer #5	CC(C(=CCC(=O)O)O[Si](C)(C)C(C)(C)C)C(CCCC=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2680.8	Standard non polar	33892256
Polyethylene, oxidized,3TBDMS,isomer #6	CC(=C(CCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)CCCC=CO[Si](C)(C)C(C)(C)C	2902.3	Semi standard non polar	33892256
Polyethylene, oxidized,3TBDMS,isomer #6	CC(=C(CCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)CCCC=CO[Si](C)(C)C(C)(C)C	2750.3	Standard non polar	33892256
Polyethylene, oxidized,3TBDMS,isomer #7	CC(C(=CCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)CCCC=CO[Si](C)(C)C(C)(C)C	2912.7	Semi standard non polar	33892256
Polyethylene, oxidized,3TBDMS,isomer #7	CC(C(=CCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)CCCC=CO[Si](C)(C)C(C)(C)C	2713.8	Standard non polar	33892256
Polyethylene, oxidized,4TBDMS,isomer #1	CC(=C(CCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(CCCC=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3120.4	Semi standard non polar	33892256
Polyethylene, oxidized,4TBDMS,isomer #1	CC(=C(CCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(CCCC=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2899.3	Standard non polar	33892256
Polyethylene, oxidized,4TBDMS,isomer #2	CC(C(=CCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(CCCC=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3080.7	Semi standard non polar	33892256
Polyethylene, oxidized,4TBDMS,isomer #2	CC(C(=CCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(CCCC=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2867.6	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Polyethylene, oxidized GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-8910000000-46e3e90676e252e8def6	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Polyethylene, oxidized GC-MS (2 TMS) - 70eV, Positive	splash10-00g0-3942000000-1799f3e290d151d86989	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Polyethylene, oxidized 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 - Polyethylene, oxidized 10V, Positive-QTOF	splash10-056s-0390000000-be9bd0708384a53fc53f	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polyethylene, oxidized 20V, Positive-QTOF	splash10-0pxr-4930000000-63b0e02451f3015f46fb	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polyethylene, oxidized 40V, Positive-QTOF	splash10-0a4i-9300000000-c9321c1d6ce6b6c87f04	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polyethylene, oxidized 10V, Negative-QTOF	splash10-0006-1390000000-85502c7bedeaacc96289	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polyethylene, oxidized 20V, Negative-QTOF	splash10-004i-6930000000-cc3be7ecf8662c41622b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polyethylene, oxidized 40V, Negative-QTOF	splash10-052f-9200000000-c29d9999c8738557e224	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polyethylene, oxidized 10V, Negative-QTOF	splash10-056u-0190000000-ebd28dc589191b6ed2e2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polyethylene, oxidized 20V, Negative-QTOF	splash10-08j1-6920000000-d2204a18789c8c737e80	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polyethylene, oxidized 40V, Negative-QTOF	splash10-090r-9600000000-2d9e769bde36a93fed4d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polyethylene, oxidized 10V, Positive-QTOF	splash10-056s-3980000000-0c2cf1b303ed2071a58f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polyethylene, oxidized 20V, Positive-QTOF	splash10-00e9-9400000000-8984ca16427e87acc1e4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polyethylene, oxidized 40V, Positive-QTOF	splash10-0a4j-9200000000-67fba6ab6963250879a4	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB010098

KNApSAcK ID

Not Available

Chemspider ID

21258154

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24847855

PDB ID

Not Available

ChEBI ID

168411

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). EAFUS: Everything Added to Food in the United States.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Polyethylene, oxidized (HMDB0032472)

MOL for HMDB0032472 (Polyethylene, oxidized)

3D MOL for HMDB0032472 (Polyethylene, oxidized)

3D SDF for HMDB0032472 (Polyethylene, oxidized)

3D-SDF for HMDB0032472 (Polyethylene, oxidized)

PDB for HMDB0032472 (Polyethylene, oxidized)

3D PDB for HMDB0032472 (Polyethylene, oxidized)

SMILES for HMDB0032472 (Polyethylene, oxidized)

INCHI for HMDB0032472 (Polyethylene, oxidized)

Structure for HMDB0032472 (Polyethylene, oxidized)

3D Structure for HMDB0032472 (Polyethylene, oxidized)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra