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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 16:36:09 UTC

Update Date

2022-09-22 17:44:26 UTC

HMDB ID

HMDB0256256

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Pentaethylene glycol

Description

pentaethylene glycol, also known as ho[CH2CH2O]5H, belongs to the class of organic compounds known as polyethylene glycols. These are oligomers or polymers of ethylene oxide, with the general formula (C2H4O)n (with n>=3). Based on a literature review very few articles have been published on pentaethylene glycol. This compound has been identified in human blood as reported by (PMID: 31557052 ). Pentaethylene glycol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Pentaethylene glycol 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

HMDB0256256
     RDKit          3D
Pentaethylene glycol
 38 37  0  0  0  0  0  0  0  0999 V2000
   -6.2823   -0.5432   -0.5834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4410   -0.3048    0.5012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5316   -1.4566    0.7805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6863   -1.8044   -0.2521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8760   -0.6965   -0.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9130   -0.9718   -1.6462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1451    0.1327   -1.8996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3735    0.5733   -0.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3982    1.7738   -1.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1778    2.2849   -0.3199 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0942    1.3800    0.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9774    0.9036   -0.9420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9109    0.0010   -0.5070 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7958    0.4226    0.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7308   -0.7451    0.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0566   -1.8541    1.2053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0887    0.0013   -0.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1323   -0.2431    1.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9765    0.6764    0.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1907   -2.3347    1.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9180   -1.1891    1.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3218   -0.5135    0.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5099    0.1405   -0.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3235   -1.8978   -1.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5074   -1.1638   -2.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9441    0.8965    0.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2577   -0.2825   -0.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9048    1.5646   -2.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3485    2.5940   -1.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7075    1.8706    0.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5493    0.5514    0.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4221    1.7462   -1.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3343    0.3323   -1.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3188    0.7774    1.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4269    1.2371    0.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4759   -0.4562    1.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2325   -1.0092   -0.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7391   -2.3938    0.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 14 34  1  0
 14 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  0
M  END

  Mrv0541 05031420162D          

 16 15  0  0  0  0            999 V2000
    3.8230   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1112   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3967   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9677   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2533   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1099   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8243   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1086   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8256   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6822   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3954   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 10  9  1  0  0  0  0
 11  1  1  0  0  0  0
 12  2  1  0  0  0  0
 13  3  1  0  0  0  0
 13  5  1  0  0  0  0
 14  4  1  0  0  0  0
 14  6  1  0  0  0  0
 15  7  1  0  0  0  0
 15  9  1  0  0  0  0
 16  8  1  0  0  0  0
 16 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256256

> <DATABASE_NAME>
hmdb

> <SMILES>
OCCOCCOCCOCCOCCO

> <INCHI_IDENTIFIER>
InChI=1S/C10H22O6/c11-1-3-13-5-7-15-9-10-16-8-6-14-4-2-12/h11-12H,1-10H2

> <INCHI_KEY>
JLFNLZLINWHATN-UHFFFAOYSA-N

> <FORMULA>
C10H22O6

> <MOLECULAR_WEIGHT>
238.2781

> <EXACT_MASS>
238.141638436

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
27.133399950449054

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,6,9,12-tetraoxatetradecane-1,14-diol

> <ALOGPS_LOGP>
-0.82

> <JCHEM_LOGP>
-1.3965811139999995

> <ALOGPS_LOGS>
-1.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.422185518816093

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.820125527488134

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7458065741732653

> <JCHEM_POLAR_SURFACE_AREA>
77.38000000000001

> <JCHEM_REFRACTIVITY>
58.72760000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.58e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pentaethylene glycol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256256
     RDKit          3D
Pentaethylene glycol
 38 37  0  0  0  0  0  0  0  0999 V2000
   -6.2823   -0.5432   -0.5834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4410   -0.3048    0.5012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5316   -1.4566    0.7805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6863   -1.8044   -0.2521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8760   -0.6965   -0.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9130   -0.9718   -1.6462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1451    0.1327   -1.8996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3735    0.5733   -0.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3982    1.7738   -1.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1778    2.2849   -0.3199 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0942    1.3800    0.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9774    0.9036   -0.9420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9109    0.0010   -0.5070 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7958    0.4226    0.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7308   -0.7451    0.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0566   -1.8541    1.2053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0887    0.0013   -0.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1323   -0.2431    1.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9765    0.6764    0.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1907   -2.3347    1.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9180   -1.1891    1.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3218   -0.5135    0.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5099    0.1405   -0.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3235   -1.8978   -1.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5074   -1.1638   -2.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9441    0.8965    0.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2577   -0.2825   -0.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9048    1.5646   -2.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3485    2.5940   -1.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7075    1.8706    0.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5493    0.5514    0.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4221    1.7462   -1.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3343    0.3323   -1.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3188    0.7774    1.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4269    1.2371    0.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4759   -0.4562    1.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2325   -1.0092   -0.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7391   -2.3938    0.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 14 34  1  0
 14 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  0
M  END

HEADER    PROTEIN                                 03-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   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       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    3   11                                                       
CONECT    2    4   12                                                       
CONECT    3    1   13                                                       
CONECT    4    2   14                                                       
CONECT    5    7   13                                                       
CONECT    6    8   14                                                       
CONECT    7    5   15                                                       
CONECT    8    6   16                                                       
CONECT    9   10   15                                                       
CONECT   10    9   16                                                       
CONECT   11    1                                                            
CONECT   12    2                                                            
CONECT   13    3    5                                                       
CONECT   14    4    6                                                       
CONECT   15    7    9                                                       
CONECT   16    8   10                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END

COMPND    HMDB0256256
HETATM    1  O1  UNL     1      -6.282  -0.543  -0.583  1.00  0.00           O  
HETATM    2  C1  UNL     1      -5.441  -0.305   0.501  1.00  0.00           C  
HETATM    3  C2  UNL     1      -4.532  -1.457   0.781  1.00  0.00           C  
HETATM    4  O2  UNL     1      -3.686  -1.804  -0.252  1.00  0.00           O  
HETATM    5  C3  UNL     1      -2.876  -0.697  -0.541  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.913  -0.972  -1.646  1.00  0.00           C  
HETATM    7  O3  UNL     1      -1.145   0.133  -1.900  1.00  0.00           O  
HETATM    8  C5  UNL     1      -0.373   0.573  -0.821  1.00  0.00           C  
HETATM    9  C6  UNL     1       0.398   1.774  -1.307  1.00  0.00           C  
HETATM   10  O4  UNL     1       1.178   2.285  -0.320  1.00  0.00           O  
HETATM   11  C7  UNL     1       2.094   1.380   0.169  1.00  0.00           C  
HETATM   12  C8  UNL     1       2.977   0.904  -0.942  1.00  0.00           C  
HETATM   13  O5  UNL     1       3.911   0.001  -0.507  1.00  0.00           O  
HETATM   14  C9  UNL     1       4.796   0.423   0.441  1.00  0.00           C  
HETATM   15  C10 UNL     1       5.731  -0.745   0.736  1.00  0.00           C  
HETATM   16  O6  UNL     1       5.057  -1.854   1.205  1.00  0.00           O  
HETATM   17  H1  UNL     1      -7.089   0.001  -0.463  1.00  0.00           H  
HETATM   18  H2  UNL     1      -6.132  -0.243   1.392  1.00  0.00           H  
HETATM   19  H3  UNL     1      -4.977   0.676   0.432  1.00  0.00           H  
HETATM   20  H4  UNL     1      -5.191  -2.335   1.032  1.00  0.00           H  
HETATM   21  H5  UNL     1      -3.918  -1.189   1.671  1.00  0.00           H  
HETATM   22  H6  UNL     1      -2.322  -0.514   0.419  1.00  0.00           H  
HETATM   23  H7  UNL     1      -3.510   0.140  -0.853  1.00  0.00           H  
HETATM   24  H8  UNL     1      -1.323  -1.898  -1.484  1.00  0.00           H  
HETATM   25  H9  UNL     1      -2.507  -1.164  -2.575  1.00  0.00           H  
HETATM   26  H10 UNL     1      -0.944   0.897   0.049  1.00  0.00           H  
HETATM   27  H11 UNL     1       0.258  -0.282  -0.539  1.00  0.00           H  
HETATM   28  H12 UNL     1       0.905   1.565  -2.275  1.00  0.00           H  
HETATM   29  H13 UNL     1      -0.349   2.594  -1.591  1.00  0.00           H  
HETATM   30  H14 UNL     1       2.707   1.871   0.989  1.00  0.00           H  
HETATM   31  H15 UNL     1       1.549   0.551   0.659  1.00  0.00           H  
HETATM   32  H16 UNL     1       3.422   1.746  -1.519  1.00  0.00           H  
HETATM   33  H17 UNL     1       2.334   0.332  -1.680  1.00  0.00           H  
HETATM   34  H18 UNL     1       4.319   0.777   1.382  1.00  0.00           H  
HETATM   35  H19 UNL     1       5.427   1.237   0.036  1.00  0.00           H  
HETATM   36  H20 UNL     1       6.476  -0.456   1.514  1.00  0.00           H  
HETATM   37  H21 UNL     1       6.232  -1.009  -0.208  1.00  0.00           H  
HETATM   38  H22 UNL     1       4.739  -2.394   0.431  1.00  0.00           H  
CONECT    1    2   17
CONECT    2    3   18   19
CONECT    3    4   20   21
CONECT    4    5
CONECT    5    6   22   23
CONECT    6    7   24   25
CONECT    7    8
CONECT    8    9   26   27
CONECT    9   10   28   29
CONECT   10   11
CONECT   11   12   30   31
CONECT   12   13   32   33
CONECT   13   14
CONECT   14   15   34   35
CONECT   15   16   36   37
CONECT   16   38
END

HMDB0256256
     RDKit          3D
Pentaethylene glycol
 38 37  0  0  0  0  0  0  0  0999 V2000
   -6.2823   -0.5432   -0.5834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4410   -0.3048    0.5012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5316   -1.4566    0.7805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6863   -1.8044   -0.2521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8760   -0.6965   -0.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9130   -0.9718   -1.6462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1451    0.1327   -1.8996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3735    0.5733   -0.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3982    1.7738   -1.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1778    2.2849   -0.3199 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0942    1.3800    0.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9774    0.9036   -0.9420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9109    0.0010   -0.5070 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7958    0.4226    0.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7308   -0.7451    0.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0566   -1.8541    1.2053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0887    0.0013   -0.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1323   -0.2431    1.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9765    0.6764    0.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1907   -2.3347    1.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9180   -1.1891    1.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3218   -0.5135    0.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5099    0.1405   -0.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3235   -1.8978   -1.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5074   -1.1638   -2.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9441    0.8965    0.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2577   -0.2825   -0.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9048    1.5646   -2.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3485    2.5940   -1.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7075    1.8706    0.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5493    0.5514    0.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4221    1.7462   -1.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3343    0.3323   -1.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3188    0.7774    1.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4269    1.2371    0.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4759   -0.4562    1.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2325   -1.0092   -0.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7391   -2.3938    0.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 14 34  1  0
 14 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
HO[CH2CH2O]5H	ChEBI

Chemical Formula

C₁₀H₂₂O₆

Average Molecular Weight

238.2781

Monoisotopic Molecular Weight

238.141638436

IUPAC Name

3,6,9,12-tetraoxatetradecane-1,14-diol

Traditional Name

pentaethylene glycol

CAS Registry Number

Not Available

SMILES

OCCOCCOCCOCCOCCO

InChI Identifier

InChI=1S/C10H22O6/c11-1-3-13-5-7-15-9-10-16-8-6-14-4-2-12/h11-12H,1-10H2

InChI Key

JLFNLZLINWHATN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as polyethylene glycols. These are oligomers or polymers of ethylene oxide, with the general formula (C2H4O)n (with n>=3).

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Ethers

Direct Parent

Polyethylene glycols

Alternative Parents

Substituents

Polyethylene glycol
Hydrocarbon derivative
Primary alcohol
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

poly(ethylene glycol) (CHEBI:39631 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (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	-0.82	ALOGPS
logP	-1.4	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	14.82	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	77.38 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	58.73 m³·mol⁻¹	ChemAxon
Polarizability	27.13 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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]+	148.59	30932474
DeepCCS	[M-H]-	144.703	30932474
DeepCCS	[M-2H]-	182.167	30932474
DeepCCS	[M+Na]+	157.831	30932474
AllCCS	[M+H]+	150.9	32859911
AllCCS	[M+H-H2O]+	147.9	32859911
AllCCS	[M+NH4]+	153.8	32859911
AllCCS	[M+Na]+	154.6	32859911
AllCCS	[M-H]-	157.6	32859911
AllCCS	[M+Na-2H]-	158.9	32859911
AllCCS	[M+HCOO]-	160.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pentaethylene glycol	OCCOCCOCCOCCOCCO	2680.5	Standard polar	33892256
Pentaethylene glycol	OCCOCCOCCOCCOCCO	1813.7	Standard non polar	33892256
Pentaethylene glycol	OCCOCCOCCOCCOCCO	1780.1	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 - Pentaethylene glycol GC-MS (Non-derivatized) - 70eV, Positive	splash10-02e9-5900000000-880166f4426a46cb7c24	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentaethylene glycol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentaethylene glycol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentaethylene glycol GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentaethylene glycol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentaethylene glycol GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pentaethylene glycol 30V, Positive-QTOF	splash10-000i-0190000000-8017717b5ef10efc6337	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pentaethylene glycol 15V, Positive-QTOF	splash10-000i-0090000000-b169779ffa1020fcb4d2	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pentaethylene glycol 45V, Positive-QTOF	splash10-000i-9000000000-f5ad7b525d6a1243e847	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pentaethylene glycol 60V, Positive-QTOF	splash10-0uxr-0900000000-e0dbbdaa284ad5a2bd93	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pentaethylene glycol 75V, Positive-QTOF	splash10-000i-9000000000-61c48899453df1f9e697	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pentaethylene glycol 90V, Positive-QTOF	splash10-000i-9000000000-99d77fc5c2859e76d764	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentaethylene glycol 10V, Positive-QTOF	splash10-000i-1290000000-f1b54b30ec73a66465e2	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentaethylene glycol 20V, Positive-QTOF	splash10-000i-8970000000-ff0584f9db1ecb750668	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentaethylene glycol 40V, Positive-QTOF	splash10-0002-9200000000-44d92ce85ad5ce59b399	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentaethylene glycol 10V, Negative-QTOF	splash10-000i-2390000000-971b54e493cb4557e23f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentaethylene glycol 20V, Negative-QTOF	splash10-000i-6790000000-7dc9d8e20129239f3834	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentaethylene glycol 40V, Negative-QTOF	splash10-08fu-9400000000-f4e5524d1bd9d47f75df	2016-08-03	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

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

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Urine	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details

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

56318

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Polyethylene glycol

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

39631

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 Pentaethylene glycol (HMDB0256256)

MOL for HMDB0256256 (Pentaethylene glycol)

3D MOL for HMDB0256256 (Pentaethylene glycol)

3D SDF for HMDB0256256 (Pentaethylene glycol)

3D-SDF for HMDB0256256 (Pentaethylene glycol)

PDB for HMDB0256256 (Pentaethylene glycol)

3D PDB for HMDB0256256 (Pentaethylene glycol)

SMILES for HMDB0256256 (Pentaethylene glycol)

INCHI for HMDB0256256 (Pentaethylene glycol)

Structure for HMDB0256256 (Pentaethylene glycol)

3D Structure for HMDB0256256 (Pentaethylene glycol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra