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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2014-10-08 15:55:16 UTC

Update Date

2022-09-22 18:34:28 UTC

HMDB ID

HMDB0061822

Secondary Accession Numbers

HMDB61822

Metabolite Identification

Common Name

Hexaethylene glycol

Description

Hexaethylene glycol, also known as hexagol or PEG-6, 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). Hexaethylene glycol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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

HMDB0061822
     RDKit          3D
Hexaethylene glycol
 45 44  0  0  0  0  0  0  0  0999 V2000
   -8.0549    0.7196   -1.0600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1145    1.6318   -0.5912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8757    0.8472   -0.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9869    1.7887    0.3232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7916    1.3244    0.8069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0196    0.5667   -0.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8072    0.0871    0.2365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8523   -0.7746    1.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4618   -1.2094    1.6629 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2611   -1.8542    0.7223 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5730   -1.2289   -0.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3760    0.0180   -0.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5830   -0.1517    0.2789 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4373   -1.0182   -0.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7703   -1.0999    0.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4213    0.1128    0.4663 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7234    0.6667   -0.7645 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4444    1.9759   -0.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5994    1.7100    0.2478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6023   -0.0880   -1.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5284    2.1858    0.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8367    2.3236   -1.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1963    0.1577    0.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5523    0.3063   -1.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0086    0.7348    1.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1925    2.2252    1.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6615   -0.2422   -0.6395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7957    1.2689   -1.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4119   -1.7228    1.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3698   -0.3719    2.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5742   -1.8887    2.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0656   -0.2741    2.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3176   -1.0121   -1.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1580   -1.9684   -1.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7995    0.8603    0.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970    0.3633   -1.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9938   -2.0616   -0.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5624   -0.7087   -1.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4157   -1.7602   -0.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6471   -1.5087    1.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7827    0.8817   -1.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3522   -0.0265   -1.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8213    2.6545    0.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6666    2.4634   -1.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9610    0.8147    0.0485 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
 16 17  1  0
 17 18  1  0
 18 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 11 33  1  0
 11 34  1  0
 12 35  1  0
 12 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 17 41  1  0
 17 42  1  0
 18 43  1  0
 18 44  1  0
 19 45  1  0
M  END


  Mrv0541 05041409112D          

 19 18  0  0  0  0            999 V2000
   -4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4815    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2355    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7671    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8066    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3381    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0921    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6237    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6632    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1947    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4802    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6645    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1960    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5211    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0526    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3776    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9092    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7658    2.8579    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
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13  1  1  0  0  0  0
 14  2  1  0  0  0  0
 15  3  1  0  0  0  0
 15  5  1  0  0  0  0
 16  4  1  0  0  0  0
 16  6  1  0  0  0  0
 17  7  1  0  0  0  0
 17  9  1  0  0  0  0
 18  8  1  0  0  0  0
 18 10  1  0  0  0  0
 19 11  1  0  0  0  0
 19 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061822

> <DATABASE_NAME>
hmdb

> <SMILES>
OCCOCCOCCOCCOCCOCCO

> <INCHI_IDENTIFIER>
InChI=1S/C12H26O7/c13-1-3-15-5-7-17-9-11-19-12-10-18-8-6-16-4-2-14/h13-14H,1-12H2

> <INCHI_KEY>
IIRDTKBZINWQAW-UHFFFAOYSA-N

> <FORMULA>
C12H26O7

> <MOLECULAR_WEIGHT>
282.3306

> <EXACT_MASS>
282.167853186

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
32.52140367683279

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,6,9,12,15-pentaoxaheptadecane-1,17-diol

> <ALOGPS_LOGP>
-0.67

> <JCHEM_LOGP>
-1.4435566223333345

> <ALOGPS_LOGS>
-1.85

> <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>
86.61000000000001

> <JCHEM_REFRACTIVITY>
69.77110000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.02e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
polyethylene glycol 300

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0061822
     RDKit          3D
Hexaethylene glycol
 45 44  0  0  0  0  0  0  0  0999 V2000
   -8.0549    0.7196   -1.0600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1145    1.6318   -0.5912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8757    0.8472   -0.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9869    1.7887    0.3232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7916    1.3244    0.8069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0196    0.5667   -0.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8072    0.0871    0.2365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8523   -0.7746    1.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4618   -1.2094    1.6629 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2611   -1.8542    0.7223 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5730   -1.2289   -0.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3760    0.0180   -0.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5830   -0.1517    0.2789 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4373   -1.0182   -0.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7703   -1.0999    0.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4213    0.1128    0.4663 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7234    0.6667   -0.7645 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4444    1.9759   -0.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5994    1.7100    0.2478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6023   -0.0880   -1.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5284    2.1858    0.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8367    2.3236   -1.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1963    0.1577    0.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5523    0.3063   -1.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0086    0.7348    1.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1925    2.2252    1.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6615   -0.2422   -0.6395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7957    1.2689   -1.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4119   -1.7228    1.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3698   -0.3719    2.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5742   -1.8887    2.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0656   -0.2741    2.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3176   -1.0121   -1.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1580   -1.9684   -1.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7995    0.8603    0.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970    0.3633   -1.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9938   -2.0616   -0.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5624   -0.7087   -1.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4157   -1.7602   -0.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6471   -1.5087    1.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7827    0.8817   -1.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3522   -0.0265   -1.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8213    2.6545    0.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6666    2.4634   -1.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9610    0.8147    0.0485 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
 16 17  1  0
 17 18  1  0
 18 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 11 33  1  0
 11 34  1  0
 12 35  1  0
 12 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 17 41  1  0
 17 42  1  0
 18 43  1  0
 18 44  1  0
 19 45  1  0
M  END

HEADER    PROTEIN                                 04-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-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  C   UNK     0       0.000   0.000   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       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
HETATM   17  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    3   13                                                       
CONECT    2    4   14                                                       
CONECT    3    1   15                                                       
CONECT    4    2   16                                                       
CONECT    5    7   15                                                       
CONECT    6    8   16                                                       
CONECT    7    5   17                                                       
CONECT    8    6   18                                                       
CONECT    9   11   17                                                       
CONECT   10   12   18                                                       
CONECT   11    9   19                                                       
CONECT   12   10   19                                                       
CONECT   13    1                                                            
CONECT   14    2                                                            
CONECT   15    3    5                                                       
CONECT   16    4    6                                                       
CONECT   17    7    9                                                       
CONECT   18    8   10                                                       
CONECT   19   11   12                                                       
MASTER        0    0    0    0    0    0    0    0   19    0   36    0
END

COMPND    HMDB0061822
HETATM    1  O1  UNL     1      -8.055   0.720  -1.060  1.00  0.00           O  
HETATM    2  C1  UNL     1      -7.115   1.632  -0.591  1.00  0.00           C  
HETATM    3  C2  UNL     1      -5.876   0.847  -0.126  1.00  0.00           C  
HETATM    4  O2  UNL     1      -4.987   1.789   0.323  1.00  0.00           O  
HETATM    5  C3  UNL     1      -3.792   1.324   0.807  1.00  0.00           C  
HETATM    6  C4  UNL     1      -3.020   0.567  -0.217  1.00  0.00           C  
HETATM    7  O3  UNL     1      -1.807   0.087   0.237  1.00  0.00           O  
HETATM    8  C5  UNL     1      -1.852  -0.775   1.290  1.00  0.00           C  
HETATM    9  C6  UNL     1      -0.462  -1.209   1.663  1.00  0.00           C  
HETATM   10  O4  UNL     1       0.261  -1.854   0.722  1.00  0.00           O  
HETATM   11  C7  UNL     1       0.573  -1.229  -0.441  1.00  0.00           C  
HETATM   12  C8  UNL     1       1.376   0.018  -0.323  1.00  0.00           C  
HETATM   13  O5  UNL     1       2.583  -0.152   0.279  1.00  0.00           O  
HETATM   14  C9  UNL     1       3.437  -1.018  -0.359  1.00  0.00           C  
HETATM   15  C10 UNL     1       4.770  -1.100   0.377  1.00  0.00           C  
HETATM   16  O6  UNL     1       5.421   0.113   0.466  1.00  0.00           O  
HETATM   17  C11 UNL     1       5.723   0.667  -0.764  1.00  0.00           C  
HETATM   18  C12 UNL     1       6.444   1.976  -0.481  1.00  0.00           C  
HETATM   19  O7  UNL     1       7.599   1.710   0.248  1.00  0.00           O  
HETATM   20  H1  UNL     1      -7.602  -0.088  -1.447  1.00  0.00           H  
HETATM   21  H2  UNL     1      -7.528   2.186   0.262  1.00  0.00           H  
HETATM   22  H3  UNL     1      -6.837   2.324  -1.408  1.00  0.00           H  
HETATM   23  H4  UNL     1      -6.196   0.158   0.663  1.00  0.00           H  
HETATM   24  H5  UNL     1      -5.552   0.306  -1.054  1.00  0.00           H  
HETATM   25  H6  UNL     1      -4.009   0.735   1.730  1.00  0.00           H  
HETATM   26  H7  UNL     1      -3.193   2.225   1.099  1.00  0.00           H  
HETATM   27  H8  UNL     1      -3.662  -0.242  -0.639  1.00  0.00           H  
HETATM   28  H9  UNL     1      -2.796   1.269  -1.052  1.00  0.00           H  
HETATM   29  H10 UNL     1      -2.412  -1.723   1.042  1.00  0.00           H  
HETATM   30  H11 UNL     1      -2.370  -0.372   2.186  1.00  0.00           H  
HETATM   31  H12 UNL     1      -0.574  -1.889   2.542  1.00  0.00           H  
HETATM   32  H13 UNL     1       0.066  -0.274   2.022  1.00  0.00           H  
HETATM   33  H14 UNL     1      -0.318  -1.012  -1.080  1.00  0.00           H  
HETATM   34  H15 UNL     1       1.158  -1.968  -1.062  1.00  0.00           H  
HETATM   35  H16 UNL     1       0.800   0.860   0.123  1.00  0.00           H  
HETATM   36  H17 UNL     1       1.597   0.363  -1.375  1.00  0.00           H  
HETATM   37  H18 UNL     1       2.994  -2.062  -0.404  1.00  0.00           H  
HETATM   38  H19 UNL     1       3.562  -0.709  -1.403  1.00  0.00           H  
HETATM   39  H20 UNL     1       5.416  -1.760  -0.266  1.00  0.00           H  
HETATM   40  H21 UNL     1       4.647  -1.509   1.387  1.00  0.00           H  
HETATM   41  H22 UNL     1       4.783   0.882  -1.329  1.00  0.00           H  
HETATM   42  H23 UNL     1       6.352  -0.026  -1.334  1.00  0.00           H  
HETATM   43  H24 UNL     1       5.821   2.655   0.134  1.00  0.00           H  
HETATM   44  H25 UNL     1       6.667   2.463  -1.436  1.00  0.00           H  
HETATM   45  H26 UNL     1       7.961   0.815   0.048  1.00  0.00           H  
CONECT    1    2   20
CONECT    2    3   21   22
CONECT    3    4   23   24
CONECT    4    5
CONECT    5    6   25   26
CONECT    6    7   27   28
CONECT    7    8
CONECT    8    9   29   30
CONECT    9   10   31   32
CONECT   10   11
CONECT   11   12   33   34
CONECT   12   13   35   36
CONECT   13   14
CONECT   14   15   37   38
CONECT   15   16   39   40
CONECT   16   17
CONECT   17   18   41   42
CONECT   18   19   43   44
CONECT   19   45
END

HMDB0061822
     RDKit          3D
Hexaethylene glycol
 45 44  0  0  0  0  0  0  0  0999 V2000
   -8.0549    0.7196   -1.0600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1145    1.6318   -0.5912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8757    0.8472   -0.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9869    1.7887    0.3232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7916    1.3244    0.8069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0196    0.5667   -0.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8072    0.0871    0.2365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8523   -0.7746    1.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4618   -1.2094    1.6629 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2611   -1.8542    0.7223 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5730   -1.2289   -0.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3760    0.0180   -0.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5830   -0.1517    0.2789 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4373   -1.0182   -0.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7703   -1.0999    0.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4213    0.1128    0.4663 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7234    0.6667   -0.7645 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4444    1.9759   -0.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5994    1.7100    0.2478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6023   -0.0880   -1.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5284    2.1858    0.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8367    2.3236   -1.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1963    0.1577    0.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5523    0.3063   -1.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0086    0.7348    1.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1925    2.2252    1.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6615   -0.2422   -0.6395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7957    1.2689   -1.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4119   -1.7228    1.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3698   -0.3719    2.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5742   -1.8887    2.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0656   -0.2741    2.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3176   -1.0121   -1.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1580   -1.9684   -1.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7995    0.8603    0.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970    0.3633   -1.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9938   -2.0616   -0.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5624   -0.7087   -1.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4157   -1.7602   -0.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6471   -1.5087    1.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7827    0.8817   -1.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3522   -0.0265   -1.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8213    2.6545    0.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6666    2.4634   -1.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9610    0.8147    0.0485 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
 16 17  1  0
 17 18  1  0
 18 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 11 33  1  0
 11 34  1  0
 12 35  1  0
 12 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 17 41  1  0
 17 42  1  0
 18 43  1  0
 18 44  1  0
 19 45  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Hexagol	ChEBI
Hexaoxyethylene glycol	ChEBI
PEG-6	ChEBI

Chemical Formula

C₁₂H₂₆O₇

Average Molecular Weight

282.3306

Monoisotopic Molecular Weight

282.167853186

IUPAC Name

3,6,9,12,15-pentaoxaheptadecane-1,17-diol

Traditional Name

polyethylene glycol 300

CAS Registry Number

2615-15-8

SMILES

OCCOCCOCCOCCOCCOCCO

InChI Identifier

InChI=1S/C12H26O7/c13-1-3-15-5-7-17-9-11-19-12-10-18-8-6-16-4-2-14/h13-14H,1-12H2

InChI Key

IIRDTKBZINWQAW-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:49793 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Saliva (PMID: 22308371)

Excreta

Biofluid or Excreta

Feces (PMID: 27275383)

Source

Exogenous

Exogenous (HMDB: HMDB0061822)

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
Water Solubility	4.02 g/L	ALOGPS
logP	-0.67	ALOGPS
logP	-1.4	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	14.82	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	86.61 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	69.77 m³·mol⁻¹	ChemAxon
Polarizability	32.52 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
DarkChem	[M+H]+	168.135	31661259
DarkChem	[M-H]-	163.304	31661259
DeepCCS	[M+H]+	158.273	30932474
DeepCCS	[M-H]-	154.253	30932474
DeepCCS	[M-2H]-	191.998	30932474
DeepCCS	[M+Na]+	167.662	30932474
AllCCS	[M+H]+	160.5	32859911
AllCCS	[M+H-H2O]+	157.8	32859911
AllCCS	[M+NH4]+	163.0	32859911
AllCCS	[M+Na]+	163.7	32859911
AllCCS	[M-H]-	168.0	32859911
AllCCS	[M+Na-2H]-	169.1	32859911
AllCCS	[M+HCOO]-	170.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	2.83 minutes	32390414
Predicted by Siyang on May 30, 2022	9.0963 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.36 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1543.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	182.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	119.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	149.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	49.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	218.5 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	299.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	200.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	710.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	221.0 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	846.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	221.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	192.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	301.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	224.9 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	240.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Hexaethylene glycol	OCCOCCOCCOCCOCCOCCO	2951.2	Standard polar	33892256
Hexaethylene glycol	OCCOCCOCCOCCOCCOCCO	2089.4	Standard non polar	33892256
Hexaethylene glycol	OCCOCCOCCOCCOCCOCCO	2067.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Hexaethylene glycol,1TMS,isomer #1	C[Si](C)(C)OCCOCCOCCOCCOCCOCCO	2186.0	Semi standard non polar	33892256
Hexaethylene glycol,2TMS,isomer #1	C[Si](C)(C)OCCOCCOCCOCCOCCOCCO[Si](C)(C)C	2286.6	Semi standard non polar	33892256
Hexaethylene glycol,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCOCCOCCOCCOCCOCCO	2434.8	Semi standard non polar	33892256
Hexaethylene glycol,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCOCCOCCOCCOCCOCCO[Si](C)(C)C(C)(C)C	2750.1	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 - Hexaethylene glycol GC-MS (Non-derivatized) - 70eV, Positive	splash10-02e9-5920000000-0f7efe28e40b2eb9c48f	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hexaethylene glycol GC-MS (2 TMS) - 70eV, Positive	splash10-0075-4980100000-1c4b53e3994f0d317ea6	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hexaethylene glycol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hexaethylene glycol 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 - Hexaethylene glycol 10V, Positive-QTOF	splash10-001i-1090000000-56cf0ccddce1afaa79ad	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexaethylene glycol 20V, Positive-QTOF	splash10-001i-7790000000-3072ddd222ecc4288138	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexaethylene glycol 40V, Positive-QTOF	splash10-0002-9310000000-68fd9a435b444f37a812	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexaethylene glycol 10V, Negative-QTOF	splash10-001i-1190000000-dd41e17458bfc342e8f0	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexaethylene glycol 20V, Negative-QTOF	splash10-001i-5490000000-2c497ce637251c325c62	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexaethylene glycol 40V, Negative-QTOF	splash10-06r6-9600000000-d14641371c3be51a346a	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexaethylene glycol 10V, Negative-QTOF	splash10-001i-6980000000-4114e989a6879ec8edf7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexaethylene glycol 20V, Negative-QTOF	splash10-08gl-9770000000-78ef67c59a2dd5b7d957	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexaethylene glycol 40V, Negative-QTOF	splash10-0bt9-9600000000-735d2e43de1b2d6247bc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexaethylene glycol 10V, Positive-QTOF	splash10-001i-5590000000-78e4149b34e9bf78ad6d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexaethylene glycol 20V, Positive-QTOF	splash10-001s-9530000000-38e33593e8aaf6fa0281	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexaethylene glycol 40V, Positive-QTOF	splash10-0002-9000000000-a967bc6c42cb230050a1	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Feces
Saliva
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	25037050	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22308371	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22308371	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22308371	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22308371	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22308371	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22308371	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22308371	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22308371	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22308371	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22308371	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal Cancer	27275383	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal cancer	27015276	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal cancer	25037050	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

Colorectal cancer

Brown DG, Rao S, Weir TL, O'Malia J, Bazan M, Brown RJ, Ryan EP: Metabolomics and metabolic pathway networks from human colorectal cancers, adjacent mucosa, and stool. Cancer Metab. 2016 Jun 6;4:11. doi: 10.1186/s40170-016-0151-y. eCollection 2016. [PubMed:27275383 ]
Sinha R, Ahn J, Sampson JN, Shi J, Yu G, Xiong X, Hayes RB, Goedert JJ: Fecal Microbiota, Fecal Metabolome, and Colorectal Cancer Interrelations. PLoS One. 2016 Mar 25;11(3):e0152126. doi: 10.1371/journal.pone.0152126. eCollection 2016. [PubMed:27015276 ]
Goedert JJ, Sampson JN, Moore SC, Xiao Q, Xiong X, Hayes RB, Ahn J, Shi J, Sinha R: Fecal metabolomics: assay performance and association with colorectal cancer. Carcinogenesis. 2014 Sep;35(9):2089-96. doi: 10.1093/carcin/bgu131. Epub 2014 Jul 18. [PubMed:25037050 ]

Associated OMIM IDs

114500 (Colorectal cancer)

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

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

17472

PDB ID

Not Available

ChEBI ID

49793

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

Durand M, Peloille S, Thuong NT, Maurizot JC: Triple-helix formation by an oligonucleotide containing one (dA)12 and two (dT)12 sequences bridged by two hexaethylene glycol chains. Biochemistry. 1992 Sep 29;31(38):9197-204. [PubMed:1390706 ]
Maurizot JC, Chevrie K, Durand M, Thuong NT: The lac repressor and its N-terminal headpiece can bind a mini-operator containing a hairpin loop made of a hexaethylene glycol chain. FEBS Lett. 1991 Aug 19;288(1-2):101-4. [PubMed:1879541 ]
Durand M, Chevrie K, Chassignol M, Thuong NT, Maurizot JC: Circular dichroism studies of an oligodeoxyribonucleotide containing a hairpin loop made of a hexaethylene glycol chain: conformation and stability. Nucleic Acids Res. 1990 Nov 11;18(21):6353-9. [PubMed:2243780 ]
Vorobjev P, Tchaika O, Zarytova V: Efficient cleavage of DS DNA by bleomycin conjugated via hexaethylene glycol linker to triplex-forming oligonucleotides. Nucleosides Nucleotides Nucleic Acids. 2004 Oct;23(6-7):1047-51. [PubMed:15560101 ]
Couderc-Azouani S, Sidhu J, Thurn T, Xu R, Bloor DM, Penfold J, Holzwarth JF, Wyn-Jones E: Binding of sodium dodecyl sulfate and hexaethylene glycol mono-n-dodecyl ether to the block copolymer L64: electromotive force, microcalorimetry, surface tension, and small angle neutron scattering investigations of mixed micelles and polymer/micellar surfactant complexes. Langmuir. 2005 Oct 25;21(22):10197-208. [PubMed:16229545 ]
Penfold J, Tucker I, Thomas RK, Taylor DJ, Zhang J, Bell C: Influence of the polyelectrolyte poly(ethyleneimine) on the adsorption of surfactant mixtures of sodium dodecyl sulfate and monododecyl hexaethylene glycol at the air-solution interface. Langmuir. 2006 Oct 10;22(21):8840-9. [PubMed:17014126 ]
Tucker I, Penfold J, Thomas RK, Grillo I, Barker JG, Mildner DF: Self-assembly in mixed dialkyl chain cationic-nonionic surfactant mixtures: dihexadecyldimethyl ammonium bromide-monododecyl hexaethylene glycol (monododecyl dodecaethylene glycol) mixtures. Langmuir. 2008 Aug 5;24(15):7674-87. doi: 10.1021/la703702p. Epub 2008 Jun 26. [PubMed:18582000 ]
Thwala JM, Goodwin JW, Mills PD: Viscoelastic and shear viscosity studies of colloidal silica particles dispersed in monoethylene glycol (MEG), diethylene glycol (DEG), and dodecane stabilized by dodecyl hexaethylene glycol monoether (C12E6). Langmuir. 2008 Nov 18;24(22):12858-66. doi: 10.1021/la8026754. Epub 2008 Oct 14. [PubMed:18850730 ]
Rebbin V, Rothkirch A, Ohta N, Funari SS: Formation mechanism studies of phenylene-bridged periodic mesoporous organosilicas (PMOs). Langmuir. 2010 Jun 1;26(11):9017-22. doi: 10.1021/la904837v. [PubMed:20397657 ]
Hierrezuelo JM, Ruiz CC: Rotational diffusion of coumarin 153 in nanoscopic micellar environments of n-dodecyl-beta-D-maltoside and n-dodecyl-hexaethylene-glycol mixtures. J Phys Chem A. 2012 Dec 27;116(51):12476-85. doi: 10.1021/jp308379j. Epub 2012 Dec 17. [PubMed:23214482 ]

Showing metabocard for Hexaethylene glycol (HMDB0061822)

MOL for HMDB0061822 (Hexaethylene glycol)

3D MOL for HMDB0061822 (Hexaethylene glycol)

3D SDF for HMDB0061822 (Hexaethylene glycol)

3D-SDF for HMDB0061822 (Hexaethylene glycol)

PDB for HMDB0061822 (Hexaethylene glycol)

3D PDB for HMDB0061822 (Hexaethylene glycol)

SMILES for HMDB0061822 (Hexaethylene glycol)

INCHI for HMDB0061822 (Hexaethylene glycol)

Structure for HMDB0061822 (Hexaethylene glycol)

3D Structure for HMDB0061822 (Hexaethylene glycol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra