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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2017-08-01 02:16:47 UTC

Update Date

2022-03-07 03:18:00 UTC

HMDB ID

HMDB0094680

Secondary Accession Numbers

HMDB94680

Metabolite Identification

Common Name

Octaethylene glycol

Description

Octaethylene glycol, also known as 3,6,9,12,15,18,21-heptaoxatricosane-1,23-diol, is classified as a member of the polyethylene glycols. Polyethylene glycols are oligomers or polymers of ethylene oxide, with the general formula (C2H4O)n (with n>=3). Octaethylene glycol is considered to be practically insoluble (in water) and relatively neutral. (ChemoSummarizer)

Structure

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

HMDB0094680
     RDKit          3D
Octaethylene glycol
 59 58  0  0  0  0  0  0  0  0999 V2000
    8.5332    1.6709    0.2845 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1412    0.7924    1.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8521    1.3472    1.9020 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9242    1.4141    0.8929 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7025    1.8930    1.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6816    1.9719    0.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3256    0.8290   -0.4422 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2444    0.1022   -1.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7153   -1.1268   -1.7976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7878   -0.8581   -2.7298 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6539   -0.2486   -2.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9629   -1.1325   -1.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1706   -0.4526   -0.9028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8736   -1.0936    0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3291   -2.4543   -0.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1230   -2.3867   -1.4450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2378   -1.6234   -1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0954   -2.1480   -0.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2114   -1.2956   -0.0861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0815   -1.6676    0.9040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2653   -0.7585    0.9776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0243    0.5519    1.2349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2467    1.2557    0.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1956    2.6937    0.9203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4175    3.5043    0.0952 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0166    1.1473   -0.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9254    0.6433    2.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9503   -0.1901    0.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5757    0.6219    2.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0661    2.3037    2.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2794    1.3877    2.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8742    2.9556    1.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7287    2.3893    0.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9701    2.7935   -0.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6847    0.7354   -1.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0357   -0.2124   -0.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6338   -1.5379   -2.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4310   -1.9230   -1.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9561   -0.1936   -3.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7340    0.7863   -1.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7255   -2.1234   -1.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6527   -1.3262   -0.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7369   -0.4661    0.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2212   -1.1821    1.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4296   -3.1024   -0.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8938   -2.9248    0.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9897   -0.5419   -1.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8731   -1.6157   -2.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3581   -3.1916   -0.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6203   -2.0648    0.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5382   -1.5603    1.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3726   -2.7342    0.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9141   -0.9292    0.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8932   -1.1438    1.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6231    1.3111   -0.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1770    0.9477    0.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2260    3.0960    0.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7703    2.6992    1.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8558    4.3651   -0.0157 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
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 17 47  1  0
 17 48  1  0
 18 49  1  0
 18 50  1  0
 20 51  1  0
 20 52  1  0
 21 53  1  0
 21 54  1  0
 23 55  1  0
 23 56  1  0
 24 57  1  0
 24 58  1  0
 25 59  1  0
M  END

      
  Mrv1652312201718082D          

 25 24  0  0  0  0            999 V2000
    0.3577    0.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3567   -0.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711    0.1893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0722   -0.2231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866    0.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5011   -0.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6445    0.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9301   -0.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2156    0.1893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3590   -0.2231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0735    0.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7879   -0.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9314    0.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2169   -0.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5024    0.1893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6458   -0.2231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3603    0.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0748   -0.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2182    0.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5037   -0.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7892    0.1893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9327   -0.2231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6471    0.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3616   -0.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0761    0.1893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  7  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6  9  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 13  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 19  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 18 21  1  0  0  0  0
 12 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0094680

> <DATABASE_NAME>
hmdb

> <SMILES>
OCCOCCOCCOCCOCCOCCOCCOCCO

> <INCHI_IDENTIFIER>
InChI=1S/C16H34O9/c17-1-3-19-5-7-21-9-11-23-13-15-25-16-14-24-12-10-22-8-6-20-4-2-18/h17-18H,1-16H2

> <INCHI_KEY>
GLZWNFNQMJAZGY-UHFFFAOYSA-N

> <FORMULA>
C16H34O9

> <MOLECULAR_WEIGHT>
370.4358

> <EXACT_MASS>
370.220282686

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
43.34957379097847

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,6,9,12,15,18,21-heptaoxatricosane-1,23-diol

> <ALOGPS_LOGP>
-0.63

> <JCHEM_LOGP>
-1.5375076390000002

> <ALOGPS_LOGS>
-2.72

> <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>
105.07000000000002

> <JCHEM_REFRACTIVITY>
91.85810000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
octaethylene glycol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0094680
     RDKit          3D
Octaethylene glycol
 59 58  0  0  0  0  0  0  0  0999 V2000
    8.5332    1.6709    0.2845 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1412    0.7924    1.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8521    1.3472    1.9020 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9242    1.4141    0.8929 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7025    1.8930    1.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6816    1.9719    0.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3256    0.8290   -0.4422 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2444    0.1022   -1.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7153   -1.1268   -1.7976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7878   -0.8581   -2.7298 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6539   -0.2486   -2.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9629   -1.1325   -1.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1706   -0.4526   -0.9028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8736   -1.0936    0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3291   -2.4543   -0.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1230   -2.3867   -1.4450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2378   -1.6234   -1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0954   -2.1480   -0.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2114   -1.2956   -0.0861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0815   -1.6676    0.9040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2653   -0.7585    0.9776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0243    0.5519    1.2349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2467    1.2557    0.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1956    2.6937    0.9203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4175    3.5043    0.0952 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0166    1.1473   -0.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9254    0.6433    2.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9503   -0.1901    0.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5757    0.6219    2.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0661    2.3037    2.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2794    1.3877    2.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8742    2.9556    1.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7287    2.3893    0.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9701    2.7935   -0.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6847    0.7354   -1.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0357   -0.2124   -0.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6338   -1.5379   -2.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4310   -1.9230   -1.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9561   -0.1936   -3.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7340    0.7863   -1.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7255   -2.1234   -1.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6527   -1.3262   -0.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7369   -0.4661    0.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2212   -1.1821    1.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4296   -3.1024   -0.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8938   -2.9248    0.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9897   -0.5419   -1.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8731   -1.6157   -2.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3581   -3.1916   -0.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6203   -2.0648    0.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5382   -1.5603    1.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3726   -2.7342    0.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9141   -0.9292    0.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8932   -1.1438    1.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6231    1.3111   -0.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1770    0.9477    0.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2260    3.0960    0.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7703    2.6992    1.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8558    4.3651   -0.0157 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
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 17 47  1  0
 17 48  1  0
 18 49  1  0
 18 50  1  0
 20 51  1  0
 20 52  1  0
 21 53  1  0
 21 54  1  0
 23 55  1  0
 23 56  1  0
 24 57  1  0
 24 58  1  0
 25 59  1  0
M  END

HEADER    PROTEIN                                 20-DEC-17   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-DEC-17         0                                  
HETATM    1  C   UNK     0       0.668   0.353   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.666  -0.416   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.999   0.353   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       2.001  -0.416   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.335   0.353   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.669  -0.416   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.670   0.353   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.336  -0.416   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       6.002   0.353   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      10.003  -0.416   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      11.337   0.353   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.671  -0.416   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.672   0.353   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      15.338  -0.416   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      14.004   0.353   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      18.005  -0.416   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      19.339   0.353   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      20.673  -0.416   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      24.674   0.353   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      23.340  -0.416   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      22.007   0.353   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      26.008  -0.416   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      27.341   0.353   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      28.675  -0.416   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      30.009   0.353   0.000  0.00  0.00           O+0
CONECT    1    2    4                                                       
CONECT    2    1    3                                                       
CONECT    3    2                                                            
CONECT    4    1    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    9                                                       
CONECT    7    8   10                                                       
CONECT    8    7    9                                                       
CONECT    9    8    6                                                       
CONECT   10    7   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   15                                                       
CONECT   13   14   16                                                       
CONECT   14   13   15                                                       
CONECT   15   14   12                                                       
CONECT   16   13   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   21                                                       
CONECT   19   20   22                                                       
CONECT   20   19   21                                                       
CONECT   21   20   18                                                       
CONECT   22   19   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   48    0
END

COMPND    HMDB0094680
HETATM    1  O1  UNL     1       8.533   1.671   0.285  1.00  0.00           O  
HETATM    2  C1  UNL     1       8.141   0.792   1.285  1.00  0.00           C  
HETATM    3  C2  UNL     1       6.852   1.347   1.902  1.00  0.00           C  
HETATM    4  O2  UNL     1       5.924   1.414   0.893  1.00  0.00           O  
HETATM    5  C3  UNL     1       4.702   1.893   1.272  1.00  0.00           C  
HETATM    6  C4  UNL     1       3.682   1.972   0.185  1.00  0.00           C  
HETATM    7  O3  UNL     1       3.326   0.829  -0.442  1.00  0.00           O  
HETATM    8  C5  UNL     1       4.244   0.102  -1.107  1.00  0.00           C  
HETATM    9  C6  UNL     1       3.715  -1.127  -1.798  1.00  0.00           C  
HETATM   10  O4  UNL     1       2.788  -0.858  -2.730  1.00  0.00           O  
HETATM   11  C7  UNL     1       1.654  -0.249  -2.320  1.00  0.00           C  
HETATM   12  C8  UNL     1       0.963  -1.133  -1.260  1.00  0.00           C  
HETATM   13  O5  UNL     1      -0.171  -0.453  -0.903  1.00  0.00           O  
HETATM   14  C9  UNL     1      -0.874  -1.094   0.081  1.00  0.00           C  
HETATM   15  C10 UNL     1      -1.329  -2.454  -0.344  1.00  0.00           C  
HETATM   16  O6  UNL     1      -2.123  -2.387  -1.445  1.00  0.00           O  
HETATM   17  C11 UNL     1      -3.238  -1.623  -1.278  1.00  0.00           C  
HETATM   18  C12 UNL     1      -4.095  -2.148  -0.160  1.00  0.00           C  
HETATM   19  O7  UNL     1      -5.211  -1.296  -0.086  1.00  0.00           O  
HETATM   20  C13 UNL     1      -6.081  -1.668   0.904  1.00  0.00           C  
HETATM   21  C14 UNL     1      -7.265  -0.759   0.978  1.00  0.00           C  
HETATM   22  O8  UNL     1      -7.024   0.552   1.235  1.00  0.00           O  
HETATM   23  C15 UNL     1      -6.247   1.256   0.363  1.00  0.00           C  
HETATM   24  C16 UNL     1      -6.196   2.694   0.920  1.00  0.00           C  
HETATM   25  O9  UNL     1      -5.418   3.504   0.095  1.00  0.00           O  
HETATM   26  H1  UNL     1       9.017   1.147  -0.400  1.00  0.00           H  
HETATM   27  H2  UNL     1       8.925   0.643   2.057  1.00  0.00           H  
HETATM   28  H3  UNL     1       7.950  -0.190   0.814  1.00  0.00           H  
HETATM   29  H4  UNL     1       6.576   0.622   2.702  1.00  0.00           H  
HETATM   30  H5  UNL     1       7.066   2.304   2.391  1.00  0.00           H  
HETATM   31  H6  UNL     1       4.279   1.388   2.166  1.00  0.00           H  
HETATM   32  H7  UNL     1       4.874   2.956   1.620  1.00  0.00           H  
HETATM   33  H8  UNL     1       2.729   2.389   0.648  1.00  0.00           H  
HETATM   34  H9  UNL     1       3.970   2.794  -0.531  1.00  0.00           H  
HETATM   35  H10 UNL     1       4.685   0.735  -1.913  1.00  0.00           H  
HETATM   36  H11 UNL     1       5.036  -0.212  -0.375  1.00  0.00           H  
HETATM   37  H12 UNL     1       4.634  -1.538  -2.360  1.00  0.00           H  
HETATM   38  H13 UNL     1       3.431  -1.923  -1.064  1.00  0.00           H  
HETATM   39  H14 UNL     1       0.956  -0.194  -3.218  1.00  0.00           H  
HETATM   40  H15 UNL     1       1.734   0.786  -1.965  1.00  0.00           H  
HETATM   41  H16 UNL     1       0.726  -2.123  -1.750  1.00  0.00           H  
HETATM   42  H17 UNL     1       1.653  -1.326  -0.432  1.00  0.00           H  
HETATM   43  H18 UNL     1      -1.737  -0.466   0.394  1.00  0.00           H  
HETATM   44  H19 UNL     1      -0.221  -1.182   1.002  1.00  0.00           H  
HETATM   45  H20 UNL     1      -0.430  -3.102  -0.562  1.00  0.00           H  
HETATM   46  H21 UNL     1      -1.894  -2.925   0.508  1.00  0.00           H  
HETATM   47  H22 UNL     1      -2.990  -0.542  -1.142  1.00  0.00           H  
HETATM   48  H23 UNL     1      -3.873  -1.616  -2.216  1.00  0.00           H  
HETATM   49  H24 UNL     1      -4.358  -3.192  -0.319  1.00  0.00           H  
HETATM   50  H25 UNL     1      -3.620  -2.065   0.847  1.00  0.00           H  
HETATM   51  H26 UNL     1      -5.538  -1.560   1.880  1.00  0.00           H  
HETATM   52  H27 UNL     1      -6.373  -2.734   0.781  1.00  0.00           H  
HETATM   53  H28 UNL     1      -7.914  -0.929   0.085  1.00  0.00           H  
HETATM   54  H29 UNL     1      -7.893  -1.144   1.839  1.00  0.00           H  
HETATM   55  H30 UNL     1      -6.623   1.311  -0.668  1.00  0.00           H  
HETATM   56  H31 UNL     1      -5.177   0.948   0.315  1.00  0.00           H  
HETATM   57  H32 UNL     1      -7.226   3.096   0.940  1.00  0.00           H  
HETATM   58  H33 UNL     1      -5.770   2.699   1.939  1.00  0.00           H  
HETATM   59  H34 UNL     1      -5.856   4.365  -0.016  1.00  0.00           H  
CONECT    1    2   26
CONECT    2    3   27   28
CONECT    3    4   29   30
CONECT    4    5
CONECT    5    6   31   32
CONECT    6    7   33   34
CONECT    7    8
CONECT    8    9   35   36
CONECT    9   10   37   38
CONECT   10   11
CONECT   11   12   39   40
CONECT   12   13   41   42
CONECT   13   14
CONECT   14   15   43   44
CONECT   15   16   45   46
CONECT   16   17
CONECT   17   18   47   48
CONECT   18   19   49   50
CONECT   19   20
CONECT   20   21   51   52
CONECT   21   22   53   54
CONECT   22   23
CONECT   23   24   55   56
CONECT   24   25   57   58
CONECT   25   59
END

HMDB0094680
     RDKit          3D
Octaethylene glycol
 59 58  0  0  0  0  0  0  0  0999 V2000
    8.5332    1.6709    0.2845 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1412    0.7924    1.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8521    1.3472    1.9020 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9242    1.4141    0.8929 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7025    1.8930    1.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6816    1.9719    0.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3256    0.8290   -0.4422 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2444    0.1022   -1.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7153   -1.1268   -1.7976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7878   -0.8581   -2.7298 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6539   -0.2486   -2.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9629   -1.1325   -1.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1706   -0.4526   -0.9028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8736   -1.0936    0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3291   -2.4543   -0.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1230   -2.3867   -1.4450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2378   -1.6234   -1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0954   -2.1480   -0.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2114   -1.2956   -0.0861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0815   -1.6676    0.9040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2653   -0.7585    0.9776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0243    0.5519    1.2349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2467    1.2557    0.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1956    2.6937    0.9203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4175    3.5043    0.0952 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0166    1.1473   -0.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9254    0.6433    2.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9503   -0.1901    0.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5757    0.6219    2.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0661    2.3037    2.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2794    1.3877    2.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8742    2.9556    1.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7287    2.3893    0.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9701    2.7935   -0.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6847    0.7354   -1.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0357   -0.2124   -0.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6338   -1.5379   -2.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4310   -1.9230   -1.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9561   -0.1936   -3.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7340    0.7863   -1.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7255   -2.1234   -1.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6527   -1.3262   -0.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7369   -0.4661    0.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2212   -1.1821    1.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4296   -3.1024   -0.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8938   -2.9248    0.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9897   -0.5419   -1.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8731   -1.6157   -2.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3581   -3.1916   -0.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6203   -2.0648    0.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5382   -1.5603    1.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3726   -2.7342    0.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9141   -0.9292    0.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8932   -1.1438    1.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6231    1.3111   -0.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1770    0.9477    0.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2260    3.0960    0.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7703    2.6992    1.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8558    4.3651   -0.0157 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
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 17 47  1  0
 17 48  1  0
 18 49  1  0
 18 50  1  0
 20 51  1  0
 20 52  1  0
 21 53  1  0
 21 54  1  0
 23 55  1  0
 23 56  1  0
 24 57  1  0
 24 58  1  0
 25 59  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-diol	ChEBI

Chemical Formula

C₁₆H₃₄O₉

Average Molecular Weight

370.4358

Monoisotopic Molecular Weight

370.220282686

IUPAC Name

3,6,9,12,15,18,21-heptaoxatricosane-1,23-diol

Traditional Name

octaethylene glycol

CAS Registry Number

Not Available

SMILES

OCCOCCOCCOCCOCCOCCOCCOCCO

InChI Identifier

InChI=1S/C16H34O9/c17-1-3-19-5-7-21-9-11-23-13-15-25-16-14-24-12-10-22-8-6-20-4-2-18/h17-18H,1-16H2

InChI Key

GLZWNFNQMJAZGY-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:44794 )

Ontology

Not Available

Feces (PMID: 27275383)

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	-0.63	ALOGPS
logP	-1.5	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	14.82	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	105.07 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	91.86 m³·mol⁻¹	ChemAxon
Polarizability	43.35 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]+	189.754	31661259
DarkChem	[M-H]-	183.32	31661259
DeepCCS	[M+H]+	174.224	30932474
DeepCCS	[M-H]-	171.025	30932474
DeepCCS	[M-2H]-	207.455	30932474
DeepCCS	[M+Na]+	183.233	30932474
AllCCS	[M+H]+	179.7	32859911
AllCCS	[M+H-H2O]+	177.7	32859911
AllCCS	[M+NH4]+	181.6	32859911
AllCCS	[M+Na]+	182.1	32859911
AllCCS	[M-H]-	186.1	32859911
AllCCS	[M+Na-2H]-	187.6	32859911
AllCCS	[M+HCOO]-	189.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Octaethylene glycol	OCCOCCOCCOCCOCCOCCOCCOCCO	3208.8	Standard polar	33892256
Octaethylene glycol	OCCOCCOCCOCCOCCOCCOCCOCCO	2627.4	Standard non polar	33892256
Octaethylene glycol	OCCOCCOCCOCCOCCOCCOCCOCCO	2647.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Octaethylene glycol,1TMS,isomer #1	C[Si](C)(C)OCCOCCOCCOCCOCCOCCOCCOCCO	2734.8	Semi standard non polar	33892256
Octaethylene glycol,2TMS,isomer #1	C[Si](C)(C)OCCOCCOCCOCCOCCOCCOCCOCCO[Si](C)(C)C	2805.5	Semi standard non polar	33892256
Octaethylene glycol,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCOCCOCCOCCOCCOCCOCCOCCO	2978.5	Semi standard non polar	33892256
Octaethylene glycol,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCOCCOCCOCCOCCOCCOCCOCCO[Si](C)(C)C(C)(C)C	3297.1	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 - Octaethylene glycol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0gvk-7892000000-0770a2d3e076fe861c61	2017-08-28	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Octaethylene glycol GC-MS (2 TMS) - 70eV, Positive	splash10-00xr-6697200000-710e82de90b432b351b5	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Octaethylene 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 - Octaethylene glycol 10V, Positive-QTOF	splash10-00di-1119000000-ed249b03ab11991ae94b	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octaethylene glycol 20V, Positive-QTOF	splash10-0kmj-8958000000-0646690688cf7e3e4e4b	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octaethylene glycol 40V, Positive-QTOF	splash10-0002-9431000000-30bf77a822397bc6b9ed	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octaethylene glycol 10V, Negative-QTOF	splash10-014i-2329000000-23c782fdff995e0866d0	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octaethylene glycol 20V, Negative-QTOF	splash10-014i-5659000000-144153a271894ebf3e8a	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octaethylene glycol 40V, Negative-QTOF	splash10-08g4-9720000000-3d5018d69d08442e987c	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octaethylene glycol 10V, Positive-QTOF	splash10-00di-4249000000-ed23c72c71a2e13a5c7f	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octaethylene glycol 20V, Positive-QTOF	splash10-0c0a-9758000000-ec72ee5eb5ba1196b4a8	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octaethylene glycol 40V, Positive-QTOF	splash10-0002-9300000000-85f646da61dce09c2fdb	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octaethylene glycol 10V, Negative-QTOF	splash10-07vi-6598000000-be90e7beb6880adf1acb	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octaethylene glycol 20V, Negative-QTOF	splash10-0903-7395000000-d39b96d5424c1ade10d9	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octaethylene glycol 40V, Negative-QTOF	splash10-06rt-5910000000-da2ed8e9240ed4f15da1	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces

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

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal cancer	25037050	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

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

DB04535

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

78798

PDB ID

Not Available

ChEBI ID

44794

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

Not Available

Showing metabocard for Octaethylene glycol (HMDB0094680)

MOL for HMDB0094680 (Octaethylene glycol)

3D MOL for HMDB0094680 (Octaethylene glycol)

3D SDF for HMDB0094680 (Octaethylene glycol)

3D-SDF for HMDB0094680 (Octaethylene glycol)

PDB for HMDB0094680 (Octaethylene glycol)

3D PDB for HMDB0094680 (Octaethylene glycol)

SMILES for HMDB0094680 (Octaethylene glycol)

INCHI for HMDB0094680 (Octaethylene glycol)

Structure for HMDB0094680 (Octaethylene glycol)

3D Structure for HMDB0094680 (Octaethylene glycol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra