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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2014-10-08 15:55:32 UTC

Update Date

2022-03-07 03:17:47 UTC

HMDB ID

HMDB0061835

Secondary Accession Numbers

HMDB61835

Metabolite Identification

Common Name

Heptaethylene glycol

Description

Heptaethylene glycol 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). Heptaethylene 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

HMDB0061835
     RDKit          3D
Heptaethylene glycol
 52 51  0  0  0  0  0  0  0  0999 V2000
    7.7731    1.7956    0.6118 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8547    1.9478   -0.4206 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0783    0.6303   -0.6171 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2020    0.8426   -1.6325 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3913   -0.1566   -2.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4399   -0.7295   -1.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1276   -1.2424    0.0229 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4847   -1.8309    1.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5157   -1.0196    1.8400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5038   -0.5696    1.0133 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5477    0.2084    1.6036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1911   -0.4803    2.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1481    0.3129    3.2985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1430    0.7710    2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8916   -0.3947    1.8848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9163    0.1141    1.0479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5634   -1.0061    0.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7032   -0.6706   -0.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2902    0.0589   -1.4880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4138    0.3120   -2.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0013    1.1023   -3.4842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4367    2.3022   -3.0720 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3553    1.8991    1.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1308    2.7642   -0.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4291    2.1042   -1.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6328    0.4555    0.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8625   -0.1242   -0.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7800    0.2166   -2.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0100   -0.9873   -2.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8600   -1.5280   -1.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7119    0.0777   -0.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0214   -2.8208    0.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2812   -2.1621    1.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0147   -1.6854    2.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9800   -0.2204    2.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1236    0.6288    0.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0680    1.1087    2.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6038   -1.4271    2.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5237   -0.7462    3.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7597    1.4538    1.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8990    1.3029    3.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2525   -1.0759    1.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3818   -0.9417    2.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8015   -1.6245   -0.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9534   -1.6219    1.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1505   -1.6261   -0.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5079   -0.1515    0.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1306    0.8898   -1.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9084   -0.6459   -2.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2392    0.5658   -4.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8739    1.2494   -4.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2960    2.3750   -2.1124 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
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 18 47  1  0
 20 48  1  0
 20 49  1  0
 21 50  1  0
 21 51  1  0
 22 52  1  0
M  END


  Mrv0541 02231216542D          

 22 21  0  0  0  0            999 V2000
    9.7086    6.4302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4230    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8520    6.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5664    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2809    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9954    6.4302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7099    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4243    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1388    6.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8533    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5677    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2822    6.4302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9967    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7112    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4256    6.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1401    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8546    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5690    6.4302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2835    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9980    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7124    6.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061835

> <DATABASE_NAME>
hmdb

> <SMILES>
OCCOCCOCCOCCOCCOCCOCCO

> <INCHI_IDENTIFIER>
InChI=1S/C14H30O8/c15-1-3-17-5-7-19-9-11-21-13-14-22-12-10-20-8-6-18-4-2-16/h15-16H,1-14H2

> <INCHI_KEY>
XPJRQAIZZQMSCM-UHFFFAOYSA-N

> <FORMULA>
C14H30O8

> <MOLECULAR_WEIGHT>
326.3832

> <EXACT_MASS>
326.194067936

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
37.92819716569916

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,6,9,12,15,18-hexaoxaicosane-1,20-diol

> <ALOGPS_LOGP>
-0.65

> <JCHEM_LOGP>
-1.490532130666666

> <ALOGPS_LOGS>
-2.32

> <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>
95.84000000000002

> <JCHEM_REFRACTIVITY>
80.81460000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.55e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
heptaethylene glycol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0061835
     RDKit          3D
Heptaethylene glycol
 52 51  0  0  0  0  0  0  0  0999 V2000
    7.7731    1.7956    0.6118 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8547    1.9478   -0.4206 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0783    0.6303   -0.6171 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2020    0.8426   -1.6325 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3913   -0.1566   -2.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4399   -0.7295   -1.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1276   -1.2424    0.0229 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4847   -1.8309    1.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5157   -1.0196    1.8400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5038   -0.5696    1.0133 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5477    0.2084    1.6036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1911   -0.4803    2.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1481    0.3129    3.2985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1430    0.7710    2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8916   -0.3947    1.8848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9163    0.1141    1.0479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5634   -1.0061    0.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7032   -0.6706   -0.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2902    0.0589   -1.4880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4138    0.3120   -2.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0013    1.1023   -3.4842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4367    2.3022   -3.0720 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3553    1.8991    1.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1308    2.7642   -0.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4291    2.1042   -1.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6328    0.4555    0.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8625   -0.1242   -0.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7800    0.2166   -2.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0100   -0.9873   -2.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8600   -1.5280   -1.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7119    0.0777   -0.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0214   -2.8208    0.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2812   -2.1621    1.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0147   -1.6854    2.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9800   -0.2204    2.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1236    0.6288    0.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0680    1.1087    2.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6038   -1.4271    2.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5237   -0.7462    3.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7597    1.4538    1.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8990    1.3029    3.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2525   -1.0759    1.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3818   -0.9417    2.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8015   -1.6245   -0.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9534   -1.6219    1.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1505   -1.6261   -0.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5079   -0.1515    0.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1306    0.8898   -1.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9084   -0.6459   -2.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2392    0.5658   -4.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8739    1.2494   -4.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2960    2.3750   -2.1124 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
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 18 47  1  0
 20 48  1  0
 20 49  1  0
 21 50  1  0
 21 51  1  0
 22 52  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      18.123  12.003   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      19.456  12.773   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.790  12.003   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      22.124  12.773   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      23.457  12.003   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      24.791  12.773   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      26.125  12.003   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      27.458  12.773   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      28.792  12.003   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      30.126  12.773   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      31.459  12.003   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      32.793  12.773   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      34.127  12.003   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      35.461  12.773   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      36.794  12.003   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      38.128  12.773   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      39.462  12.003   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      40.795  12.773   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      42.129  12.003   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      43.463  12.773   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      44.796  12.003   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      46.130  12.773   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   42    0
END

COMPND    HMDB0061835
HETATM    1  O1  UNL     1       7.773   1.796   0.612  1.00  0.00           O  
HETATM    2  C1  UNL     1       6.855   1.948  -0.421  1.00  0.00           C  
HETATM    3  C2  UNL     1       6.078   0.630  -0.617  1.00  0.00           C  
HETATM    4  O2  UNL     1       5.202   0.843  -1.632  1.00  0.00           O  
HETATM    5  C3  UNL     1       4.391  -0.157  -2.038  1.00  0.00           C  
HETATM    6  C4  UNL     1       3.440  -0.730  -1.020  1.00  0.00           C  
HETATM    7  O3  UNL     1       4.128  -1.242   0.023  1.00  0.00           O  
HETATM    8  C5  UNL     1       3.485  -1.831   1.051  1.00  0.00           C  
HETATM    9  C6  UNL     1       2.516  -1.020   1.840  1.00  0.00           C  
HETATM   10  O4  UNL     1       1.504  -0.570   1.013  1.00  0.00           O  
HETATM   11  C7  UNL     1       0.548   0.208   1.604  1.00  0.00           C  
HETATM   12  C8  UNL     1      -0.191  -0.480   2.721  1.00  0.00           C  
HETATM   13  O5  UNL     1      -1.148   0.313   3.298  1.00  0.00           O  
HETATM   14  C9  UNL     1      -2.143   0.771   2.479  1.00  0.00           C  
HETATM   15  C10 UNL     1      -2.892  -0.395   1.885  1.00  0.00           C  
HETATM   16  O6  UNL     1      -3.916   0.114   1.048  1.00  0.00           O  
HETATM   17  C11 UNL     1      -4.563  -1.006   0.540  1.00  0.00           C  
HETATM   18  C12 UNL     1      -5.703  -0.671  -0.386  1.00  0.00           C  
HETATM   19  O7  UNL     1      -5.290   0.059  -1.488  1.00  0.00           O  
HETATM   20  C13 UNL     1      -6.414   0.312  -2.276  1.00  0.00           C  
HETATM   21  C14 UNL     1      -6.001   1.102  -3.484  1.00  0.00           C  
HETATM   22  O8  UNL     1      -5.437   2.302  -3.072  1.00  0.00           O  
HETATM   23  H1  UNL     1       7.355   1.899   1.504  1.00  0.00           H  
HETATM   24  H2  UNL     1       6.131   2.764  -0.224  1.00  0.00           H  
HETATM   25  H3  UNL     1       7.429   2.104  -1.374  1.00  0.00           H  
HETATM   26  H4  UNL     1       5.633   0.455   0.388  1.00  0.00           H  
HETATM   27  H5  UNL     1       6.863  -0.124  -0.869  1.00  0.00           H  
HETATM   28  H6  UNL     1       3.780   0.217  -2.890  1.00  0.00           H  
HETATM   29  H7  UNL     1       5.010  -0.987  -2.477  1.00  0.00           H  
HETATM   30  H8  UNL     1       2.860  -1.528  -1.558  1.00  0.00           H  
HETATM   31  H9  UNL     1       2.712   0.078  -0.802  1.00  0.00           H  
HETATM   32  H10 UNL     1       3.021  -2.821   0.746  1.00  0.00           H  
HETATM   33  H11 UNL     1       4.281  -2.162   1.787  1.00  0.00           H  
HETATM   34  H12 UNL     1       2.015  -1.685   2.607  1.00  0.00           H  
HETATM   35  H13 UNL     1       2.980  -0.220   2.438  1.00  0.00           H  
HETATM   36  H14 UNL     1      -0.124   0.629   0.847  1.00  0.00           H  
HETATM   37  H15 UNL     1       1.068   1.109   2.051  1.00  0.00           H  
HETATM   38  H16 UNL     1      -0.604  -1.427   2.337  1.00  0.00           H  
HETATM   39  H17 UNL     1       0.524  -0.746   3.545  1.00  0.00           H  
HETATM   40  H18 UNL     1      -1.760   1.454   1.689  1.00  0.00           H  
HETATM   41  H19 UNL     1      -2.899   1.303   3.126  1.00  0.00           H  
HETATM   42  H20 UNL     1      -2.253  -1.076   1.276  1.00  0.00           H  
HETATM   43  H21 UNL     1      -3.382  -0.942   2.699  1.00  0.00           H  
HETATM   44  H22 UNL     1      -3.802  -1.624  -0.004  1.00  0.00           H  
HETATM   45  H23 UNL     1      -4.953  -1.622   1.374  1.00  0.00           H  
HETATM   46  H24 UNL     1      -6.151  -1.626  -0.731  1.00  0.00           H  
HETATM   47  H25 UNL     1      -6.508  -0.151   0.179  1.00  0.00           H  
HETATM   48  H26 UNL     1      -7.131   0.890  -1.677  1.00  0.00           H  
HETATM   49  H27 UNL     1      -6.908  -0.646  -2.594  1.00  0.00           H  
HETATM   50  H28 UNL     1      -5.239   0.566  -4.065  1.00  0.00           H  
HETATM   51  H29 UNL     1      -6.874   1.249  -4.167  1.00  0.00           H  
HETATM   52  H30 UNL     1      -5.296   2.375  -2.112  1.00  0.00           H  
CONECT    1    2   23
CONECT    2    3   24   25
CONECT    3    4   26   27
CONECT    4    5
CONECT    5    6   28   29
CONECT    6    7   30   31
CONECT    7    8
CONECT    8    9   32   33
CONECT    9   10   34   35
CONECT   10   11
CONECT   11   12   36   37
CONECT   12   13   38   39
CONECT   13   14
CONECT   14   15   40   41
CONECT   15   16   42   43
CONECT   16   17
CONECT   17   18   44   45
CONECT   18   19   46   47
CONECT   19   20
CONECT   20   21   48   49
CONECT   21   22   50   51
CONECT   22   52
END

HMDB0061835
     RDKit          3D
Heptaethylene glycol
 52 51  0  0  0  0  0  0  0  0999 V2000
    7.7731    1.7956    0.6118 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8547    1.9478   -0.4206 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0783    0.6303   -0.6171 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2020    0.8426   -1.6325 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3913   -0.1566   -2.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4399   -0.7295   -1.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1276   -1.2424    0.0229 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4847   -1.8309    1.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5157   -1.0196    1.8400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5038   -0.5696    1.0133 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5477    0.2084    1.6036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1911   -0.4803    2.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1481    0.3129    3.2985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1430    0.7710    2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8916   -0.3947    1.8848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9163    0.1141    1.0479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5634   -1.0061    0.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7032   -0.6706   -0.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2902    0.0589   -1.4880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4138    0.3120   -2.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0013    1.1023   -3.4842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4367    2.3022   -3.0720 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3553    1.8991    1.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1308    2.7642   -0.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4291    2.1042   -1.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6328    0.4555    0.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8625   -0.1242   -0.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7800    0.2166   -2.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0100   -0.9873   -2.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8600   -1.5280   -1.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7119    0.0777   -0.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0214   -2.8208    0.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2812   -2.1621    1.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0147   -1.6854    2.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9800   -0.2204    2.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1236    0.6288    0.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0680    1.1087    2.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6038   -1.4271    2.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5237   -0.7462    3.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7597    1.4538    1.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8990    1.3029    3.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2525   -1.0759    1.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3818   -0.9417    2.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8015   -1.6245   -0.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9534   -1.6219    1.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1505   -1.6261   -0.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5079   -0.1515    0.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1306    0.8898   -1.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9084   -0.6459   -2.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2392    0.5658   -4.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8739    1.2494   -4.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2960    2.3750   -2.1124 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
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 18 47  1  0
 20 48  1  0
 20 49  1  0
 21 50  1  0
 21 51  1  0
 22 52  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3,6,9,12,15,18-Hexaoxaeicosane-1,20-diol	ChEBI
3,6,9,12,15,18-HEXAOXAICOSANE-1,20-diol	ChEBI

Chemical Formula

C₁₄H₃₀O₈

Average Molecular Weight

326.3832

Monoisotopic Molecular Weight

326.194067936

IUPAC Name

3,6,9,12,15,18-hexaoxaicosane-1,20-diol

Traditional Name

heptaethylene glycol

CAS Registry Number

5617-32-3

SMILES

OCCOCCOCCOCCOCCOCCOCCO

InChI Identifier

InChI=1S/C14H30O8/c15-1-3-17-5-7-19-9-11-21-13-14-22-12-10-20-8-6-18-4-2-16/h15-16H,1-14H2

InChI Key

XPJRQAIZZQMSCM-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:44748 )

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: HMDB0061835)

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	1.55 g/L	ALOGPS
logP	-0.65	ALOGPS
logP	-1.5	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	14.82	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	95.84 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	80.81 m³·mol⁻¹	ChemAxon
Polarizability	37.93 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]+	179.348	31661259
DarkChem	[M-H]-	173.684	31661259
DeepCCS	[M+H]+	165.363	30932474
DeepCCS	[M-H]-	161.668	30932474
DeepCCS	[M-2H]-	199.164	30932474
DeepCCS	[M+Na]+	174.828	30932474
AllCCS	[M+H]+	170.2	32859911
AllCCS	[M+H-H2O]+	167.8	32859911
AllCCS	[M+NH4]+	172.3	32859911
AllCCS	[M+Na]+	172.9	32859911
AllCCS	[M-H]-	177.3	32859911
AllCCS	[M+Na-2H]-	178.6	32859911
AllCCS	[M+HCOO]-	180.1	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.	3.16 minutes	32390414
Predicted by Siyang on May 30, 2022	9.1879 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.19 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1738.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	171.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	129.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	146.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	54.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	217.2 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	311.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	203.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	762.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	261.6 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	872.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	235.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	198.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	275.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	219.6 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	224.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Heptaethylene glycol	OCCOCCOCCOCCOCCOCCOCCO	3112.7	Standard polar	33892256
Heptaethylene glycol	OCCOCCOCCOCCOCCOCCOCCO	2362.6	Standard non polar	33892256
Heptaethylene glycol	OCCOCCOCCOCCOCCOCCOCCO	2358.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Heptaethylene glycol,1TMS,isomer #1	C[Si](C)(C)OCCOCCOCCOCCOCCOCCOCCO	2462.4	Semi standard non polar	33892256
Heptaethylene glycol,2TMS,isomer #1	C[Si](C)(C)OCCOCCOCCOCCOCCOCCOCCO[Si](C)(C)C	2543.7	Semi standard non polar	33892256
Heptaethylene glycol,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCOCCOCCOCCOCCOCCOCCO	2706.3	Semi standard non polar	33892256
Heptaethylene glycol,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCOCCOCCOCCOCCOCCOCCO[Si](C)(C)C(C)(C)C	3022.8	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 - Heptaethylene glycol GC-MS (Non-derivatized) - 70eV, Positive	splash10-07fr-6970000000-dbcac2531c388222152d	2017-08-28	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Heptaethylene glycol GC-MS (2 TMS) - 70eV, Positive	splash10-05fs-6694100000-90332aea8da91b242695	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Heptaethylene 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 - Heptaethylene glycol 10V, Positive-QTOF	splash10-004i-1229000000-0296d078bde3699c9715	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptaethylene glycol 20V, Positive-QTOF	splash10-004i-8955000000-368c123d21734a4e676e	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptaethylene glycol 40V, Positive-QTOF	splash10-0002-9420000000-c19fc8c234a26be56445	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptaethylene glycol 10V, Negative-QTOF	splash10-004i-2329000000-27ca01f5867d3a47d5d6	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptaethylene glycol 20V, Negative-QTOF	splash10-004i-7978000000-e427b4002b41b7746304	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptaethylene glycol 40V, Negative-QTOF	splash10-06r6-9620000000-17b4f1eb635f7ba3fa0b	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptaethylene glycol 10V, Positive-QTOF	splash10-004i-4349000000-cd5ffd66014f02f445d2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptaethylene glycol 20V, Positive-QTOF	splash10-00os-9744000000-7e5b49b412d257dc1d94	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptaethylene glycol 40V, Positive-QTOF	splash10-0002-9200000000-20292f1cd9e4e936161c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptaethylene glycol 10V, Negative-QTOF	splash10-01t9-7789000000-dc743a46649d781955d7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptaethylene glycol 20V, Negative-QTOF	splash10-08i3-9665000000-425d6b4ab5bd91e78e4c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptaethylene glycol 40V, Negative-QTOF	splash10-08gj-8900000000-7aee5173c67ee7ab08a4	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces
Saliva

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
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

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

DB03394

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

79718

PDB ID

Not Available

ChEBI ID

44748

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

Yamamoto I, Mazumi T, Handa T, Miyajima K: Effects of 1,2-diacylglycerol and cholesterol on the hydrolysis activity of phospholipase D in egg-yolk phosphatidylcholine bilayers. Biochim Biophys Acta. 1993 Feb 9;1145(2):293-7. [PubMed:8431462 ]
Heerklotz H, Seelig J: Correlation of membrane/water partition coefficients of detergents with the critical micelle concentration. Biophys J. 2000 May;78(5):2435-40. [PubMed:10777739 ]
Inoue T, Yokoyama Y, Zheng LQ: Hofmeister anion effect on aqueous phase behavior of heptaethylene glycol dodecyl ether. J Colloid Interface Sci. 2004 Jun 1;274(1):349-53. [PubMed:15120312 ]
Wang W, Huang J, Ren Z: Synthesis of germanium nanocubes by a low-temperature inverse micelle solvothermal technique. Langmuir. 2005 Jan 18;21(2):751-4. [PubMed:15641850 ]
Zhu X, Dickerson TJ, Rogers CJ, Kaufmann GF, Mee JM, McKenzie KM, Janda KD, Wilson IA: Complete reaction cycle of a cocaine catalytic antibody at atomic resolution. Structure. 2006 Feb;14(2):205-16. [PubMed:16472740 ]
Yang W, Wu R, Kong B, Zhang X, Yang X: Molecular dynamics simulations of film rupture in water/surfactant systems. J Phys Chem B. 2009 Jun 18;113(24):8332-8. doi: 10.1021/jp9010108. [PubMed:19476315 ]
Yang W, Yang X: Molecular dynamics study of the influence of calcium ions on foam stability. J Phys Chem B. 2010 Aug 12;114(31):10066-74. doi: 10.1021/jp1022828. [PubMed:20684630 ]
Ahmad SA, Wong LS, ul-Haq E, Hobbs JK, Leggett GJ, Micklefield J: Protein micro- and nanopatterning using aminosilanes with protein-resistant photolabile protecting groups. J Am Chem Soc. 2011 Mar 2;133(8):2749-59. doi: 10.1021/ja1103662. Epub 2011 Feb 8. [PubMed:21302963 ]
Wikipedia [Link]

Showing metabocard for Heptaethylene glycol (HMDB0061835)

MOL for HMDB0061835 (Heptaethylene glycol)

3D MOL for HMDB0061835 (Heptaethylene glycol)

3D SDF for HMDB0061835 (Heptaethylene glycol)

3D-SDF for HMDB0061835 (Heptaethylene glycol)

PDB for HMDB0061835 (Heptaethylene glycol)

3D PDB for HMDB0061835 (Heptaethylene glycol)

SMILES for HMDB0061835 (Heptaethylene glycol)

INCHI for HMDB0061835 (Heptaethylene glycol)

Structure for HMDB0061835 (Heptaethylene glycol)

3D Structure for HMDB0061835 (Heptaethylene glycol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra