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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:56:12 UTC

Update Date

2021-09-26 22:56:16 UTC

HMDB ID

HMDB0246913

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Tetraethylene glycol monododecyl ether

Description

Tetraethylene glycol monododecyl ether, also known as C-12-e-4 or dodecyl tetra(oxyethylene) ether, belongs to the class of organic compounds known as polyethylene glycols. These are oligomers or polymers of ethylene oxide, with the general formula (C2H4O)n (with n>=3). Based on a literature review a significant number of articles have been published on Tetraethylene glycol monododecyl ether. This compound has been identified in human blood as reported by (PMID: 31557052 ). Tetraethylene glycol monododecyl ether is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Tetraethylene glycol monododecyl ether is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0246913
     RDKit          3D
Tetraethylene glycol monododecyl ether
 67 66  0  0  0  0  0  0  0  0999 V2000
  -10.7678    0.0139    0.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3173   -0.1613   -0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6638    1.1892   -0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2157    1.1073   -0.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4098    0.2892    0.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9567    0.2358    0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1975   -0.5920    1.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7226   -0.6983    0.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5311   -1.3329   -0.6577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0771   -1.4258   -0.9798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4404   -0.0466   -1.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0329   -0.2822   -1.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6548   -1.0813   -0.3996 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6616   -0.5948    0.8543 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3175    0.7003    1.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5638    0.9787    0.9861 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3537    1.0297   -0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7098   -0.1590   -0.8631 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5829    0.2421   -1.8819 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7555    0.8027   -1.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5298   -0.1665   -0.6274 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7536    0.4329   -0.2353 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3919   -0.5332    0.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7167   -0.0216    1.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4671    1.1323    1.8013 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8235    0.6310    1.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3202    0.5116   -0.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1519   -0.9934    0.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2429   -0.6973   -0.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8656   -0.8072    0.7809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7346    1.6774    0.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2214    1.7991   -0.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7934    2.1148   -0.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1924    0.5904   -1.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5226    0.7204    1.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8509   -0.7357    0.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5721    1.2794    0.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9114   -0.1431   -0.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6489   -1.5787    1.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2156   -0.0215    2.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3576    0.3574    0.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1844   -1.2102    1.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0145   -0.7137   -1.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9821   -2.3371   -0.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5666   -2.0155   -0.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2143   -1.3681    1.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6862    1.5609    0.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0558    0.9078    2.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0485    1.8657   -0.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787    1.4142    0.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1529   -0.9206   -0.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8989   -0.6647   -1.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7185    1.8046   -1.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3822    0.9018   -2.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0137   -0.3739    0.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8057   -1.0730   -1.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6829   -0.7342    1.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4837   -1.4395   -0.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3611    0.1550    0.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1452   -0.8268    1.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9443    1.0448    2.6465 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
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 12 13  1  0
 13 14  1  0
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 23 24  1  0
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  1 26  1  0
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  2 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
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 25 67  1  0
M  END

  Mrv1652309112101562D          

 25 24  0  0  0  0            999 V2000
   12.8980    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3270    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0414    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7559    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4704    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1849    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8993    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6138    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3283    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0427    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7572    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4717    8.2717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1862    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9006    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6151    7.8592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3296    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0440    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7585    8.2717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4730    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1874    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9019    7.8592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.6164    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3309    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0453    8.2717    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
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M  END
> <DATABASE_ID>
HMDB0246913

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCOCCOCCOCCOCCO

> <INCHI_IDENTIFIER>
InChI=1S/C20H42O5/c1-2-3-4-5-6-7-8-9-10-11-13-22-15-17-24-19-20-25-18-16-23-14-12-21/h21H,2-20H2,1H3

> <INCHI_KEY>
WPMWEFXCIYCJSA-UHFFFAOYSA-N

> <FORMULA>
C20H42O5

> <MOLECULAR_WEIGHT>
362.551

> <EXACT_MASS>
362.303224452

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
47.43165402730369

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,6,9,12-tetraoxatetracosan-1-ol

> <ALOGPS_LOGP>
4.48

> <JCHEM_LOGP>
4.173969232666666

> <ALOGPS_LOGS>
-5.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.121155523152112

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7458065741732653

> <JCHEM_POLAR_SURFACE_AREA>
57.150000000000006

> <JCHEM_REFRACTIVITY>
103.11689999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.98e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,6,9,12-tetraoxatetracosan-1-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0246913
     RDKit          3D
Tetraethylene glycol monododecyl ether
 67 66  0  0  0  0  0  0  0  0999 V2000
  -10.7678    0.0139    0.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3173   -0.1613   -0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6638    1.1892   -0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2157    1.1073   -0.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4098    0.2892    0.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9567    0.2358    0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1975   -0.5920    1.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7226   -0.6983    0.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5311   -1.3329   -0.6577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0771   -1.4258   -0.9798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4404   -0.0466   -1.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0329   -0.2822   -1.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6548   -1.0813   -0.3996 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6616   -0.5948    0.8543 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3175    0.7003    1.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5638    0.9787    0.9861 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3537    1.0297   -0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7098   -0.1590   -0.8631 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5829    0.2421   -1.8819 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7555    0.8027   -1.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5298   -0.1665   -0.6274 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7536    0.4329   -0.2353 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3919   -0.5332    0.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7167   -0.0216    1.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4671    1.1323    1.8013 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6489   -1.5787    1.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2156   -0.0215    2.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3576    0.3574    0.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1844   -1.2102    1.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0145   -0.7137   -1.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9821   -2.3371   -0.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5666   -2.0155   -0.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8860   -1.9753   -1.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4523    0.4440   -0.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8697    0.6145   -1.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5593    0.6602   -1.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0246   -0.8605   -2.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6321   -0.6234    1.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2143   -1.3681    1.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6862    1.5609    0.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0558    0.9078    2.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0485    1.8657   -0.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787    1.4142    0.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1529   -0.9206   -0.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8989   -0.6647   -1.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7185    1.8046   -1.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3822    0.9018   -2.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0137   -0.3739    0.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8057   -1.0730   -1.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6829   -0.7342    1.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4837   -1.4395   -0.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3611    0.1550    0.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1452   -0.8268    1.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9443    1.0448    2.6465 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
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  0
 12 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  0
 15 54  1  0
 17 55  1  0
 17 56  1  0
 18 57  1  0
 18 58  1  0
 20 59  1  0
 20 60  1  0
 21 61  1  0
 21 62  1  0
 23 63  1  0
 23 64  1  0
 24 65  1  0
 24 66  1  0
 25 67  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      24.076  15.440   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      25.410  14.670   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      26.744  15.440   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      28.077  14.670   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      29.411  15.440   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      30.745  14.670   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      32.078  15.440   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      33.412  14.670   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      34.746  15.440   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      36.079  14.670   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      37.413  15.440   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      38.747  14.670   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      40.080  15.440   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      41.414  14.670   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      42.748  15.440   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      44.082  14.670   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      45.415  15.440   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      46.749  14.670   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      48.083  15.440   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      49.416  14.670   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      50.750  15.440   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      52.084  14.670   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      53.417  15.440   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      54.751  14.670   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      56.085  15.440   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   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    HMDB0246913
HETATM    1  C1  UNL     1     -10.768   0.014   0.400  1.00  0.00           C  
HETATM    2  C2  UNL     1      -9.317  -0.161  -0.004  1.00  0.00           C  
HETATM    3  C3  UNL     1      -8.664   1.189  -0.067  1.00  0.00           C  
HETATM    4  C4  UNL     1      -7.216   1.107  -0.466  1.00  0.00           C  
HETATM    5  C5  UNL     1      -6.410   0.289   0.496  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.957   0.236   0.056  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.197  -0.592   1.050  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.723  -0.698   0.685  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.531  -1.333  -0.658  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.077  -1.426  -0.980  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.440  -0.047  -1.007  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.033  -0.282  -1.347  1.00  0.00           C  
HETATM   13  O1  UNL     1       1.655  -1.081  -0.400  1.00  0.00           O  
HETATM   14  C13 UNL     1       1.662  -0.595   0.854  1.00  0.00           C  
HETATM   15  C14 UNL     1       2.317   0.700   1.149  1.00  0.00           C  
HETATM   16  O2  UNL     1       3.564   0.979   0.986  1.00  0.00           O  
HETATM   17  C15 UNL     1       4.354   1.030  -0.045  1.00  0.00           C  
HETATM   18  C16 UNL     1       4.710  -0.159  -0.863  1.00  0.00           C  
HETATM   19  O3  UNL     1       5.583   0.242  -1.882  1.00  0.00           O  
HETATM   20  C17 UNL     1       6.756   0.803  -1.496  1.00  0.00           C  
HETATM   21  C18 UNL     1       7.530  -0.167  -0.627  1.00  0.00           C  
HETATM   22  O4  UNL     1       8.754   0.433  -0.235  1.00  0.00           O  
HETATM   23  C19 UNL     1       9.392  -0.533   0.558  1.00  0.00           C  
HETATM   24  C20 UNL     1      10.717  -0.022   1.045  1.00  0.00           C  
HETATM   25  O5  UNL     1      10.467   1.132   1.801  1.00  0.00           O  
HETATM   26  H1  UNL     1     -10.824   0.631   1.315  1.00  0.00           H  
HETATM   27  H2  UNL     1     -11.320   0.512  -0.414  1.00  0.00           H  
HETATM   28  H3  UNL     1     -11.152  -0.993   0.642  1.00  0.00           H  
HETATM   29  H4  UNL     1      -9.243  -0.697  -0.952  1.00  0.00           H  
HETATM   30  H5  UNL     1      -8.866  -0.807   0.781  1.00  0.00           H  
HETATM   31  H6  UNL     1      -8.735   1.677   0.947  1.00  0.00           H  
HETATM   32  H7  UNL     1      -9.221   1.799  -0.804  1.00  0.00           H  
HETATM   33  H8  UNL     1      -6.793   2.115  -0.640  1.00  0.00           H  
HETATM   34  H9  UNL     1      -7.192   0.590  -1.461  1.00  0.00           H  
HETATM   35  H10 UNL     1      -6.523   0.720   1.504  1.00  0.00           H  
HETATM   36  H11 UNL     1      -6.851  -0.736   0.522  1.00  0.00           H  
HETATM   37  H12 UNL     1      -4.572   1.279   0.131  1.00  0.00           H  
HETATM   38  H13 UNL     1      -4.911  -0.143  -0.970  1.00  0.00           H  
HETATM   39  H14 UNL     1      -4.649  -1.579   1.214  1.00  0.00           H  
HETATM   40  H15 UNL     1      -4.216  -0.021   2.021  1.00  0.00           H  
HETATM   41  H16 UNL     1      -2.358   0.357   0.651  1.00  0.00           H  
HETATM   42  H17 UNL     1      -2.184  -1.210   1.493  1.00  0.00           H  
HETATM   43  H18 UNL     1      -3.015  -0.714  -1.445  1.00  0.00           H  
HETATM   44  H19 UNL     1      -2.982  -2.337  -0.714  1.00  0.00           H  
HETATM   45  H20 UNL     1      -0.567  -2.016  -0.189  1.00  0.00           H  
HETATM   46  H21 UNL     1      -0.886  -1.975  -1.927  1.00  0.00           H  
HETATM   47  H22 UNL     1      -0.452   0.444  -0.037  1.00  0.00           H  
HETATM   48  H23 UNL     1      -0.870   0.614  -1.759  1.00  0.00           H  
HETATM   49  H24 UNL     1       1.559   0.660  -1.553  1.00  0.00           H  
HETATM   50  H25 UNL     1       1.025  -0.860  -2.298  1.00  0.00           H  
HETATM   51  H26 UNL     1       0.632  -0.623   1.347  1.00  0.00           H  
HETATM   52  H27 UNL     1       2.214  -1.368   1.488  1.00  0.00           H  
HETATM   53  H28 UNL     1       1.686   1.561   0.697  1.00  0.00           H  
HETATM   54  H29 UNL     1       2.056   0.908   2.275  1.00  0.00           H  
HETATM   55  H30 UNL     1       4.049   1.866  -0.775  1.00  0.00           H  
HETATM   56  H31 UNL     1       5.379   1.414   0.338  1.00  0.00           H  
HETATM   57  H32 UNL     1       5.153  -0.921  -0.187  1.00  0.00           H  
HETATM   58  H33 UNL     1       3.899  -0.665  -1.393  1.00  0.00           H  
HETATM   59  H34 UNL     1       6.719   1.805  -1.049  1.00  0.00           H  
HETATM   60  H35 UNL     1       7.382   0.902  -2.446  1.00  0.00           H  
HETATM   61  H36 UNL     1       7.014  -0.374   0.335  1.00  0.00           H  
HETATM   62  H37 UNL     1       7.806  -1.073  -1.193  1.00  0.00           H  
HETATM   63  H38 UNL     1       8.683  -0.734   1.402  1.00  0.00           H  
HETATM   64  H39 UNL     1       9.484  -1.440  -0.063  1.00  0.00           H  
HETATM   65  H40 UNL     1      11.361   0.155   0.182  1.00  0.00           H  
HETATM   66  H41 UNL     1      11.145  -0.827   1.708  1.00  0.00           H  
HETATM   67  H42 UNL     1      10.944   1.045   2.647  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3   29   30
CONECT    3    4   31   32
CONECT    4    5   33   34
CONECT    5    6   35   36
CONECT    6    7   37   38
CONECT    7    8   39   40
CONECT    8    9   41   42
CONECT    9   10   43   44
CONECT   10   11   45   46
CONECT   11   12   47   48
CONECT   12   13   49   50
CONECT   13   14
CONECT   14   15   51   52
CONECT   15   16   53   54
CONECT   16   17
CONECT   17   18   55   56
CONECT   18   19   57   58
CONECT   19   20
CONECT   20   21   59   60
CONECT   21   22   61   62
CONECT   22   23
CONECT   23   24   63   64
CONECT   24   25   65   66
CONECT   25   67
END

HMDB0246913
     RDKit          3D
Tetraethylene glycol monododecyl ether
 67 66  0  0  0  0  0  0  0  0999 V2000
  -10.7678    0.0139    0.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3173   -0.1613   -0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6638    1.1892   -0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2157    1.1073   -0.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4098    0.2892    0.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9567    0.2358    0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1975   -0.5920    1.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7226   -0.6983    0.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5311   -1.3329   -0.6577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0771   -1.4258   -0.9798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4404   -0.0466   -1.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0329   -0.2822   -1.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6548   -1.0813   -0.3996 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6616   -0.5948    0.8543 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3175    0.7003    1.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5638    0.9787    0.9861 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3537    1.0297   -0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7098   -0.1590   -0.8631 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5829    0.2421   -1.8819 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7555    0.8027   -1.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5298   -0.1665   -0.6274 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7536    0.4329   -0.2353 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3919   -0.5332    0.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7167   -0.0216    1.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4671    1.1323    1.8013 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8235    0.6310    1.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3202    0.5116   -0.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1519   -0.9934    0.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2429   -0.6973   -0.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8656   -0.8072    0.7809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7346    1.6774    0.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2214    1.7991   -0.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7934    2.1148   -0.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1924    0.5904   -1.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5226    0.7204    1.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8509   -0.7357    0.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5721    1.2794    0.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9114   -0.1431   -0.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6489   -1.5787    1.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2156   -0.0215    2.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3576    0.3574    0.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1844   -1.2102    1.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0145   -0.7137   -1.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9821   -2.3371   -0.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5666   -2.0155   -0.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8860   -1.9753   -1.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4523    0.4440   -0.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8697    0.6145   -1.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5593    0.6602   -1.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0246   -0.8605   -2.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6321   -0.6234    1.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2143   -1.3681    1.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6862    1.5609    0.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0558    0.9078    2.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0485    1.8657   -0.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787    1.4142    0.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1529   -0.9206   -0.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8989   -0.6647   -1.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7185    1.8046   -1.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3822    0.9018   -2.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0137   -0.3739    0.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8057   -1.0730   -1.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6829   -0.7342    1.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4837   -1.4395   -0.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3611    0.1550    0.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1452   -0.8268    1.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9443    1.0448    2.6465 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
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  0
 12 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  0
 15 54  1  0
 17 55  1  0
 17 56  1  0
 18 57  1  0
 18 58  1  0
 20 59  1  0
 20 60  1  0
 21 61  1  0
 21 62  1  0
 23 63  1  0
 23 64  1  0
 24 65  1  0
 24 66  1  0
 25 67  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
C-12-e-4	HMDB
Dodecyl tetra(oxyethylene) ether	HMDB
Dodecyl-tetraethyleneoxide ether	HMDB
Dodecyltetraethylene glycol monoether	HMDB

Chemical Formula

C₂₀H₄₂O₅

Average Molecular Weight

362.551

Monoisotopic Molecular Weight

362.303224452

IUPAC Name

3,6,9,12-tetraoxatetracosan-1-ol

Traditional Name

3,6,9,12-tetraoxatetracosan-1-ol

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCOCCOCCOCCOCCO

InChI Identifier

InChI=1S/C20H42O5/c1-2-3-4-5-6-7-8-9-10-11-13-22-15-17-24-19-20-25-18-16-23-14-12-21/h21H,2-20H2,1H3

InChI Key

WPMWEFXCIYCJSA-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

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.48	ALOGPS
logP	4.17	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	15.12	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	57.15 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	103.12 m³·mol⁻¹	ChemAxon
Polarizability	47.43 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	184.093	30932474
DeepCCS	[M-H]-	180.125	30932474
DeepCCS	[M-2H]-	217.03	30932474
DeepCCS	[M+Na]+	192.996	30932474
AllCCS	[M+H]+	192.2	32859911
AllCCS	[M+H-H2O]+	190.0	32859911
AllCCS	[M+NH4]+	194.3	32859911
AllCCS	[M+Na]+	194.9	32859911
AllCCS	[M-H]-	194.6	32859911
AllCCS	[M+Na-2H]-	196.5	32859911
AllCCS	[M+HCOO]-	198.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Tetraethylene glycol monododecyl ether	CCCCCCCCCCCCOCCOCCOCCOCCO	2791.5	Standard polar	33892256
Tetraethylene glycol monododecyl ether	CCCCCCCCCCCCOCCOCCOCCOCCO	2595.2	Standard non polar	33892256
Tetraethylene glycol monododecyl ether	CCCCCCCCCCCCOCCOCCOCCOCCO	2664.0	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 - Tetraethylene glycol monododecyl ether GC-MS (Non-derivatized) - 70eV, Positive	splash10-00oa-9651000000-eb4798b6d81c18ae8bec	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tetraethylene glycol monododecyl ether GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tetraethylene glycol monododecyl ether GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tetraethylene glycol monododecyl ether GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tetraethylene glycol monododecyl ether 20V, Positive-QTOF	splash10-000t-0900000000-14cb65e38ba9575febd4	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tetraethylene glycol monododecyl ether 50V, Positive-QTOF	splash10-001i-0900000000-871e37c2defe10bb1695	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tetraethylene glycol monododecyl ether 10V, Positive-QTOF	splash10-03di-0209000000-90285962f749ff785f3e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tetraethylene glycol monododecyl ether 40V, Positive-QTOF	splash10-001j-0900000000-23b8710af441f6fa4439	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tetraethylene glycol monododecyl ether 30V, Positive-QTOF	splash10-001i-0900000000-f494f3f9702981a5a1b0	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetraethylene glycol monododecyl ether 10V, Positive-QTOF	splash10-03di-9217000000-c447f96a35e34f3fcb02	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetraethylene glycol monododecyl ether 20V, Positive-QTOF	splash10-03dj-9112000000-21fff6f5e28054389e63	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetraethylene glycol monododecyl ether 40V, Positive-QTOF	splash10-0a4m-9000000000-b9bdec245843376ddc49	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetraethylene glycol monododecyl ether 10V, Negative-QTOF	splash10-08fr-9433000000-bc6d61ea006d73894394	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetraethylene glycol monododecyl ether 20V, Negative-QTOF	splash10-08mi-9352000000-58c6d380d03405031bb3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetraethylene glycol monododecyl ether 40V, Negative-QTOF	splash10-0bt9-9300000000-85c64e879ea0f00401fa	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

71267

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

78933

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Tetraethylene glycol monododecyl ether (HMDB0246913)

MOL for HMDB0246913 (Tetraethylene glycol monododecyl ether)

3D MOL for HMDB0246913 (Tetraethylene glycol monododecyl ether)

3D SDF for HMDB0246913 (Tetraethylene glycol monododecyl ether)

3D-SDF for HMDB0246913 (Tetraethylene glycol monododecyl ether)

PDB for HMDB0246913 (Tetraethylene glycol monododecyl ether)

3D PDB for HMDB0246913 (Tetraethylene glycol monododecyl ether)

SMILES for HMDB0246913 (Tetraethylene glycol monododecyl ether)

INCHI for HMDB0246913 (Tetraethylene glycol monododecyl ether)

Structure for HMDB0246913 (Tetraethylene glycol monododecyl ether)

3D Structure for HMDB0246913 (Tetraethylene glycol monododecyl ether)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra