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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:09:50 UTC

Update Date

2021-09-26 22:55:00 UTC

HMDB ID

HMDB0246126

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Octaethyleneglycol monododecyl ether

Description

Octaethyleneglycol monododecyl ether, also known as N-dodecyl octaethylene glycol monoether or C-12-e-8, 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 Octaethyleneglycol monododecyl ether. This compound has been identified in human blood as reported by (PMID: 31557052 ). Octaethyleneglycol monododecyl ether is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Octaethyleneglycol 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


  Mrv0541 05041401402D          

 37 36  0  0  0  0            999 V2000
   13.7230   -7.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4375   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1520   -7.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8664   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5809   -7.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2954   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0099   -7.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7243   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4388   -7.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1533   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8677   -7.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7295   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5822   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0150   -7.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0112   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5861   -7.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7256   -7.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8716   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1546   -7.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4427   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8690   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7282   -7.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2980   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2993   -7.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0124   -7.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5848   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4414   -7.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1559   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.4440   -7.4467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2967   -7.4467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.3006   -7.8592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4401   -7.8592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.1572   -7.4467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.5835   -7.4467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.0137   -7.8592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.7269   -7.8592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.8703   -7.4467    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  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 28 27  1  0  0  0  0
 29 12  1  0  0  0  0
 30 13  1  0  0  0  0
 30 15  1  0  0  0  0
 31 14  1  0  0  0  0
 31 16  1  0  0  0  0
 32 17  1  0  0  0  0
 32 19  1  0  0  0  0
 33 18  1  0  0  0  0
 33 20  1  0  0  0  0
 34 21  1  0  0  0  0
 34 23  1  0  0  0  0
 35 22  1  0  0  0  0
 35 24  1  0  0  0  0
 36 25  1  0  0  0  0
 36 27  1  0  0  0  0
 37 26  1  0  0  0  0
 37 28  1  0  0  0  0
M  END

HMDB0246126
     RDKit          3D
Octaethyleneglycol monododecyl ether
 95 94  0  0  0  0  0  0  0  0999 V2000
  -12.1297    0.3443   -2.6126 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6683   -1.0786   -2.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6203   -1.6006   -1.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7068   -0.8223   -0.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2781   -0.7779   -0.6429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6746   -2.1635   -0.7163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2247   -2.0860   -1.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4109   -1.2488   -0.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4517   -1.8489    1.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7796   -1.1237    2.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3486   -0.8280    2.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7453    0.0287    1.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3161    1.2770    1.1402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7460    2.0457    0.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2572    2.2868    0.4491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1010    2.9185    1.6446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8221    3.1988    2.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1665    4.1149    1.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1153    4.4264    1.3954 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0006    3.3915    1.4911 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2404    2.6285    0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1436    1.6342    0.4109 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8629    0.6396    1.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9346   -0.3968    1.4241 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1465    0.0183    1.8615 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8359    0.9355    1.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1822    1.2780    1.7915 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9931    0.1896    1.9352 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3610   -0.4539    0.7535 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1241    0.4352   -0.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4595   -0.2362   -1.3326 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2675   -1.3211   -1.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5931   -1.9233   -2.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3977   -3.0227   -2.3652 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6263   -2.8495   -1.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5210   -1.8609   -2.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7312   -1.7954   -1.8139 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7260    1.0031   -1.8174 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.4477   -1.7004   -3.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7134   -1.2940   -3.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.1099    0.1835    0.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7089   -1.3666    0.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1376   -0.3306   -1.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7149   -0.2194    0.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8255   -2.7777    0.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2029   -2.7095   -1.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1760   -1.6146   -2.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3580   -1.3835   -0.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7246    5.0807    0.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9868    3.8577    1.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6781    2.6751    2.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4493    1.2980   -0.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7558   -2.1230   -0.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1444   -1.0069   -0.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9704   -1.1251   -3.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1526   -3.8449   -1.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6013   -2.6376   -0.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7661   -2.2211   -3.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1123   -0.8570   -2.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6960   -1.2241   -1.0153 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
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 36 94  1  0
 37 95  1  0
M  END


  Mrv0541 05041401402D          

 37 36  0  0  0  0            999 V2000
   13.7230   -7.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4375   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1520   -7.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8664   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5809   -7.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2954   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0099   -7.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7243   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4388   -7.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1533   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8677   -7.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7295   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5822   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0150   -7.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0112   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5861   -7.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7256   -7.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8716   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1546   -7.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4427   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8690   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7282   -7.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2980   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2993   -7.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0124   -7.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5848   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4414   -7.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1559   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.4440   -7.4467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2967   -7.4467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.3006   -7.8592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4401   -7.8592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.1572   -7.4467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.5835   -7.4467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.0137   -7.8592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.7269   -7.8592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.8703   -7.4467    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  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 28 27  1  0  0  0  0
 29 12  1  0  0  0  0
 30 13  1  0  0  0  0
 30 15  1  0  0  0  0
 31 14  1  0  0  0  0
 31 16  1  0  0  0  0
 32 17  1  0  0  0  0
 32 19  1  0  0  0  0
 33 18  1  0  0  0  0
 33 20  1  0  0  0  0
 34 21  1  0  0  0  0
 34 23  1  0  0  0  0
 35 22  1  0  0  0  0
 35 24  1  0  0  0  0
 36 25  1  0  0  0  0
 36 27  1  0  0  0  0
 37 26  1  0  0  0  0
 37 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246126

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCO

> <INCHI_IDENTIFIER>
InChI=1S/C28H58O9/c1-2-3-4-5-6-7-8-9-10-11-13-30-15-17-32-19-21-34-23-25-36-27-28-37-26-24-35-22-20-33-18-16-31-14-12-29/h29H,2-28H2,1H3

> <INCHI_KEY>
YYELLDKEOUKVIQ-UHFFFAOYSA-N

> <FORMULA>
C28H58O9

> <MOLECULAR_WEIGHT>
538.7547

> <EXACT_MASS>
538.408083454

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
69.22601582377209

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,6,9,12,15,18,21,24-octaoxahexatriacontan-1-ol

> <ALOGPS_LOGP>
3.41

> <JCHEM_LOGP>
3.9860671993333323

> <ALOGPS_LOGS>
-6.21

> <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>
94.07000000000002

> <JCHEM_REFRACTIVITY>
147.2909

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.29e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,6,9,12,15,18,21,24-octaoxahexatriacontan-1-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0246126
     RDKit          3D
Octaethyleneglycol monododecyl ether
 95 94  0  0  0  0  0  0  0  0999 V2000
  -12.1297    0.3443   -2.6126 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6683   -1.0786   -2.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6203   -1.6006   -1.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7068   -0.8223   -0.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1153    4.4264    1.3954 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0006    3.3915    1.4911 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2404    2.6285    0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1436    1.6342    0.4109 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8629    0.6396    1.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9346   -0.3968    1.4241 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1465    0.0183    1.8615 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1822    1.2780    1.7915 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9931    0.1896    1.9352 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3610   -0.4539    0.7535 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4595   -0.2362   -1.3326 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.2029   -2.7095   -1.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9868    3.8577    1.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6781    2.6751    2.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4493    1.2980   -0.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
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 37 95  1  0
M  END

HEADER    PROTEIN                                 04-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       0.000   0.000   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   13                                                       
CONECT   12   14   29                                                       
CONECT   13   11   30                                                       
CONECT   14   12   31                                                       
CONECT   15   17   30                                                       
CONECT   16   18   31                                                       
CONECT   17   15   32                                                       
CONECT   18   16   33                                                       
CONECT   19   21   32                                                       
CONECT   20   22   33                                                       
CONECT   21   19   34                                                       
CONECT   22   20   35                                                       
CONECT   23   25   34                                                       
CONECT   24   26   35                                                       
CONECT   25   23   36                                                       
CONECT   26   24   37                                                       
CONECT   27   28   36                                                       
CONECT   28   27   37                                                       
CONECT   29   12                                                            
CONECT   30   13   15                                                       
CONECT   31   14   16                                                       
CONECT   32   17   19                                                       
CONECT   33   18   20                                                       
CONECT   34   21   23                                                       
CONECT   35   22   24                                                       
CONECT   36   25   27                                                       
CONECT   37   26   28                                                       
MASTER        0    0    0    0    0    0    0    0   37    0   72    0
END

COMPND    HMDB0246126
HETATM    1  C1  UNL     1     -12.130   0.344  -2.613  1.00  0.00           C  
HETATM    2  C2  UNL     1     -11.668  -1.079  -2.509  1.00  0.00           C  
HETATM    3  C3  UNL     1     -11.620  -1.601  -1.096  1.00  0.00           C  
HETATM    4  C4  UNL     1     -10.707  -0.822  -0.210  1.00  0.00           C  
HETATM    5  C5  UNL     1      -9.278  -0.778  -0.643  1.00  0.00           C  
HETATM    6  C6  UNL     1      -8.675  -2.164  -0.716  1.00  0.00           C  
HETATM    7  C7  UNL     1      -7.225  -2.086  -1.148  1.00  0.00           C  
HETATM    8  C8  UNL     1      -6.411  -1.249  -0.151  1.00  0.00           C  
HETATM    9  C9  UNL     1      -6.452  -1.849   1.201  1.00  0.00           C  
HETATM   10  C10 UNL     1      -5.780  -1.124   2.273  1.00  0.00           C  
HETATM   11  C11 UNL     1      -4.349  -0.828   2.286  1.00  0.00           C  
HETATM   12  C12 UNL     1      -3.745   0.029   1.232  1.00  0.00           C  
HETATM   13  O1  UNL     1      -4.316   1.277   1.140  1.00  0.00           O  
HETATM   14  C13 UNL     1      -3.746   2.046   0.162  1.00  0.00           C  
HETATM   15  C14 UNL     1      -2.257   2.287   0.449  1.00  0.00           C  
HETATM   16  O2  UNL     1      -2.101   2.918   1.645  1.00  0.00           O  
HETATM   17  C15 UNL     1      -0.822   3.199   2.004  1.00  0.00           C  
HETATM   18  C16 UNL     1      -0.166   4.115   1.030  1.00  0.00           C  
HETATM   19  O3  UNL     1       1.115   4.426   1.395  1.00  0.00           O  
HETATM   20  C17 UNL     1       2.001   3.392   1.491  1.00  0.00           C  
HETATM   21  C18 UNL     1       2.240   2.629   0.213  1.00  0.00           C  
HETATM   22  O4  UNL     1       3.144   1.634   0.411  1.00  0.00           O  
HETATM   23  C19 UNL     1       2.863   0.640   1.284  1.00  0.00           C  
HETATM   24  C20 UNL     1       3.935  -0.397   1.424  1.00  0.00           C  
HETATM   25  O5  UNL     1       5.147   0.018   1.861  1.00  0.00           O  
HETATM   26  C21 UNL     1       5.836   0.936   1.125  1.00  0.00           C  
HETATM   27  C22 UNL     1       7.182   1.278   1.791  1.00  0.00           C  
HETATM   28  O6  UNL     1       7.993   0.190   1.935  1.00  0.00           O  
HETATM   29  C23 UNL     1       8.361  -0.454   0.754  1.00  0.00           C  
HETATM   30  C24 UNL     1       9.124   0.435  -0.186  1.00  0.00           C  
HETATM   31  O7  UNL     1       9.459  -0.236  -1.333  1.00  0.00           O  
HETATM   32  C25 UNL     1      10.267  -1.321  -1.085  1.00  0.00           C  
HETATM   33  C26 UNL     1      10.593  -1.923  -2.453  1.00  0.00           C  
HETATM   34  O8  UNL     1      11.398  -3.023  -2.365  1.00  0.00           O  
HETATM   35  C27 UNL     1      12.626  -2.849  -1.797  1.00  0.00           C  
HETATM   36  C28 UNL     1      13.521  -1.861  -2.511  1.00  0.00           C  
HETATM   37  O9  UNL     1      14.731  -1.795  -1.814  1.00  0.00           O  
HETATM   38  H1  UNL     1     -11.726   1.003  -1.817  1.00  0.00           H  
HETATM   39  H2  UNL     1     -11.706   0.742  -3.579  1.00  0.00           H  
HETATM   40  H3  UNL     1     -13.218   0.468  -2.694  1.00  0.00           H  
HETATM   41  H4  UNL     1     -12.448  -1.700  -3.045  1.00  0.00           H  
HETATM   42  H5  UNL     1     -10.713  -1.294  -3.023  1.00  0.00           H  
HETATM   43  H6  UNL     1     -12.613  -1.646  -0.621  1.00  0.00           H  
HETATM   44  H7  UNL     1     -11.244  -2.644  -1.162  1.00  0.00           H  
HETATM   45  H8  UNL     1     -11.110   0.184   0.050  1.00  0.00           H  
HETATM   46  H9  UNL     1     -10.709  -1.367   0.783  1.00  0.00           H  
HETATM   47  H10 UNL     1      -9.138  -0.331  -1.649  1.00  0.00           H  
HETATM   48  H11 UNL     1      -8.715  -0.219   0.150  1.00  0.00           H  
HETATM   49  H12 UNL     1      -8.826  -2.778   0.170  1.00  0.00           H  
HETATM   50  H13 UNL     1      -9.203  -2.709  -1.556  1.00  0.00           H  
HETATM   51  H14 UNL     1      -7.176  -1.615  -2.129  1.00  0.00           H  
HETATM   52  H15 UNL     1      -6.813  -3.098  -1.143  1.00  0.00           H  
HETATM   53  H16 UNL     1      -5.358  -1.383  -0.544  1.00  0.00           H  
HETATM   54  H17 UNL     1      -6.648  -0.187  -0.234  1.00  0.00           H  
HETATM   55  H18 UNL     1      -7.534  -2.038   1.532  1.00  0.00           H  
HETATM   56  H19 UNL     1      -5.963  -2.870   1.110  1.00  0.00           H  
HETATM   57  H20 UNL     1      -6.374  -0.169   2.542  1.00  0.00           H  
HETATM   58  H21 UNL     1      -5.974  -1.738   3.237  1.00  0.00           H  
HETATM   59  H22 UNL     1      -3.783  -1.819   2.228  1.00  0.00           H  
HETATM   60  H23 UNL     1      -4.019  -0.365   3.278  1.00  0.00           H  
HETATM   61  H24 UNL     1      -2.654   0.189   1.612  1.00  0.00           H  
HETATM   62  H25 UNL     1      -3.573  -0.408   0.253  1.00  0.00           H  
HETATM   63  H26 UNL     1      -3.772   1.535  -0.828  1.00  0.00           H  
HETATM   64  H27 UNL     1      -4.206   3.049   0.067  1.00  0.00           H  
HETATM   65  H28 UNL     1      -1.938   2.943  -0.423  1.00  0.00           H  
HETATM   66  H29 UNL     1      -1.706   1.353   0.295  1.00  0.00           H  
HETATM   67  H30 UNL     1      -0.266   2.242   2.145  1.00  0.00           H  
HETATM   68  H31 UNL     1      -0.821   3.682   3.025  1.00  0.00           H  
HETATM   69  H32 UNL     1      -0.130   3.623   0.022  1.00  0.00           H  
HETATM   70  H33 UNL     1      -0.725   5.081   0.960  1.00  0.00           H  
HETATM   71  H34 UNL     1       2.987   3.858   1.808  1.00  0.00           H  
HETATM   72  H35 UNL     1       1.678   2.675   2.283  1.00  0.00           H  
HETATM   73  H36 UNL     1       2.674   3.306  -0.582  1.00  0.00           H  
HETATM   74  H37 UNL     1       1.278   2.188  -0.179  1.00  0.00           H  
HETATM   75  H38 UNL     1       2.564   0.939   2.311  1.00  0.00           H  
HETATM   76  H39 UNL     1       1.956   0.094   0.885  1.00  0.00           H  
HETATM   77  H40 UNL     1       4.084  -0.977   0.473  1.00  0.00           H  
HETATM   78  H41 UNL     1       3.551  -1.154   2.149  1.00  0.00           H  
HETATM   79  H42 UNL     1       5.281   1.919   1.171  1.00  0.00           H  
HETATM   80  H43 UNL     1       6.077   0.641   0.090  1.00  0.00           H  
HETATM   81  H44 UNL     1       6.992   1.692   2.812  1.00  0.00           H  
HETATM   82  H45 UNL     1       7.714   2.063   1.223  1.00  0.00           H  
HETATM   83  H46 UNL     1       7.540  -0.921   0.213  1.00  0.00           H  
HETATM   84  H47 UNL     1       9.038  -1.287   1.103  1.00  0.00           H  
HETATM   85  H48 UNL     1       8.449   1.298  -0.471  1.00  0.00           H  
HETATM   86  H49 UNL     1      10.032   0.877   0.309  1.00  0.00           H  
HETATM   87  H50 UNL     1       9.756  -2.123  -0.473  1.00  0.00           H  
HETATM   88  H51 UNL     1      11.144  -1.007  -0.528  1.00  0.00           H  
HETATM   89  H52 UNL     1       9.616  -2.239  -2.872  1.00  0.00           H  
HETATM   90  H53 UNL     1      10.970  -1.125  -3.130  1.00  0.00           H  
HETATM   91  H54 UNL     1      13.153  -3.845  -1.882  1.00  0.00           H  
HETATM   92  H55 UNL     1      12.601  -2.638  -0.702  1.00  0.00           H  
HETATM   93  H56 UNL     1      13.766  -2.221  -3.534  1.00  0.00           H  
HETATM   94  H57 UNL     1      13.112  -0.857  -2.593  1.00  0.00           H  
HETATM   95  H58 UNL     1      14.696  -1.224  -1.015  1.00  0.00           H  
CONECT    1    2   38   39   40
CONECT    2    3   41   42
CONECT    3    4   43   44
CONECT    4    5   45   46
CONECT    5    6   47   48
CONECT    6    7   49   50
CONECT    7    8   51   52
CONECT    8    9   53   54
CONECT    9   10   55   56
CONECT   10   11   57   58
CONECT   11   12   59   60
CONECT   12   13   61   62
CONECT   13   14
CONECT   14   15   63   64
CONECT   15   16   65   66
CONECT   16   17
CONECT   17   18   67   68
CONECT   18   19   69   70
CONECT   19   20
CONECT   20   21   71   72
CONECT   21   22   73   74
CONECT   22   23
CONECT   23   24   75   76
CONECT   24   25   77   78
CONECT   25   26
CONECT   26   27   79   80
CONECT   27   28   81   82
CONECT   28   29
CONECT   29   30   83   84
CONECT   30   31   85   86
CONECT   31   32
CONECT   32   33   87   88
CONECT   33   34   89   90
CONECT   34   35
CONECT   35   36   91   92
CONECT   36   37   93   94
CONECT   37   95
END

HMDB0246126
     RDKit          3D
Octaethyleneglycol monododecyl ether
 95 94  0  0  0  0  0  0  0  0999 V2000
  -12.1297    0.3443   -2.6126 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6683   -1.0786   -2.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6203   -1.6006   -1.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7068   -0.8223   -0.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2781   -0.7779   -0.6429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6746   -2.1635   -0.7163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2247   -2.0860   -1.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4109   -1.2488   -0.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4517   -1.8489    1.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7796   -1.1237    2.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3486   -0.8280    2.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7453    0.0287    1.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3161    1.2770    1.1402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7460    2.0457    0.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2572    2.2868    0.4491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1010    2.9185    1.6446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8221    3.1988    2.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1665    4.1149    1.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1153    4.4264    1.3954 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0006    3.3915    1.4911 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2404    2.6285    0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1436    1.6342    0.4109 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8629    0.6396    1.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9346   -0.3968    1.4241 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1465    0.0183    1.8615 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8359    0.9355    1.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1822    1.2780    1.7915 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9931    0.1896    1.9352 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3610   -0.4539    0.7535 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1241    0.4352   -0.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4595   -0.2362   -1.3326 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2675   -1.3211   -1.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5931   -1.9233   -2.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3977   -3.0227   -2.3652 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6263   -2.8495   -1.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5210   -1.8609   -2.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7312   -1.7954   -1.8139 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7260    1.0031   -1.8174 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7058    0.7416   -3.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2179    0.4677   -2.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4477   -1.7004   -3.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7134   -1.2940   -3.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6135   -1.6460   -0.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2437   -2.6437   -1.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1099    0.1835    0.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7089   -1.3666    0.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1376   -0.3306   -1.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7149   -0.2194    0.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8255   -2.7777    0.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2029   -2.7095   -1.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1760   -1.6146   -2.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8129   -3.0979   -1.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3580   -1.3835   -0.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6478   -0.1866   -0.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5335   -2.0376    1.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9627   -2.8703    1.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3739   -0.1690    2.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9744   -1.7378    3.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7825   -1.8193    2.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0191   -0.3649    3.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6539    0.1886    1.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5730   -0.4077    0.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2659    2.2420    2.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9868    3.8577    1.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6781    2.6751    2.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6739    3.3057   -0.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2777    2.1884   -0.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5640    0.9387    2.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9561    0.0936    0.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0839   -0.9768    0.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5511   -1.1537    2.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2811    1.9187    1.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0768    0.6408    0.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9916    1.6919    2.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7143    2.0630    1.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5397   -0.9209    0.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0385   -1.2873    1.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4493    1.2980   -0.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0325    0.8769    0.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7558   -2.1230   -0.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1444   -1.0069   -0.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6157   -2.2385   -2.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9704   -1.1251   -3.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1526   -3.8449   -1.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6013   -2.6376   -0.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7661   -2.2211   -3.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1123   -0.8570   -2.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6960   -1.2241   -1.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Dodecyloctaethyleneglycol monoether	ChEBI
N-Dodecyl octaethylene glycol monoether	ChEBI
O-DODECANYL octaethylene glycol	ChEBI
Octaethyleneglycol-dodecylmonoether	ChEBI
C-12-e-8	HMDB

Chemical Formula

C₂₈H₅₈O₉

Average Molecular Weight

538.7547

Monoisotopic Molecular Weight

538.408083454

IUPAC Name

3,6,9,12,15,18,21,24-octaoxahexatriacontan-1-ol

Traditional Name

3,6,9,12,15,18,21,24-octaoxahexatriacontan-1-ol

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCO

InChI Identifier

InChI=1S/C28H58O9/c1-2-3-4-5-6-7-8-9-10-11-13-30-15-17-32-19-21-34-23-25-36-27-28-37-26-24-35-22-20-33-18-16-31-14-12-29/h29H,2-28H2,1H3

InChI Key

YYELLDKEOUKVIQ-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

hydroxypolyether (CHEBI:41527 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (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	3.41	ALOGPS
logP	3.99	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	15.12	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	94.07 Å²	ChemAxon
Rotatable Bond Count	34	ChemAxon
Refractivity	147.29 m³·mol⁻¹	ChemAxon
Polarizability	69.23 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	223.764	30932474
DeepCCS	[M-H]-	221.407	30932474
DeepCCS	[M-2H]-	254.403	30932474
DeepCCS	[M+Na]+	230.093	30932474
AllCCS	[M+H]+	228.0	32859911
AllCCS	[M+H-H2O]+	227.0	32859911
AllCCS	[M+NH4]+	228.9	32859911
AllCCS	[M+Na]+	229.2	32859911
AllCCS	[M-H]-	233.2	32859911
AllCCS	[M+Na-2H]-	237.3	32859911
AllCCS	[M+HCOO]-	241.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Octaethyleneglycol monododecyl ether	CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCO	3284.2	Standard polar	33892256
Octaethyleneglycol monododecyl ether	CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCO	3166.4	Standard non polar	33892256
Octaethyleneglycol monododecyl ether	CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCO	3769.2	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 - Octaethyleneglycol 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 - Octaethyleneglycol 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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octaethyleneglycol monododecyl ether 10V, Positive-QTOF	splash10-000i-9211160000-23e3452683f9b6adb4fe	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octaethyleneglycol monododecyl ether 20V, Positive-QTOF	splash10-06rb-9100110000-5da89d1ec9f6e9f37531	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octaethyleneglycol monododecyl ether 40V, Positive-QTOF	splash10-0a4m-9100000000-8ecfa9d2c68831789956	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octaethyleneglycol monododecyl ether 10V, Negative-QTOF	splash10-0bti-9761210000-5f890d8b7479988f6f83	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octaethyleneglycol monododecyl ether 20V, Negative-QTOF	splash10-08fs-9532510000-2fb44546e5dc355836c7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octaethyleneglycol monododecyl ether 40V, Negative-QTOF	splash10-0btd-6920000000-e2c65e80a53e0a62bd33	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

110452

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

123921

PDB ID

Not Available

ChEBI ID

41527

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 Octaethyleneglycol monododecyl ether (HMDB0246126)

MOL for HMDB0246126 (Octaethyleneglycol monododecyl ether)

3D MOL for HMDB0246126 (Octaethyleneglycol monododecyl ether)

3D SDF for HMDB0246126 (Octaethyleneglycol monododecyl ether)

3D-SDF for HMDB0246126 (Octaethyleneglycol monododecyl ether)

PDB for HMDB0246126 (Octaethyleneglycol monododecyl ether)

3D PDB for HMDB0246126 (Octaethyleneglycol monododecyl ether)

SMILES for HMDB0246126 (Octaethyleneglycol monododecyl ether)

INCHI for HMDB0246126 (Octaethyleneglycol monododecyl ether)

Structure for HMDB0246126 (Octaethyleneglycol monododecyl ether)

3D Structure for HMDB0246126 (Octaethyleneglycol monododecyl ether)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra