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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:56:23 UTC

Update Date

2021-09-26 23:03:39 UTC

HMDB ID

HMDB0251574

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Heptaethylene glycol monododecyl ether

Description

3,6,9,12,15,18,21-heptaoxatritriacontan-1-ol 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 very few articles have been published on 3,6,9,12,15,18,21-heptaoxatritriacontan-1-ol. This compound has been identified in human blood as reported by (PMID: 31557052 ). Heptaethylene glycol monododecyl ether is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Heptaethylene 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


  Mrv1652309112110562D          

 34 33  0  0  0  0            999 V2000
   17.1336   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8480   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5625   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2770   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9914   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7059   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4204   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1349   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8493   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5638   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2783   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9927   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7072   10.7171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4217   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1362   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8506   11.1296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.5651   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2796   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9940   10.7171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.7085   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4230   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1374   11.1296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.8519   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5664   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2809   10.7171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.9953   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7098   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4243   11.1296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.1387   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8532   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5677   10.7171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.2822   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.9966   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.7111   11.1296    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
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END

HMDB0251574
     RDKit          3D
Heptaethylene glycol monododecyl ether
 88 87  0  0  0  0  0  0  0  0999 V2000
   11.9278   -0.7395   -1.6875 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3976    0.6343   -1.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9888    0.8717   -1.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5333    0.3796    0.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5309   -1.0789    0.3461 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6148   -1.8423   -0.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1709   -1.4046   -0.4278 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6508   -1.6247    0.9680 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2098   -1.1903    1.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0289    0.2827    0.7813 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5404    0.6521    0.9340 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3324    2.1026    0.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1359    2.6149    0.7733 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9981    2.3225    0.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4352    0.9519    0.4898 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2539    0.8614    1.8620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1987   -0.3564    2.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5484   -0.6452    1.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4003    0.3271    1.9776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6731    0.2054    1.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3847   -1.0473    1.7263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5983   -1.2504    1.2263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9638   -1.3818   -0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9276   -0.3123   -1.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6752    0.7964   -0.8492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4767    1.6154    0.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4822    2.7460    0.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7175    2.4473    0.3159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7093    1.8492   -0.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7470    0.3719   -0.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0315    0.0795   -1.0811 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0599   -1.2906   -1.3425 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3855   -1.6541   -1.9458 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5553   -0.9392   -3.1418 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5009   -1.1136   -0.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7076   -0.7436   -2.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1312   -1.4480   -1.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0566    1.2133   -0.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6446    1.1755   -2.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8125    1.9956   -1.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2763    0.4910   -2.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1461    0.8335    0.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5187    0.8400    0.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5380   -1.4967    0.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1768   -1.3389    1.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8535   -1.6735   -1.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6780   -2.9103   -0.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0589   -0.3681   -0.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5736   -2.0493   -1.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2111   -0.9896    1.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7325   -2.6570    1.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8157   -1.4384    2.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6497   -1.7505    0.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6301    0.9067    1.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2615    0.4596   -0.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0724    0.0350    0.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1121    0.3039    1.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0601    2.7332    1.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7148    2.2234   -0.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1103    2.3066   -0.9567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1629    3.0763    0.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6319    1.0005    0.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9173    0.1063    0.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5271   -1.1649    2.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4321   -0.3222    3.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8878   -1.6673    1.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4885   -0.6935    0.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2161    1.1116    1.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5072    0.3774    0.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4891   -1.0626    2.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7438   -1.9648    1.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0019   -1.8782   -0.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3518   -2.2768   -0.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3903   -0.8057   -1.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9195   -0.0439   -1.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4473    2.1219    0.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5243    1.1537    1.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1557    3.3962    1.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2440    3.3683   -0.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.6436    1.9951    0.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6489   -0.2399    0.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0638    0.0282   -1.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2709   -1.6133   -2.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9754   -1.7912   -0.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4501   -2.7433   -2.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1742   -1.3032   -1.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1606   -1.4394   -3.7402 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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 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
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 28 29  1  0
 29 30  1  0
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 32 33  1  0
 33 34  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  2 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
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  6 47  1  0
  7 48  1  0
  7 49  1  0
  8 50  1  0
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  9 53  1  0
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 10 55  1  0
 11 56  1  0
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 12 58  1  0
 12 59  1  0
 14 60  1  0
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 15 62  1  0
 15 63  1  0
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 30 82  1  0
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 32 84  1  0
 32 85  1  0
 33 86  1  0
 33 87  1  0
 34 88  1  0
M  END


  Mrv1652309112110562D          

 34 33  0  0  0  0            999 V2000
   17.1336   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8480   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5625   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2770   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9914   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7059   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4204   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1349   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8493   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5638   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2783   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9927   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7072   10.7171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4217   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1362   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8506   11.1296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.5651   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2796   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9940   10.7171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.7085   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4230   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1374   11.1296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.8519   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5664   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2809   10.7171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.9953   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7098   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4243   11.1296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.1387   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8532   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5677   10.7171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.2822   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.9966   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.7111   11.1296    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
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251574

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCO

> <INCHI_IDENTIFIER>
InChI=1S/C26H54O8/c1-2-3-4-5-6-7-8-9-10-11-13-28-15-17-30-19-21-32-23-25-34-26-24-33-22-20-31-18-16-29-14-12-27/h27H,2-26H2,1H3

> <INCHI_KEY>
DWHIUNMOTRUVPG-UHFFFAOYSA-N

> <FORMULA>
C26H54O8

> <MOLECULAR_WEIGHT>
494.71

> <EXACT_MASS>
494.381868699

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
63.709887458240395

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.69

> <JCHEM_LOGP>
4.033042707666667

> <ALOGPS_LOGS>
-6.22

> <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>
84.84000000000002

> <JCHEM_REFRACTIVITY>
136.2474

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.00e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251574
     RDKit          3D
Heptaethylene glycol monododecyl ether
 88 87  0  0  0  0  0  0  0  0999 V2000
   11.9278   -0.7395   -1.6875 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3976    0.6343   -1.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9888    0.8717   -1.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5333    0.3796    0.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5309   -1.0789    0.3461 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6148   -1.8423   -0.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1709   -1.4046   -0.4278 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6508   -1.6247    0.9680 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2098   -1.1903    1.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0289    0.2827    0.7813 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5404    0.6521    0.9340 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3324    2.1026    0.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1359    2.6149    0.7733 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9981    2.3225    0.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4352    0.9519    0.4898 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2539    0.8614    1.8620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1987   -0.3564    2.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5484   -0.6452    1.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4003    0.3271    1.9776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6731    0.2054    1.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3847   -1.0473    1.7263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5983   -1.2504    1.2263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9638   -1.3818   -0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9276   -0.3123   -1.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6752    0.7964   -0.8492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4767    1.6154    0.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4822    2.7460    0.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7175    2.4473    0.3159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7093    1.8492   -0.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7470    0.3719   -0.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0315    0.0795   -1.0811 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0599   -1.2906   -1.3425 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3855   -1.6541   -1.9458 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5553   -0.9392   -3.1418 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5009   -1.1136   -0.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7076   -0.7436   -2.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1312   -1.4480   -1.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0566    1.2133   -0.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6446    1.1755   -2.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8125    1.9956   -1.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2763    0.4910   -2.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1461    0.8335    0.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5187    0.8400    0.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5380   -1.4967    0.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1768   -1.3389    1.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8535   -1.6735   -1.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6780   -2.9103   -0.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0589   -0.3681   -0.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5736   -2.0493   -1.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2111   -0.9896    1.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7325   -2.6570    1.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8157   -1.4384    2.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6497   -1.7505    0.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6301    0.9067    1.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2615    0.4596   -0.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0724    0.0350    0.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1121    0.3039    1.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0601    2.7332    1.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7148    2.2234   -0.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1103    2.3066   -0.9567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1629    3.0763    0.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6319    1.0005    0.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9173    0.1063    0.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5271   -1.1649    2.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4321   -0.3222    3.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8878   -1.6673    1.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4885   -0.6935    0.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2161    1.1116    1.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5072    0.3774    0.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4891   -1.0626    2.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7438   -1.9648    1.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0019   -1.8782   -0.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3518   -2.2768   -0.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3903   -0.8057   -1.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9195   -0.0439   -1.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4473    2.1219    0.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5243    1.1537    1.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1557    3.3962    1.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2440    3.3683   -0.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0468    2.3803   -1.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6436    1.9951    0.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6489   -0.2399    0.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0638    0.0282   -1.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2709   -1.6133   -2.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9754   -1.7912   -0.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4501   -2.7433   -2.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1742   -1.3032   -1.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1606   -1.4394   -3.7402 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
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  2 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  5 44  1  0
  5 45  1  0
  6 46  1  0
  6 47  1  0
  7 48  1  0
  7 49  1  0
  8 50  1  0
  8 51  1  0
  9 52  1  0
  9 53  1  0
 10 54  1  0
 10 55  1  0
 11 56  1  0
 11 57  1  0
 12 58  1  0
 12 59  1  0
 14 60  1  0
 14 61  1  0
 15 62  1  0
 15 63  1  0
 17 64  1  0
 17 65  1  0
 18 66  1  0
 18 67  1  0
 20 68  1  0
 20 69  1  0
 21 70  1  0
 21 71  1  0
 23 72  1  0
 23 73  1  0
 24 74  1  0
 24 75  1  0
 26 76  1  0
 26 77  1  0
 27 78  1  0
 27 79  1  0
 29 80  1  0
 29 81  1  0
 30 82  1  0
 30 83  1  0
 32 84  1  0
 32 85  1  0
 33 86  1  0
 33 87  1  0
 34 88  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      31.983  20.005   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      33.316  20.775   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      34.650  20.005   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      35.984  20.775   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      37.317  20.005   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      38.651  20.775   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      39.985  20.005   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      41.318  20.775   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      42.652  20.005   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      43.986  20.775   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      45.319  20.005   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      46.653  20.775   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      47.987  20.005   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      49.320  20.775   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      50.654  20.005   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      51.988  20.775   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      53.322  20.005   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      54.655  20.775   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      55.989  20.005   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      57.323  20.775   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      58.656  20.005   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      59.990  20.775   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      61.324  20.005   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      62.657  20.775   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      63.991  20.005   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      65.325  20.775   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      66.658  20.005   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      67.992  20.775   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      69.326  20.005   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      70.659  20.775   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      71.993  20.005   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      73.327  20.775   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      74.660  20.005   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      75.994  20.775   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   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   66    0
END

COMPND    HMDB0251574
HETATM    1  C1  UNL     1      11.928  -0.739  -1.688  1.00  0.00           C  
HETATM    2  C2  UNL     1      11.398   0.634  -1.561  1.00  0.00           C  
HETATM    3  C3  UNL     1       9.989   0.872  -1.202  1.00  0.00           C  
HETATM    4  C4  UNL     1       9.533   0.380   0.123  1.00  0.00           C  
HETATM    5  C5  UNL     1       9.531  -1.079   0.346  1.00  0.00           C  
HETATM    6  C6  UNL     1       8.615  -1.842  -0.587  1.00  0.00           C  
HETATM    7  C7  UNL     1       7.171  -1.405  -0.428  1.00  0.00           C  
HETATM    8  C8  UNL     1       6.651  -1.625   0.968  1.00  0.00           C  
HETATM    9  C9  UNL     1       5.210  -1.190   1.097  1.00  0.00           C  
HETATM   10  C10 UNL     1       5.029   0.283   0.781  1.00  0.00           C  
HETATM   11  C11 UNL     1       3.540   0.652   0.934  1.00  0.00           C  
HETATM   12  C12 UNL     1       3.332   2.103   0.627  1.00  0.00           C  
HETATM   13  O1  UNL     1       2.136   2.615   0.773  1.00  0.00           O  
HETATM   14  C13 UNL     1       0.998   2.323   0.196  1.00  0.00           C  
HETATM   15  C14 UNL     1       0.435   0.952   0.490  1.00  0.00           C  
HETATM   16  O2  UNL     1       0.254   0.861   1.862  1.00  0.00           O  
HETATM   17  C15 UNL     1      -0.199  -0.356   2.233  1.00  0.00           C  
HETATM   18  C16 UNL     1      -1.548  -0.645   1.570  1.00  0.00           C  
HETATM   19  O3  UNL     1      -2.400   0.327   1.978  1.00  0.00           O  
HETATM   20  C17 UNL     1      -3.673   0.205   1.402  1.00  0.00           C  
HETATM   21  C18 UNL     1      -4.385  -1.047   1.726  1.00  0.00           C  
HETATM   22  O4  UNL     1      -5.598  -1.250   1.226  1.00  0.00           O  
HETATM   23  C19 UNL     1      -5.964  -1.382  -0.025  1.00  0.00           C  
HETATM   24  C20 UNL     1      -5.928  -0.312  -1.049  1.00  0.00           C  
HETATM   25  O5  UNL     1      -6.675   0.796  -0.849  1.00  0.00           O  
HETATM   26  C21 UNL     1      -6.477   1.615   0.183  1.00  0.00           C  
HETATM   27  C22 UNL     1      -7.482   2.746   0.206  1.00  0.00           C  
HETATM   28  O6  UNL     1      -8.717   2.447   0.316  1.00  0.00           O  
HETATM   29  C23 UNL     1      -9.709   1.849  -0.218  1.00  0.00           C  
HETATM   30  C24 UNL     1      -9.747   0.372  -0.504  1.00  0.00           C  
HETATM   31  O7  UNL     1     -11.031   0.079  -1.081  1.00  0.00           O  
HETATM   32  C25 UNL     1     -11.060  -1.291  -1.342  1.00  0.00           C  
HETATM   33  C26 UNL     1     -12.386  -1.654  -1.946  1.00  0.00           C  
HETATM   34  O8  UNL     1     -12.555  -0.939  -3.142  1.00  0.00           O  
HETATM   35  H1  UNL     1      12.501  -1.114  -0.799  1.00  0.00           H  
HETATM   36  H2  UNL     1      12.708  -0.744  -2.524  1.00  0.00           H  
HETATM   37  H3  UNL     1      11.131  -1.448  -1.956  1.00  0.00           H  
HETATM   38  H4  UNL     1      12.057   1.213  -0.827  1.00  0.00           H  
HETATM   39  H5  UNL     1      11.645   1.176  -2.542  1.00  0.00           H  
HETATM   40  H6  UNL     1       9.812   1.996  -1.283  1.00  0.00           H  
HETATM   41  H7  UNL     1       9.276   0.491  -2.010  1.00  0.00           H  
HETATM   42  H8  UNL     1      10.146   0.833   0.961  1.00  0.00           H  
HETATM   43  H9  UNL     1       8.519   0.840   0.301  1.00  0.00           H  
HETATM   44  H10 UNL     1      10.538  -1.497   0.298  1.00  0.00           H  
HETATM   45  H11 UNL     1       9.177  -1.339   1.389  1.00  0.00           H  
HETATM   46  H12 UNL     1       8.853  -1.674  -1.651  1.00  0.00           H  
HETATM   47  H13 UNL     1       8.678  -2.910  -0.323  1.00  0.00           H  
HETATM   48  H14 UNL     1       7.059  -0.368  -0.768  1.00  0.00           H  
HETATM   49  H15 UNL     1       6.574  -2.049  -1.104  1.00  0.00           H  
HETATM   50  H16 UNL     1       7.211  -0.990   1.715  1.00  0.00           H  
HETATM   51  H17 UNL     1       6.733  -2.657   1.306  1.00  0.00           H  
HETATM   52  H18 UNL     1       4.816  -1.438   2.095  1.00  0.00           H  
HETATM   53  H19 UNL     1       4.650  -1.750   0.292  1.00  0.00           H  
HETATM   54  H20 UNL     1       5.630   0.907   1.470  1.00  0.00           H  
HETATM   55  H21 UNL     1       5.261   0.460  -0.288  1.00  0.00           H  
HETATM   56  H22 UNL     1       3.072   0.035   0.111  1.00  0.00           H  
HETATM   57  H23 UNL     1       3.112   0.304   1.879  1.00  0.00           H  
HETATM   58  H24 UNL     1       4.060   2.733   1.248  1.00  0.00           H  
HETATM   59  H25 UNL     1       3.715   2.223  -0.461  1.00  0.00           H  
HETATM   60  H26 UNL     1       1.110   2.307  -0.957  1.00  0.00           H  
HETATM   61  H27 UNL     1       0.163   3.076   0.405  1.00  0.00           H  
HETATM   62  H28 UNL     1      -0.632   1.000   0.017  1.00  0.00           H  
HETATM   63  H29 UNL     1       0.917   0.106   0.033  1.00  0.00           H  
HETATM   64  H30 UNL     1       0.527  -1.165   2.011  1.00  0.00           H  
HETATM   65  H31 UNL     1      -0.432  -0.322   3.334  1.00  0.00           H  
HETATM   66  H32 UNL     1      -1.888  -1.667   1.892  1.00  0.00           H  
HETATM   67  H33 UNL     1      -1.488  -0.693   0.478  1.00  0.00           H  
HETATM   68  H34 UNL     1      -4.216   1.112   1.851  1.00  0.00           H  
HETATM   69  H35 UNL     1      -3.507   0.377   0.323  1.00  0.00           H  
HETATM   70  H36 UNL     1      -4.489  -1.063   2.870  1.00  0.00           H  
HETATM   71  H37 UNL     1      -3.744  -1.965   1.545  1.00  0.00           H  
HETATM   72  H38 UNL     1      -7.002  -1.878  -0.029  1.00  0.00           H  
HETATM   73  H39 UNL     1      -5.352  -2.277  -0.454  1.00  0.00           H  
HETATM   74  H40 UNL     1      -6.390  -0.806  -1.993  1.00  0.00           H  
HETATM   75  H41 UNL     1      -4.920  -0.044  -1.430  1.00  0.00           H  
HETATM   76  H42 UNL     1      -5.447   2.122   0.155  1.00  0.00           H  
HETATM   77  H43 UNL     1      -6.524   1.154   1.194  1.00  0.00           H  
HETATM   78  H44 UNL     1      -7.156   3.396   1.093  1.00  0.00           H  
HETATM   79  H45 UNL     1      -7.244   3.368  -0.731  1.00  0.00           H  
HETATM   80  H46 UNL     1     -10.047   2.380  -1.180  1.00  0.00           H  
HETATM   81  H47 UNL     1     -10.644   1.995   0.462  1.00  0.00           H  
HETATM   82  H48 UNL     1      -9.649  -0.240   0.388  1.00  0.00           H  
HETATM   83  H49 UNL     1      -9.064   0.028  -1.295  1.00  0.00           H  
HETATM   84  H50 UNL     1     -10.271  -1.613  -2.037  1.00  0.00           H  
HETATM   85  H51 UNL     1     -10.975  -1.791  -0.343  1.00  0.00           H  
HETATM   86  H52 UNL     1     -12.450  -2.743  -2.131  1.00  0.00           H  
HETATM   87  H53 UNL     1     -13.174  -1.303  -1.248  1.00  0.00           H  
HETATM   88  H54 UNL     1     -13.161  -1.439  -3.740  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3   38   39
CONECT    3    4   40   41
CONECT    4    5   42   43
CONECT    5    6   44   45
CONECT    6    7   46   47
CONECT    7    8   48   49
CONECT    8    9   50   51
CONECT    9   10   52   53
CONECT   10   11   54   55
CONECT   11   12   56   57
CONECT   12   13   58   59
CONECT   13   14
CONECT   14   15   60   61
CONECT   15   16   62   63
CONECT   16   17
CONECT   17   18   64   65
CONECT   18   19   66   67
CONECT   19   20
CONECT   20   21   68   69
CONECT   21   22   70   71
CONECT   22   23
CONECT   23   24   72   73
CONECT   24   25   74   75
CONECT   25   26
CONECT   26   27   76   77
CONECT   27   28   78   79
CONECT   28   29
CONECT   29   30   80   81
CONECT   30   31   82   83
CONECT   31   32
CONECT   32   33   84   85
CONECT   33   34   86   87
CONECT   34   88
END

HMDB0251574
     RDKit          3D
Heptaethylene glycol monododecyl ether
 88 87  0  0  0  0  0  0  0  0999 V2000
   11.9278   -0.7395   -1.6875 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3976    0.6343   -1.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9888    0.8717   -1.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5333    0.3796    0.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5309   -1.0789    0.3461 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6148   -1.8423   -0.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1709   -1.4046   -0.4278 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6508   -1.6247    0.9680 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2098   -1.1903    1.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0289    0.2827    0.7813 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5404    0.6521    0.9340 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3324    2.1026    0.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1359    2.6149    0.7733 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9981    2.3225    0.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4352    0.9519    0.4898 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2539    0.8614    1.8620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1987   -0.3564    2.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5484   -0.6452    1.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4003    0.3271    1.9776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6731    0.2054    1.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3847   -1.0473    1.7263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5983   -1.2504    1.2263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9638   -1.3818   -0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9276   -0.3123   -1.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6752    0.7964   -0.8492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4767    1.6154    0.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4822    2.7460    0.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7175    2.4473    0.3159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7093    1.8492   -0.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7470    0.3719   -0.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0315    0.0795   -1.0811 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0599   -1.2906   -1.3425 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3855   -1.6541   -1.9458 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5553   -0.9392   -3.1418 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5009   -1.1136   -0.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7076   -0.7436   -2.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1312   -1.4480   -1.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0566    1.2133   -0.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6446    1.1755   -2.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8125    1.9956   -1.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2763    0.4910   -2.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1461    0.8335    0.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5187    0.8400    0.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5380   -1.4967    0.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1768   -1.3389    1.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8535   -1.6735   -1.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6780   -2.9103   -0.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0589   -0.3681   -0.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5736   -2.0493   -1.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2111   -0.9896    1.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7325   -2.6570    1.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8157   -1.4384    2.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6497   -1.7505    0.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6301    0.9067    1.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2615    0.4596   -0.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0724    0.0350    0.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1121    0.3039    1.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0601    2.7332    1.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7148    2.2234   -0.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1103    2.3066   -0.9567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1629    3.0763    0.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6319    1.0005    0.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9173    0.1063    0.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5271   -1.1649    2.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4321   -0.3222    3.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8878   -1.6673    1.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4885   -0.6935    0.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2161    1.1116    1.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5072    0.3774    0.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4891   -1.0626    2.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7438   -1.9648    1.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0019   -1.8782   -0.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3518   -2.2768   -0.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3903   -0.8057   -1.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9195   -0.0439   -1.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4473    2.1219    0.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5243    1.1537    1.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1557    3.3962    1.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2440    3.3683   -0.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0468    2.3803   -1.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6436    1.9951    0.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6489   -0.2399    0.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0638    0.0282   -1.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2709   -1.6133   -2.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9754   -1.7912   -0.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4501   -2.7433   -2.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1742   -1.3032   -1.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1606   -1.4394   -3.7402 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
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  2 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  5 44  1  0
  5 45  1  0
  6 46  1  0
  6 47  1  0
  7 48  1  0
  7 49  1  0
  8 50  1  0
  8 51  1  0
  9 52  1  0
  9 53  1  0
 10 54  1  0
 10 55  1  0
 11 56  1  0
 11 57  1  0
 12 58  1  0
 12 59  1  0
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 34 88  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Brij 30	MeSH
Brij-30	MeSH
Brij30	MeSH
Dodecyl ethyleneglycol monoethers	MeSH
Ether, nonaethyleneglycol monododecyl	MeSH
Ether, polyethylene glycol-7-lauryl	MeSH
Ether, polyoxyethylene 9-lauryl	MeSH
Ether, polyoxyethylene lauryl	MeSH
Ether, polyoxyethylene-4-dodecyl	MeSH
Ether, tetraethyleneglycol lauryl	MeSH
Ethyleneglycol monoether, dodecyl	MeSH
Laureth	MeSH
Laureth 1	MeSH
Laureth 4	MeSH
Laureth 7	MeSH
Laureths	MeSH
Lauryl ether, tetraethyleneglycol	MeSH
Lubrol PX	MeSH
Monododecyl ether, nonaethyleneglycol	MeSH
Monoether, dodecyl ethyleneglycol	MeSH
Nonaethyleneglycol monododecyl ethers	MeSH
Polidocanols	MeSH
Polyethylene glycol 7 lauryl ether	MeSH
Polyethylene glycol-7-lauryl ethers	MeSH
Polyoxyethylene 4 dodecyl ether	MeSH
Polyoxyethylene 9 lauryl ether	MeSH
Polyoxyethylene 9-lauryl ethers	MeSH
Polyoxyethylene lauryl ethers	MeSH
Polyoxyethylenedodecyl ethers	MeSH
Tetraethyleneglycol lauryl ethers	MeSH
Aethoxysclerol	MeSH
Aethoxysklerol	MeSH
Aetoxisclerol	MeSH
alpha-Dodecyl-omega-hydroxypoly(oxy-1,2Ethanediyl)	MeSH
Atossisclerol	MeSH
Atoxysclerol	MeSH
Dodecyl ethyleneglycol monoether	MeSH
Ethoxysclerol	MeSH
Hydroxypolyethoxydodecane	MeSH
Laureth 9	MeSH
Laureth-1	MeSH
Laureth-4	MeSH
Laureth-7	MeSH
Laureth-9	MeSH
Lauromacrogol	MeSH
Lauromacrogol 400	MeSH
Lauromacrogols	MeSH
Lubrol 12a9	MeSH
Lubrol-PX	MeSH
Nonaethylene glycol monododecyl ether	MeSH
Nonaethyleneglycol monododecyl ether	MeSH
Polidocanol	MeSH
Polyethylene glycol monododecyl ether	MeSH
Polyethylene glycol-7-lauryl ether	MeSH
Polyoxyethylene 9-lauryl ether	MeSH
Polyoxyethylene lauryl ether	MeSH
Polyoxyethylene(4) lauryl ether	MeSH
Polyoxyethylene-4-dodecyl ether	MeSH
Polyoxyethylenedodecyl ether	MeSH
Tetraethylene glycol dodecyl ether	MeSH
Tetraethyleneglycol lauryl ether	MeSH
Thesit	MeSH

Chemical Formula

C₂₆H₅₄O₈

Average Molecular Weight

494.71

Monoisotopic Molecular Weight

494.381868699

IUPAC Name

3,6,9,12,15,18,21-heptaoxatritriacontan-1-ol

Traditional Name

3,6,9,12,15,18,21-heptaoxatritriacontan-1-ol

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCO

InChI Identifier

InChI=1S/C26H54O8/c1-2-3-4-5-6-7-8-9-10-11-13-28-15-17-30-19-21-32-23-25-34-26-24-33-22-20-31-18-16-29-14-12-27/h27H,2-26H2,1H3

InChI Key

DWHIUNMOTRUVPG-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)

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	3.69	ALOGPS
logP	4.03	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	15.12	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	84.84 Å²	ChemAxon
Rotatable Bond Count	31	ChemAxon
Refractivity	136.25 m³·mol⁻¹	ChemAxon
Polarizability	63.71 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
DeepCCS	[M+H]+	215.114	30932474
DeepCCS	[M-H]-	212.756	30932474
DeepCCS	[M-2H]-	245.642	30932474
DeepCCS	[M+Na]+	221.25	30932474
AllCCS	[M+H]+	219.8	32859911
AllCCS	[M+H-H2O]+	218.5	32859911
AllCCS	[M+NH4]+	221.0	32859911
AllCCS	[M+Na]+	221.3	32859911
AllCCS	[M-H]-	222.6	32859911
AllCCS	[M+Na-2H]-	226.1	32859911
AllCCS	[M+HCOO]-	230.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Heptaethylene glycol monododecyl ether	CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCO	3079.8	Standard polar	33892256
Heptaethylene glycol monododecyl ether	CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCO	3310.0	Standard non polar	33892256
Heptaethylene glycol monododecyl ether	CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCO	3498.5	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 monododecyl ether GC-MS (Non-derivatized) - 70eV, Positive	splash10-02di-4796200000-2c8c99afd11143dd641b	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Heptaethylene 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 - Heptaethylene glycol monododecyl ether GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Heptaethylene glycol monododecyl ether GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	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 monododecyl ether 10V, Positive-QTOF	splash10-0002-9212700000-5604e734ea92e1d2812e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptaethylene glycol monododecyl ether 20V, Positive-QTOF	splash10-0002-9100200000-1ccbed8478927427ee95	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptaethylene glycol monododecyl ether 40V, Positive-QTOF	splash10-0a4m-9100000000-1ebd836df6cf5775ce26	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptaethylene glycol monododecyl ether 10V, Negative-QTOF	splash10-0bt9-9851400000-a60a472fb6b5deb8073c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptaethylene glycol monododecyl ether 20V, Negative-QTOF	splash10-0bt9-9532600000-d2c705ba65c651f7601e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptaethylene glycol monododecyl ether 40V, Negative-QTOF	splash10-0btd-6910000000-73bec38ea59108caf873	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

68931

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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 Heptaethylene glycol monododecyl ether (HMDB0251574)

MOL for HMDB0251574 (Heptaethylene glycol monododecyl ether)

3D MOL for HMDB0251574 (Heptaethylene glycol monododecyl ether)

3D SDF for HMDB0251574 (Heptaethylene glycol monododecyl ether)

3D-SDF for HMDB0251574 (Heptaethylene glycol monododecyl ether)

PDB for HMDB0251574 (Heptaethylene glycol monododecyl ether)

3D PDB for HMDB0251574 (Heptaethylene glycol monododecyl ether)

SMILES for HMDB0251574 (Heptaethylene glycol monododecyl ether)

INCHI for HMDB0251574 (Heptaethylene glycol monododecyl ether)

Structure for HMDB0251574 (Heptaethylene glycol monododecyl ether)

3D Structure for HMDB0251574 (Heptaethylene glycol monododecyl ether)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra