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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 03:53:36 UTC

Update Date

2021-09-26 23:00:11 UTC

HMDB ID

HMDB0249381

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1-(2-Methoxyethoxy)hexadecane

Description

1-(2-Methoxyethoxy)hexadecane belongs to the class of organic compounds known as dialkyl ethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups. Based on a literature review very few articles have been published on 1-(2-Methoxyethoxy)hexadecane. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-(2-methoxyethoxy)hexadecane is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-(2-Methoxyethoxy)hexadecane 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

HMDB0249381
     RDKit          3D
1-(2-Methoxyethoxy)hexadecane
 61 60  0  0  0  0  0  0  0  0999 V2000
   -8.6182   -2.2081    0.9358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5838   -1.1345    0.6381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7607   -1.6401   -0.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6837   -0.6850   -0.9504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7356   -0.4409    0.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6604    0.5278   -0.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6960    0.7911    0.8566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5948    1.7438    0.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7518    1.2766   -0.6541 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3156    2.2921   -0.9750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2481    2.5653    0.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9648    1.3185    0.6183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7979    0.7054   -0.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8519    1.6496   -0.9691 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6363    0.9581   -2.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3092   -0.3099   -1.5596 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1847   -0.0571   -0.5378 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8284   -1.1558   -0.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9256   -2.2179    0.5291 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1492   -1.7845    1.5776 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8650   -1.3252    2.6534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9369   -2.6633   -0.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5532   -1.7546    1.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1534   -2.9354    1.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1114   -0.1876    0.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9567   -1.0233    1.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3149   -2.6169   -0.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4603   -1.8608   -1.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1766   -1.1208   -1.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1670    0.2452   -1.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3211    0.0561    1.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3203   -1.3933    0.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0949   -0.0064   -1.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1679    1.4184   -0.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2645    1.2596    1.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2756   -0.1553    1.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0211    2.7543    0.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9636    1.8269    1.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3047    0.9455   -1.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1938    0.3541   -0.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1552    3.2873   -1.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8820    2.0202   -1.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0228    3.3192   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6579    2.9498    1.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3054    0.5616    1.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6730    1.6317    1.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3244   -0.1814   -0.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1844    0.3770   -1.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3706    2.5420   -1.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9856    0.7568   -2.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4399    1.6483   -2.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5492   -1.0688   -1.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9211   -0.6887   -2.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6317   -0.9291    0.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3465   -1.6439   -0.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2783   -2.6059   -0.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5384   -3.0855    0.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5398   -2.1101    3.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5112   -0.4903    2.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1818   -0.9092    3.4146 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
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 13 14  1  0
 14 15  1  0
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 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
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 11 43  1  0
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 16 54  1  0
 18 55  1  0
 18 56  1  0
 19 57  1  0
 19 58  1  0
 21 59  1  0
 21 60  1  0
 21 61  1  0
M  END

  Mrv1652309112105532D          

 21 20  0  0  0  0            999 V2000
   10.4230    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8520    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5664    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2809    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9954    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7099    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4243    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1388    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8533    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5677    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2822    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9967    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7112    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4256    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1401    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8546    6.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5690    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2835    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9980    6.4302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7124    6.8427    0.0000 C   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
M  END
> <DATABASE_ID>
HMDB0249381

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCOCCOC

> <INCHI_IDENTIFIER>
InChI=1S/C19H40O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-19-18-20-2/h3-19H2,1-2H3

> <INCHI_KEY>
IQXJCCZJOIKIAD-UHFFFAOYSA-N

> <FORMULA>
C19H40O2

> <MOLECULAR_WEIGHT>
300.527

> <EXACT_MASS>
300.302830528

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
42.01778203941396

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(hexadecyloxy)-2-methoxyethane

> <ALOGPS_LOGP>
7.81

> <JCHEM_LOGP>
6.736296921333333

> <ALOGPS_LOGS>
-7.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.826617438115678

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
93.14159999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.62e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(hexadecyloxy)-2-methoxyethane

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249381
     RDKit          3D
1-(2-Methoxyethoxy)hexadecane
 61 60  0  0  0  0  0  0  0  0999 V2000
   -8.6182   -2.2081    0.9358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5838   -1.1345    0.6381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7607   -1.6401   -0.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6837   -0.6850   -0.9504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7356   -0.4409    0.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6604    0.5278   -0.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6960    0.7911    0.8566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5948    1.7438    0.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7518    1.2766   -0.6541 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3156    2.2921   -0.9750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2481    2.5653    0.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9648    1.3185    0.6183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7979    0.7054   -0.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8519    1.6496   -0.9691 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6363    0.9581   -2.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3092   -0.3099   -1.5596 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1847   -0.0571   -0.5378 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8284   -1.1558   -0.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9256   -2.2179    0.5291 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1492   -1.7845    1.5776 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8650   -1.3252    2.6534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9369   -2.6633   -0.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5532   -1.7546    1.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1534   -2.9354    1.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1114   -0.1876    0.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9567   -1.0233    1.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3149   -2.6169   -0.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4603   -1.8608   -1.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1766   -1.1208   -1.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1670    0.2452   -1.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3211    0.0561    1.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3203   -1.3933    0.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0949   -0.0064   -1.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1679    1.4184   -0.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2645    1.2596    1.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2756   -0.1553    1.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0211    2.7543    0.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9636    1.8269    1.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3047    0.9455   -1.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1938    0.3541   -0.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1552    3.2873   -1.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8820    2.0202   -1.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0228    3.3192   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6579    2.9498    1.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3054    0.5616    1.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6730    1.6317    1.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3244   -0.1814   -0.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1844    0.3770   -1.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3706    2.5420   -1.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5772    1.9324   -0.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9856    0.7568   -2.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4399    1.6483   -2.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5492   -1.0688   -1.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9211   -0.6887   -2.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6317   -0.9291    0.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3465   -1.6439   -0.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2783   -2.6059   -0.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5384   -3.0855    0.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5398   -2.1101    3.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5112   -0.4903    2.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1818   -0.9092    3.4146 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
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 16 53  1  0
 16 54  1  0
 18 55  1  0
 18 56  1  0
 19 57  1  0
 19 58  1  0
 21 59  1  0
 21 60  1  0
 21 61  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      19.456  12.773   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      20.790  12.003   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      22.124  12.773   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      23.457  12.003   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      24.791  12.773   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      26.125  12.003   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      27.458  12.773   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      28.792  12.003   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      30.126  12.773   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      31.459  12.003   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      32.793  12.773   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      34.127  12.003   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      35.460  12.773   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      36.794  12.003   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      38.128  12.773   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      39.462  12.003   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      40.795  12.773   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      42.129  12.003   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      43.463  12.773   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      44.796  12.003   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      46.130  12.773   0.000  0.00  0.00           C+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                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   40    0
END

COMPND    HMDB0249381
HETATM    1  C1  UNL     1      -8.618  -2.208   0.936  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.584  -1.135   0.638  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.761  -1.640  -0.526  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.684  -0.685  -0.950  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.736  -0.441   0.197  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.660   0.528  -0.272  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.696   0.791   0.857  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.595   1.744   0.476  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.752   1.277  -0.654  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.316   2.292  -0.975  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.248   2.565   0.175  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.965   1.318   0.618  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.798   0.705  -0.476  1.00  0.00           C  
HETATM   14  C14 UNL     1       3.852   1.650  -0.969  1.00  0.00           C  
HETATM   15  C15 UNL     1       4.636   0.958  -2.060  1.00  0.00           C  
HETATM   16  C16 UNL     1       5.309  -0.310  -1.560  1.00  0.00           C  
HETATM   17  O1  UNL     1       6.185  -0.057  -0.538  1.00  0.00           O  
HETATM   18  C17 UNL     1       6.828  -1.156  -0.044  1.00  0.00           C  
HETATM   19  C18 UNL     1       5.926  -2.218   0.529  1.00  0.00           C  
HETATM   20  O2  UNL     1       5.149  -1.785   1.578  1.00  0.00           O  
HETATM   21  C19 UNL     1       5.865  -1.325   2.653  1.00  0.00           C  
HETATM   22  H1  UNL     1      -8.937  -2.663  -0.027  1.00  0.00           H  
HETATM   23  H2  UNL     1      -9.553  -1.755   1.371  1.00  0.00           H  
HETATM   24  H3  UNL     1      -8.153  -2.935   1.626  1.00  0.00           H  
HETATM   25  H4  UNL     1      -8.111  -0.188   0.396  1.00  0.00           H  
HETATM   26  H5  UNL     1      -6.957  -1.023   1.559  1.00  0.00           H  
HETATM   27  H6  UNL     1      -6.315  -2.617  -0.177  1.00  0.00           H  
HETATM   28  H7  UNL     1      -7.460  -1.861  -1.354  1.00  0.00           H  
HETATM   29  H8  UNL     1      -5.177  -1.121  -1.825  1.00  0.00           H  
HETATM   30  H9  UNL     1      -6.167   0.245  -1.289  1.00  0.00           H  
HETATM   31  H10 UNL     1      -5.321   0.056   1.016  1.00  0.00           H  
HETATM   32  H11 UNL     1      -4.320  -1.393   0.562  1.00  0.00           H  
HETATM   33  H12 UNL     1      -3.095  -0.006  -1.066  1.00  0.00           H  
HETATM   34  H13 UNL     1      -4.168   1.418  -0.631  1.00  0.00           H  
HETATM   35  H14 UNL     1      -3.265   1.260   1.688  1.00  0.00           H  
HETATM   36  H15 UNL     1      -2.276  -0.155   1.252  1.00  0.00           H  
HETATM   37  H16 UNL     1      -2.021   2.754   0.318  1.00  0.00           H  
HETATM   38  H17 UNL     1      -0.964   1.827   1.410  1.00  0.00           H  
HETATM   39  H18 UNL     1      -1.305   0.946  -1.537  1.00  0.00           H  
HETATM   40  H19 UNL     1      -0.194   0.354  -0.308  1.00  0.00           H  
HETATM   41  H20 UNL     1      -0.155   3.287  -1.230  1.00  0.00           H  
HETATM   42  H21 UNL     1       0.882   2.020  -1.901  1.00  0.00           H  
HETATM   43  H22 UNL     1       2.023   3.319  -0.093  1.00  0.00           H  
HETATM   44  H23 UNL     1       0.658   2.950   1.029  1.00  0.00           H  
HETATM   45  H24 UNL     1       1.305   0.562   1.060  1.00  0.00           H  
HETATM   46  H25 UNL     1       2.673   1.632   1.430  1.00  0.00           H  
HETATM   47  H26 UNL     1       3.324  -0.181  -0.019  1.00  0.00           H  
HETATM   48  H27 UNL     1       2.184   0.377  -1.324  1.00  0.00           H  
HETATM   49  H28 UNL     1       3.371   2.542  -1.404  1.00  0.00           H  
HETATM   50  H29 UNL     1       4.577   1.932  -0.176  1.00  0.00           H  
HETATM   51  H30 UNL     1       3.986   0.757  -2.923  1.00  0.00           H  
HETATM   52  H31 UNL     1       5.440   1.648  -2.444  1.00  0.00           H  
HETATM   53  H32 UNL     1       4.549  -1.069  -1.377  1.00  0.00           H  
HETATM   54  H33 UNL     1       5.921  -0.689  -2.430  1.00  0.00           H  
HETATM   55  H34 UNL     1       7.632  -0.929   0.674  1.00  0.00           H  
HETATM   56  H35 UNL     1       7.347  -1.644  -0.922  1.00  0.00           H  
HETATM   57  H36 UNL     1       5.278  -2.606  -0.280  1.00  0.00           H  
HETATM   58  H37 UNL     1       6.538  -3.086   0.894  1.00  0.00           H  
HETATM   59  H38 UNL     1       6.540  -2.110   3.087  1.00  0.00           H  
HETATM   60  H39 UNL     1       6.511  -0.490   2.319  1.00  0.00           H  
HETATM   61  H40 UNL     1       5.182  -0.909   3.415  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3   25   26
CONECT    3    4   27   28
CONECT    4    5   29   30
CONECT    5    6   31   32
CONECT    6    7   33   34
CONECT    7    8   35   36
CONECT    8    9   37   38
CONECT    9   10   39   40
CONECT   10   11   41   42
CONECT   11   12   43   44
CONECT   12   13   45   46
CONECT   13   14   47   48
CONECT   14   15   49   50
CONECT   15   16   51   52
CONECT   16   17   53   54
CONECT   17   18
CONECT   18   19   55   56
CONECT   19   20   57   58
CONECT   20   21
CONECT   21   59   60   61
END

HMDB0249381
     RDKit          3D
1-(2-Methoxyethoxy)hexadecane
 61 60  0  0  0  0  0  0  0  0999 V2000
   -8.6182   -2.2081    0.9358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5838   -1.1345    0.6381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7607   -1.6401   -0.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6837   -0.6850   -0.9504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7356   -0.4409    0.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6604    0.5278   -0.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6960    0.7911    0.8566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5948    1.7438    0.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7518    1.2766   -0.6541 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3156    2.2921   -0.9750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2481    2.5653    0.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9648    1.3185    0.6183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7979    0.7054   -0.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8519    1.6496   -0.9691 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6363    0.9581   -2.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3092   -0.3099   -1.5596 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1847   -0.0571   -0.5378 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8284   -1.1558   -0.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9256   -2.2179    0.5291 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1492   -1.7845    1.5776 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8650   -1.3252    2.6534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9369   -2.6633   -0.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5532   -1.7546    1.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1534   -2.9354    1.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1114   -0.1876    0.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9567   -1.0233    1.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3149   -2.6169   -0.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4603   -1.8608   -1.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1766   -1.1208   -1.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1670    0.2452   -1.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3211    0.0561    1.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3203   -1.3933    0.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0949   -0.0064   -1.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1679    1.4184   -0.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2645    1.2596    1.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2756   -0.1553    1.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0211    2.7543    0.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9636    1.8269    1.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3047    0.9455   -1.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1938    0.3541   -0.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1552    3.2873   -1.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8820    2.0202   -1.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0228    3.3192   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6579    2.9498    1.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3054    0.5616    1.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6730    1.6317    1.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3244   -0.1814   -0.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1844    0.3770   -1.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3706    2.5420   -1.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5772    1.9324   -0.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9856    0.7568   -2.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4399    1.6483   -2.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5492   -1.0688   -1.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9211   -0.6887   -2.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6317   -0.9291    0.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3465   -1.6439   -0.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2783   -2.6059   -0.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5384   -3.0855    0.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5398   -2.1101    3.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5112   -0.4903    2.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1818   -0.9092    3.4146 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
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 16 53  1  0
 16 54  1  0
 18 55  1  0
 18 56  1  0
 19 57  1  0
 19 58  1  0
 21 59  1  0
 21 60  1  0
 21 61  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₉H₄₀O₂

Average Molecular Weight

300.527

Monoisotopic Molecular Weight

300.302830528

IUPAC Name

1-(hexadecyloxy)-2-methoxyethane

Traditional Name

1-(hexadecyloxy)-2-methoxyethane

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCOCCOC

InChI Identifier

InChI=1S/C19H40O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-19-18-20-2/h3-19H2,1-2H3

InChI Key

IQXJCCZJOIKIAD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dialkyl ethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Ethers

Direct Parent

Dialkyl ethers

Alternative Parents

Hydrocarbon derivatives

Substituents

Dialkyl ether
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	7.81	ALOGPS
logP	6.74	ChemAxon
logS	-7.1	ALOGPS
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	18.46 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	93.14 m³·mol⁻¹	ChemAxon
Polarizability	42.02 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]+	176.747	30932474
DeepCCS	[M-H]-	172.727	30932474
DeepCCS	[M-2H]-	210.229	30932474
DeepCCS	[M+Na]+	185.96	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-(2-Methoxyethoxy)hexadecane	CCCCCCCCCCCCCCCCOCCOC	2299.6	Standard polar	33892256
1-(2-Methoxyethoxy)hexadecane	CCCCCCCCCCCCCCCCOCCOC	2093.2	Standard non polar	33892256
1-(2-Methoxyethoxy)hexadecane	CCCCCCCCCCCCCCCCOCCOC	2147.5	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 - 1-(2-Methoxyethoxy)hexadecane GC-MS (Non-derivatized) - 70eV, Positive	splash10-052b-9350000000-9808be564428060bd0cd	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(2-Methoxyethoxy)hexadecane GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2-Methoxyethoxy)hexadecane 10V, Negative-QTOF	splash10-0007-3090000000-f3b26ee4bfd309cc1d44	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2-Methoxyethoxy)hexadecane 20V, Negative-QTOF	splash10-0007-2090000000-d66a1352d5bae6634e47	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2-Methoxyethoxy)hexadecane 40V, Negative-QTOF	splash10-0006-9250000000-63938fa4494abd8fb790	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2-Methoxyethoxy)hexadecane 10V, Positive-QTOF	splash10-0zfr-9048000000-74356fc5c381f8290010	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2-Methoxyethoxy)hexadecane 20V, Positive-QTOF	splash10-0a6r-9111000000-61aadeeb86992825d21f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2-Methoxyethoxy)hexadecane 40V, Positive-QTOF	splash10-0a4l-9000000000-558c65bdec61180fe779	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

21253969

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24843097

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 1-(2-Methoxyethoxy)hexadecane (HMDB0249381)

MOL for HMDB0249381 (1-(2-Methoxyethoxy)hexadecane)

3D MOL for HMDB0249381 (1-(2-Methoxyethoxy)hexadecane)

3D SDF for HMDB0249381 (1-(2-Methoxyethoxy)hexadecane)

3D-SDF for HMDB0249381 (1-(2-Methoxyethoxy)hexadecane)

PDB for HMDB0249381 (1-(2-Methoxyethoxy)hexadecane)

3D PDB for HMDB0249381 (1-(2-Methoxyethoxy)hexadecane)

SMILES for HMDB0249381 (1-(2-Methoxyethoxy)hexadecane)

INCHI for HMDB0249381 (1-(2-Methoxyethoxy)hexadecane)

Structure for HMDB0249381 (1-(2-Methoxyethoxy)hexadecane)

3D Structure for HMDB0249381 (1-(2-Methoxyethoxy)hexadecane)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra