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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:56:13 UTC

Update Date

2021-09-26 22:52:47 UTC

HMDB ID

HMDB0244804

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1,4,7,10,13,16-Hexaoxacyclooctadecane

Description

1,4,7,10,13,16-Hexaoxacyclooctadecane, also known as 18-crown-6 ether or ethylene oxide cyclic hexamer, 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 a significant number of articles have been published on 1,4,7,10,13,16-Hexaoxacyclooctadecane. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,4,7,10,13,16-hexaoxacyclooctadecane is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,4,7,10,13,16-Hexaoxacyclooctadecane 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

HMDB0244804
     RDKit          3D
1,4,7,10,13,16-Hexaoxacyclooctadecane
 42 42  0  0  0  0  0  0  0  0999 V2000
   -1.4638   -2.8976   -0.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7759   -2.3912    0.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5552   -1.0504    0.5924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5338   -0.2079    0.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0398    1.2142    0.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1026    1.4662   -0.7263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7217    2.7906   -0.7891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7599    3.0812    0.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3527    2.2607    0.2463 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5417    2.9865    0.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6044    2.0417   -0.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4593    0.7708    0.2372 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5336    0.0097   -0.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1521   -1.4651   -0.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8642   -1.9214    0.9490 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8691   -2.8835    0.9945 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6753   -2.5032    0.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5123   -3.1011    0.6528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1439   -2.1122   -1.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6080   -3.8178   -0.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5413   -2.4835   -0.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0168   -3.0068    1.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8425   -0.4446   -0.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4416   -0.2969    0.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6219    1.2998    1.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9082    1.8890    0.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2319    2.9550   -1.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5574    3.5062   -0.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2669    2.8470    1.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5112    4.1588    0.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4283    3.7971   -0.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8524    3.3541    1.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3982    1.9396   -1.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6211    2.4206   -0.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3437    0.0511    0.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8885    0.3962   -1.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3539   -1.5783   -1.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0585   -1.9676   -0.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5929   -3.0363    2.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3141   -3.8343    0.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7501   -2.8288   -0.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5026   -1.4076    0.2713 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  1  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 16 39  1  0
 16 40  1  0
 17 41  1  0
 17 42  1  0
M  END


  Mrv1652309102123562D          

 18 18  0  0  0  0            999 V2000
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -2.1434    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
  1 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244804

> <DATABASE_NAME>
hmdb

> <SMILES>
C1COCCOCCOCCOCCOCCO1

> <INCHI_IDENTIFIER>
InChI=1S/C12H24O6/c1-2-14-5-6-16-9-10-18-12-11-17-8-7-15-4-3-13-1/h1-12H2

> <INCHI_KEY>
XEZNGIUYQVAUSS-UHFFFAOYSA-N

> <FORMULA>
C12H24O6

> <MOLECULAR_WEIGHT>
264.318

> <EXACT_MASS>
264.157288493

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
28.717497438462374

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,4,7,10,13,16-hexaoxacyclooctadecane

> <ALOGPS_LOGP>
-0.39

> <JCHEM_LOGP>
-0.28185305000000116

> <ALOGPS_LOGS>
-1.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.37664146190033

> <JCHEM_POLAR_SURFACE_AREA>
55.38000000000001

> <JCHEM_REFRACTIVITY>
66.26100000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.32e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
18-crown-6 ether

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0244804
     RDKit          3D
1,4,7,10,13,16-Hexaoxacyclooctadecane
 42 42  0  0  0  0  0  0  0  0999 V2000
   -1.4638   -2.8976   -0.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7759   -2.3912    0.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5552   -1.0504    0.5924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5338   -0.2079    0.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0398    1.2142    0.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1026    1.4662   -0.7263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7217    2.7906   -0.7891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7599    3.0812    0.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3527    2.2607    0.2463 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5417    2.9865    0.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6044    2.0417   -0.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4593    0.7708    0.2372 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5336    0.0097   -0.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1521   -1.4651   -0.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8642   -1.9214    0.9490 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8691   -2.8835    0.9945 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6753   -2.5032    0.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5123   -3.1011    0.6528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1439   -2.1122   -1.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6080   -3.8178   -0.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5413   -2.4835   -0.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0168   -3.0068    1.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8425   -0.4446   -0.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4416   -0.2969    0.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6219    1.2998    1.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9082    1.8890    0.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2319    2.9550   -1.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5574    3.5062   -0.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2669    2.8470    1.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5112    4.1588    0.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4283    3.7971   -0.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8524    3.3541    1.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3982    1.9396   -1.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6211    2.4206   -0.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3437    0.0511    0.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8885    0.3962   -1.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3539   -1.5783   -1.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0585   -1.9676   -0.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5929   -3.0363    2.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3141   -3.8343    0.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7501   -2.8288   -0.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5026   -1.4076    0.2713 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  1  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 16 39  1  0
 16 40  1  0
 17 41  1  0
 17 42  1  0
M  END

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0       4.620  -2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.540  -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  O   UNK     0      -0.770  -1.334   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.080  -2.667   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.310  -4.001   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -3.080  -5.335   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.310  -6.668   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.770  -6.668   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.000  -8.002   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.540  -8.002   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.310  -6.668   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       3.850  -6.668   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.620  -5.335   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.850  -4.001   0.000  0.00  0.00           O+0
CONECT    1    2   18                                                       
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    1                                                       
MASTER        0    0    0    0    0    0    0    0   18    0   36    0
END

COMPND    HMDB0244804
HETATM    1  C1  UNL     1      -1.464  -2.898  -0.356  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.776  -2.391   0.238  1.00  0.00           C  
HETATM    3  O1  UNL     1      -2.555  -1.050   0.592  1.00  0.00           O  
HETATM    4  C3  UNL     1      -3.534  -0.208   0.104  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.040   1.214   0.255  1.00  0.00           C  
HETATM    6  O2  UNL     1      -2.103   1.466  -0.726  1.00  0.00           O  
HETATM    7  C5  UNL     1      -1.722   2.791  -0.789  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.760   3.081   0.343  1.00  0.00           C  
HETATM    9  O3  UNL     1       0.353   2.261   0.246  1.00  0.00           O  
HETATM   10  C7  UNL     1       1.542   2.986   0.208  1.00  0.00           C  
HETATM   11  C8  UNL     1       2.604   2.042  -0.338  1.00  0.00           C  
HETATM   12  O4  UNL     1       2.459   0.771   0.237  1.00  0.00           O  
HETATM   13  C9  UNL     1       3.534   0.010  -0.204  1.00  0.00           C  
HETATM   14  C10 UNL     1       3.152  -1.465  -0.312  1.00  0.00           C  
HETATM   15  O5  UNL     1       2.864  -1.921   0.949  1.00  0.00           O  
HETATM   16  C11 UNL     1       1.869  -2.883   0.995  1.00  0.00           C  
HETATM   17  C12 UNL     1       0.675  -2.503   0.179  1.00  0.00           C  
HETATM   18  O6  UNL     1      -0.512  -3.101   0.653  1.00  0.00           O  
HETATM   19  H1  UNL     1      -1.144  -2.112  -1.078  1.00  0.00           H  
HETATM   20  H2  UNL     1      -1.608  -3.818  -0.953  1.00  0.00           H  
HETATM   21  H3  UNL     1      -3.541  -2.483  -0.555  1.00  0.00           H  
HETATM   22  H4  UNL     1      -3.017  -3.007   1.107  1.00  0.00           H  
HETATM   23  H5  UNL     1      -3.843  -0.445  -0.932  1.00  0.00           H  
HETATM   24  H6  UNL     1      -4.442  -0.297   0.759  1.00  0.00           H  
HETATM   25  H7  UNL     1      -2.622   1.300   1.282  1.00  0.00           H  
HETATM   26  H8  UNL     1      -3.908   1.889   0.126  1.00  0.00           H  
HETATM   27  H9  UNL     1      -1.232   2.955  -1.763  1.00  0.00           H  
HETATM   28  H10 UNL     1      -2.557   3.506  -0.698  1.00  0.00           H  
HETATM   29  H11 UNL     1      -1.267   2.847   1.309  1.00  0.00           H  
HETATM   30  H12 UNL     1      -0.511   4.159   0.378  1.00  0.00           H  
HETATM   31  H13 UNL     1       1.428   3.797  -0.531  1.00  0.00           H  
HETATM   32  H14 UNL     1       1.852   3.354   1.204  1.00  0.00           H  
HETATM   33  H15 UNL     1       2.398   1.940  -1.430  1.00  0.00           H  
HETATM   34  H16 UNL     1       3.621   2.421  -0.155  1.00  0.00           H  
HETATM   35  H17 UNL     1       4.344   0.051   0.566  1.00  0.00           H  
HETATM   36  H18 UNL     1       3.888   0.396  -1.170  1.00  0.00           H  
HETATM   37  H19 UNL     1       2.354  -1.578  -1.049  1.00  0.00           H  
HETATM   38  H20 UNL     1       4.058  -1.968  -0.761  1.00  0.00           H  
HETATM   39  H21 UNL     1       1.593  -3.036   2.052  1.00  0.00           H  
HETATM   40  H22 UNL     1       2.314  -3.834   0.638  1.00  0.00           H  
HETATM   41  H23 UNL     1       0.750  -2.829  -0.887  1.00  0.00           H  
HETATM   42  H24 UNL     1       0.503  -1.408   0.271  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3   21   22
CONECT    3    4
CONECT    4    5   23   24
CONECT    5    6   25   26
CONECT    6    7
CONECT    7    8   27   28
CONECT    8    9   29   30
CONECT    9   10
CONECT   10   11   31   32
CONECT   11   12   33   34
CONECT   12   13
CONECT   13   14   35   36
CONECT   14   15   37   38
CONECT   15   16
CONECT   16   17   39   40
CONECT   17   18   41   42
END

HMDB0244804
     RDKit          3D
1,4,7,10,13,16-Hexaoxacyclooctadecane
 42 42  0  0  0  0  0  0  0  0999 V2000
   -1.4638   -2.8976   -0.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7759   -2.3912    0.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5552   -1.0504    0.5924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5338   -0.2079    0.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0398    1.2142    0.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1026    1.4662   -0.7263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7217    2.7906   -0.7891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7599    3.0812    0.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3527    2.2607    0.2463 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5417    2.9865    0.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6044    2.0417   -0.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4593    0.7708    0.2372 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5336    0.0097   -0.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1521   -1.4651   -0.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8642   -1.9214    0.9490 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8691   -2.8835    0.9945 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6753   -2.5032    0.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5123   -3.1011    0.6528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1439   -2.1122   -1.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6080   -3.8178   -0.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5413   -2.4835   -0.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0168   -3.0068    1.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8425   -0.4446   -0.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4416   -0.2969    0.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6219    1.2998    1.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9082    1.8890    0.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2319    2.9550   -1.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5574    3.5062   -0.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2669    2.8470    1.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5112    4.1588    0.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4283    3.7971   -0.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8524    3.3541    1.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3982    1.9396   -1.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6211    2.4206   -0.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3437    0.0511    0.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8885    0.3962   -1.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3539   -1.5783   -1.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0585   -1.9676   -0.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5929   -3.0363    2.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3141   -3.8343    0.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7501   -2.8288   -0.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5026   -1.4076    0.2713 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  1  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 16 39  1  0
 16 40  1  0
 17 41  1  0
 17 42  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
18-Crown-6 ether	ChEBI
Ethylene oxide cyclic hexamer	ChEBI

Chemical Formula

C₁₂H₂₄O₆

Average Molecular Weight

264.318

Monoisotopic Molecular Weight

264.157288493

IUPAC Name

1,4,7,10,13,16-hexaoxacyclooctadecane

Traditional Name

18-crown-6 ether

CAS Registry Number

Not Available

SMILES

C1COCCOCCOCCOCCOCCO1

InChI Identifier

InChI=1S/C12H24O6/c1-2-14-5-6-16-9-10-18-12-11-17-8-7-15-4-3-13-1/h1-12H2

InChI Key

XEZNGIUYQVAUSS-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

Substituents

Oxacycle
Organoheterocyclic compound
Dialkyl ether
Hydrocarbon derivative
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

saturated organic heteromonocyclic parent (CHEBI:32397 )
crown ether (CHEBI:32397 )

Ontology

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	-0.39	ALOGPS
logP	-0.28	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	55.38 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	66.26 m³·mol⁻¹	ChemAxon
Polarizability	28.72 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	157.352	30932474
DeepCCS	[M-H]-	153.351	30932474
DeepCCS	[M-2H]-	191.076	30932474
DeepCCS	[M+Na]+	166.739	30932474
AllCCS	[M+H]+	157.6	32859911
AllCCS	[M+H-H2O]+	153.9	32859911
AllCCS	[M+NH4]+	161.1	32859911
AllCCS	[M+Na]+	162.1	32859911
AllCCS	[M-H]-	159.4	32859911
AllCCS	[M+Na-2H]-	160.1	32859911
AllCCS	[M+HCOO]-	161.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,4,7,10,13,16-Hexaoxacyclooctadecane	C1COCCOCCOCCOCCOCCO1	2526.4	Standard polar	33892256
1,4,7,10,13,16-Hexaoxacyclooctadecane	C1COCCOCCOCCOCCOCCO1	1820.6	Standard non polar	33892256
1,4,7,10,13,16-Hexaoxacyclooctadecane	C1COCCOCCOCCOCCOCCO1	1909.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1,4,7,10,13,16-Hexaoxacyclooctadecane GC-MS (Non-derivatized) - 70eV, Positive	splash10-03di-0090000000-b3490921a8c4f3b91093	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,4,7,10,13,16-Hexaoxacyclooctadecane 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 - 1,4,7,10,13,16-Hexaoxacyclooctadecane 10V, Positive-QTOF	splash10-014i-0090000000-83031ab62cb77440ccd6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4,7,10,13,16-Hexaoxacyclooctadecane 20V, Positive-QTOF	splash10-014i-0090000000-83031ab62cb77440ccd6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4,7,10,13,16-Hexaoxacyclooctadecane 40V, Positive-QTOF	splash10-014i-0090000000-83031ab62cb77440ccd6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4,7,10,13,16-Hexaoxacyclooctadecane 10V, Negative-QTOF	splash10-03di-0090000000-b62f7646aa3bd07349c1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4,7,10,13,16-Hexaoxacyclooctadecane 20V, Negative-QTOF	splash10-03di-0090000000-b62f7646aa3bd07349c1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4,7,10,13,16-Hexaoxacyclooctadecane 40V, Negative-QTOF	splash10-03di-0090000000-03bfbbf3b711a266606c	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	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

26563

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

18-Crown-6

METLIN ID

Not Available

PubChem Compound

28557

PDB ID

Not Available

ChEBI ID

32397

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1157401

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 1,4,7,10,13,16-Hexaoxacyclooctadecane (HMDB0244804)

MOL for HMDB0244804 (1,4,7,10,13,16-Hexaoxacyclooctadecane)

3D MOL for HMDB0244804 (1,4,7,10,13,16-Hexaoxacyclooctadecane)

3D SDF for HMDB0244804 (1,4,7,10,13,16-Hexaoxacyclooctadecane)

3D-SDF for HMDB0244804 (1,4,7,10,13,16-Hexaoxacyclooctadecane)

PDB for HMDB0244804 (1,4,7,10,13,16-Hexaoxacyclooctadecane)

3D PDB for HMDB0244804 (1,4,7,10,13,16-Hexaoxacyclooctadecane)

SMILES for HMDB0244804 (1,4,7,10,13,16-Hexaoxacyclooctadecane)

INCHI for HMDB0244804 (1,4,7,10,13,16-Hexaoxacyclooctadecane)

Structure for HMDB0244804 (1,4,7,10,13,16-Hexaoxacyclooctadecane)

3D Structure for HMDB0244804 (1,4,7,10,13,16-Hexaoxacyclooctadecane)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra