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Showing metabocard for 1,4,8,11-Tetraoxacyclotetradecane (HMDB0244226)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 21:24:06 UTC
Update Date2021-09-26 22:51:50 UTC
HMDB IDHMDB0244226
Secondary Accession NumbersNone
Metabolite Identification
Common Name1,4,8,11-Tetraoxacyclotetradecane
Description1,4,8,11-Tetraoxacyclotetradecane 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 1,4,8,11-Tetraoxacyclotetradecane. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,4,8,11-tetraoxacyclotetradecane is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,4,8,11-Tetraoxacyclotetradecane 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0244226 (1,4,8,11-Tetraoxacyclotetradecane)


  Mrv1652309102123242D          

 14 14  0  0  0  0            999 V2000
    1.7862    0.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3263    1.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1364    1.3529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4064    0.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8664   -0.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1364   -0.8299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5963   -1.4535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2461   -1.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4360   -1.7654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1659   -0.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7060   -0.3622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4360    0.4174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9760    1.0410    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
  1 14  1  0  0  0  0
M  END
Download

3D MOL for HMDB0244226 (1,4,8,11-Tetraoxacyclotetradecane)

HMDB0244226
     RDKit          3D
1,4,8,11-Tetraoxacyclotetradecane
 34 34  0  0  0  0  0  0  0  0999 V2000
    3.0355    0.6459    0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1405    1.5969   -0.6404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3813    2.3990    0.2116 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1969    1.8281    0.5920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9891    2.2881   -0.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1197    1.9331    0.4324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9283    1.0187   -0.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2622   -0.2073   -0.6882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2213   -1.3013    0.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9505   -1.7757    0.5969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3841   -2.4380   -0.4689 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1322   -2.4143   -0.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6770   -1.1990   -0.6849 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4532   -0.6975    0.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0178    0.5371   -0.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    1.1044    1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8145    2.3152   -1.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5179    1.1302   -1.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1841    0.7294    0.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0241    2.1448    1.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9261    1.9780   -1.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9230    3.4162   -0.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6665    0.6740    0.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5838    1.5018   -0.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2772   -0.0279   -1.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9153   -0.5956   -1.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8827   -2.1605    0.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6131   -0.9219    1.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6588   -3.5226   -0.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6629   -2.0328   -1.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2827   -2.5769    0.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6322   -3.2231   -0.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9363   -0.7307    1.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3162   -1.4160    0.4595 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  1  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 11 29  1  0
 11 30  1  0
 12 31  1  0
 12 32  1  0
 14 33  1  0
 14 34  1  0
M  END
Download

3D SDF for HMDB0244226 (1,4,8,11-Tetraoxacyclotetradecane)


  Mrv1652309102123242D          

 14 14  0  0  0  0            999 V2000
    1.7862    0.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3263    1.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1364    1.3529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4064    0.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8664   -0.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1364   -0.8299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5963   -1.4535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2461   -1.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4360   -1.7654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1659   -0.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7060   -0.3622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4360    0.4174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9760    1.0410    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
  1 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244226

> <DATABASE_NAME>
hmdb

> <SMILES>
C1COCCOCCCOCCOC1

> <INCHI_IDENTIFIER>
InChI=1S/C10H20O4/c1-3-11-7-9-13-5-2-6-14-10-8-12-4-1/h1-10H2

> <INCHI_KEY>
PVDDBYSFGBWICV-UHFFFAOYSA-N

> <FORMULA>
C10H20O4

> <MOLECULAR_WEIGHT>
204.266

> <EXACT_MASS>
204.136159124

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
22.865920197093146

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,4,8,11-tetraoxacyclotetradecane

> <ALOGPS_LOGP>
0.29

> <JCHEM_LOGP>
-0.06798255533333325

> <ALOGPS_LOGS>
-1.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5372592017626787

> <JCHEM_POLAR_SURFACE_AREA>
36.92

> <JCHEM_REFRACTIVITY>
53.904800000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,4,8,11-tetraoxacyclotetradecane

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0244226 (1,4,8,11-Tetraoxacyclotetradecane)

HMDB0244226
     RDKit          3D
1,4,8,11-Tetraoxacyclotetradecane
 34 34  0  0  0  0  0  0  0  0999 V2000
    3.0355    0.6459    0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1405    1.5969   -0.6404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3813    2.3990    0.2116 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1969    1.8281    0.5920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9891    2.2881   -0.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1197    1.9331    0.4324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9283    1.0187   -0.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2622   -0.2073   -0.6882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2213   -1.3013    0.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9505   -1.7757    0.5969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3841   -2.4380   -0.4689 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1322   -2.4143   -0.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6770   -1.1990   -0.6849 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4532   -0.6975    0.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0178    0.5371   -0.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    1.1044    1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8145    2.3152   -1.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5179    1.1302   -1.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1841    0.7294    0.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0241    2.1448    1.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9261    1.9780   -1.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9230    3.4162   -0.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6665    0.6740    0.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5838    1.5018   -0.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2772   -0.0279   -1.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9153   -0.5956   -1.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8827   -2.1605    0.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6131   -0.9219    1.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6588   -3.5226   -0.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6629   -2.0328   -1.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2827   -2.5769    0.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6322   -3.2231   -0.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9363   -0.7307    1.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3162   -1.4160    0.4595 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  1  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 11 29  1  0
 11 30  1  0
 12 31  1  0
 12 32  1  0
 14 33  1  0
 14 34  1  0
M  END
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PDB for HMDB0244226 (1,4,8,11-Tetraoxacyclotetradecane)

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       3.334   1.652   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.342   2.816   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.855   2.525   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       6.359   1.070   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.351  -0.094   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       5.855  -1.549   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       4.846  -2.713   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.334  -2.422   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.326  -3.586   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.814  -3.295   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.310  -1.840   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.318  -0.676   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.814   0.779   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.822   1.943   0.000  0.00  0.00           C+0
CONECT    1    2   14                                                       
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    1                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END
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3D PDB for HMDB0244226 (1,4,8,11-Tetraoxacyclotetradecane)

COMPND    HMDB0244226
HETATM    1  C1  UNL     1       3.036   0.646   0.081  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.141   1.597  -0.640  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.381   2.399   0.212  1.00  0.00           O  
HETATM    4  C3  UNL     1       0.197   1.828   0.592  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.989   2.288  -0.239  1.00  0.00           C  
HETATM    6  O2  UNL     1      -2.120   1.933   0.432  1.00  0.00           O  
HETATM    7  C5  UNL     1      -2.928   1.019  -0.161  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.262  -0.207  -0.688  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.221  -1.301   0.353  1.00  0.00           C  
HETATM   10  O3  UNL     1      -0.950  -1.776   0.597  1.00  0.00           O  
HETATM   11  C8  UNL     1      -0.384  -2.438  -0.469  1.00  0.00           C  
HETATM   12  C9  UNL     1       1.132  -2.414  -0.252  1.00  0.00           C  
HETATM   13  O4  UNL     1       1.677  -1.199  -0.685  1.00  0.00           O  
HETATM   14  C10 UNL     1       2.453  -0.697   0.336  1.00  0.00           C  
HETATM   15  H1  UNL     1       4.018   0.537  -0.426  1.00  0.00           H  
HETATM   16  H2  UNL     1       3.270   1.104   1.085  1.00  0.00           H  
HETATM   17  H3  UNL     1       2.815   2.315  -1.196  1.00  0.00           H  
HETATM   18  H4  UNL     1       1.518   1.130  -1.429  1.00  0.00           H  
HETATM   19  H5  UNL     1       0.184   0.729   0.588  1.00  0.00           H  
HETATM   20  H6  UNL     1      -0.024   2.145   1.640  1.00  0.00           H  
HETATM   21  H7  UNL     1      -0.926   1.978  -1.283  1.00  0.00           H  
HETATM   22  H8  UNL     1      -0.923   3.416  -0.248  1.00  0.00           H  
HETATM   23  H9  UNL     1      -3.667   0.674   0.624  1.00  0.00           H  
HETATM   24  H10 UNL     1      -3.584   1.502  -0.943  1.00  0.00           H  
HETATM   25  H11 UNL     1      -1.277  -0.028  -1.159  1.00  0.00           H  
HETATM   26  H12 UNL     1      -2.915  -0.596  -1.526  1.00  0.00           H  
HETATM   27  H13 UNL     1      -2.883  -2.160   0.097  1.00  0.00           H  
HETATM   28  H14 UNL     1      -2.613  -0.922   1.339  1.00  0.00           H  
HETATM   29  H15 UNL     1      -0.659  -3.523  -0.488  1.00  0.00           H  
HETATM   30  H16 UNL     1      -0.663  -2.033  -1.451  1.00  0.00           H  
HETATM   31  H17 UNL     1       1.283  -2.577   0.837  1.00  0.00           H  
HETATM   32  H18 UNL     1       1.632  -3.223  -0.810  1.00  0.00           H  
HETATM   33  H19 UNL     1       1.936  -0.731   1.335  1.00  0.00           H  
HETATM   34  H20 UNL     1       3.316  -1.416   0.460  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3   17   18
CONECT    3    4
CONECT    4    5   19   20
CONECT    5    6   21   22
CONECT    6    7
CONECT    7    8   23   24
CONECT    8    9   25   26
CONECT    9   10   27   28
CONECT   10   11
CONECT   11   12   29   30
CONECT   12   13   31   32
CONECT   13   14
CONECT   14   33   34
END
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SMILES for HMDB0244226 (1,4,8,11-Tetraoxacyclotetradecane)

C1COCCOCCCOCCOC1
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INCHI for HMDB0244226 (1,4,8,11-Tetraoxacyclotetradecane)

InChI=1S/C10H20O4/c1-3-11-7-9-13-5-2-6-14-10-8-12-4-1/h1-10H2
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View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC10H20O4
Average Molecular Weight204.266
Monoisotopic Molecular Weight204.136159124
IUPAC Name1,4,8,11-tetraoxacyclotetradecane
Traditional Name1,4,8,11-tetraoxacyclotetradecane
CAS Registry NumberNot Available
SMILES
C1COCCOCCCOCCOC1
InChI Identifier
InChI=1S/C10H20O4/c1-3-11-7-9-13-5-2-6-14-10-8-12-4-1/h1-10H2
InChI KeyPVDDBYSFGBWICV-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.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassEthers
Direct ParentDialkyl ethers
Alternative Parents
Substituents
  • Oxacycle
  • Organoheterocyclic compound
  • Dialkyl ether
  • Hydrocarbon derivative
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP0.29ALOGPS
logP-0.068ChemAxon
logS-1.3ALOGPS
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area36.92 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity53.9 m³·mol⁻¹ChemAxon
Polarizability22.87 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+150.13730932474
DeepCCS[M-H]-147.06930932474
DeepCCS[M-2H]-183.87630932474
DeepCCS[M+Na]+159.42730932474
AllCCS[M+H]+143.432859911
AllCCS[M+H-H2O]+139.232859911
AllCCS[M+NH4]+147.332859911
AllCCS[M+Na]+148.532859911
AllCCS[M-H]-146.532859911
AllCCS[M+Na-2H]-147.532859911
AllCCS[M+HCOO]-148.832859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.2.75 minutes32390414
Predicted by Siyang on May 30, 20229.7041 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.25 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1897.6 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid238.3 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid142.6 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid150.9 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid80.2 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid305.5 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid518.1 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)106.7 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid887.9 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid318.9 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid924.8 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid321.5 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid241.1 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate320.4 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA277.4 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water101.2 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1,4,8,11-TetraoxacyclotetradecaneC1COCCOCCCOCCOC12067.6Standard polar33892256
1,4,8,11-TetraoxacyclotetradecaneC1COCCOCCCOCCOC11484.4Standard non polar33892256
1,4,8,11-TetraoxacyclotetradecaneC1COCCOCCCOCCOC11549.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1,4,8,11-Tetraoxacyclotetradecane GC-MS (Non-derivatized) - 70eV, Positivesplash10-0udi-0090000000-515f4c53399397c4e7612021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,4,8,11-Tetraoxacyclotetradecane GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4,8,11-Tetraoxacyclotetradecane 10V, Negative-QTOFsplash10-0udi-0090000000-7f4ca557e51b39a016f22021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4,8,11-Tetraoxacyclotetradecane 20V, Negative-QTOFsplash10-0udi-0090000000-7f4ca557e51b39a016f22021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4,8,11-Tetraoxacyclotetradecane 40V, Negative-QTOFsplash10-0udi-0090000000-ef876f054040d40d012f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4,8,11-Tetraoxacyclotetradecane 10V, Positive-QTOFsplash10-0a4i-0090000000-c554b8a7bfe3fa84be782021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4,8,11-Tetraoxacyclotetradecane 20V, Positive-QTOFsplash10-0a4i-0090000000-c554b8a7bfe3fa84be782021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4,8,11-Tetraoxacyclotetradecane 40V, Positive-QTOFsplash10-0a4i-0090000000-4c4317f55a1dce527dd62021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID10496197
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound13615995
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]