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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:48:56 UTC

Update Date

2022-03-07 02:53:57 UTC

HMDB ID

HMDB0034040

Secondary Accession Numbers

HMDB34040

Metabolite Identification

Common Name

2,4,6-Triethyl-1,3,5-trioxane

Description

2,4,6-Triethyl-1,3,5-trioxane belongs to the class of organic compounds known as trioxanes. Trioxanes are compounds containing a six-member aliphatic saturated heterocycle made up of three oxygen atoms and three carbon atoms. Based on a literature review very few articles have been published on 2,4,6-Triethyl-1,3,5-trioxane.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0034040
     RDKit          3D
2,4,6-Triethyl-1,3,5-trioxane
 30 30  0  0  0  0  0  0  0  0999 V2000
   -1.6282   -2.1204   -1.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2745   -2.3195    0.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4342   -1.1355    0.8928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0845    0.0424    0.7768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5735    0.9732   -0.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9807    2.3878    0.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4938    2.5164    0.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7699    0.9693   -0.2698 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4169    0.0192    0.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8951   -0.0303    0.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3079   -0.3245   -1.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7871   -1.1984    0.2242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0921   -3.0418   -1.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6893   -1.9040   -1.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2956   -1.2327   -1.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6843   -3.2557    0.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1837   -2.4579    0.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2172   -1.3433    1.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0679    0.8299   -1.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6101    3.1295   -0.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6077    2.6310    1.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8954    2.7467   -0.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9854    1.6495    0.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7330    3.3968    0.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2455    0.2410    1.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3673    0.9193    0.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3019   -0.8266    0.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5224    0.5941   -1.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2958   -0.8705   -1.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6213   -0.9848   -1.6940 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
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12  3  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  7 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
 11 30  1  0
M  END

HMDB0034040
     RDKit          3D
2,4,6-Triethyl-1,3,5-trioxane
 30 30  0  0  0  0  0  0  0  0999 V2000
   -1.6282   -2.1204   -1.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2745   -2.3195    0.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4342   -1.1355    0.8928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0845    0.0424    0.7768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5735    0.9732   -0.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9807    2.3878    0.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4938    2.5164    0.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7699    0.9693   -0.2698 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4169    0.0192    0.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8951   -0.0303    0.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3079   -0.3245   -1.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7871   -1.1984    0.2242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0921   -3.0418   -1.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6893   -1.9040   -1.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2956   -1.2327   -1.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6843   -3.2557    0.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1837   -2.4579    0.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2172   -1.3433    1.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0679    0.8299   -1.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6101    3.1295   -0.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6077    2.6310    1.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8954    2.7467   -0.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9854    1.6495    0.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7330    3.3968    0.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2455    0.2410    1.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3673    0.9193    0.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3019   -0.8266    0.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5224    0.5941   -1.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2958   -0.8705   -1.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6213   -0.9848   -1.6940 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
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12  3  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  7 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
 11 30  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    6                                                            
CONECT    4    1    7                                                       
CONECT    5    2    8                                                       
CONECT    6    3    9                                                       
CONECT    7    4   10   11                                                  
CONECT    8    5   10   12                                                  
CONECT    9    6   11   12                                                  
CONECT   10    7    8                                                       
CONECT   11    7    9                                                       
CONECT   12    8    9                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

COMPND    HMDB0034040
HETATM    1  C1  UNL     1      -1.628  -2.120  -1.067  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.274  -2.320   0.405  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.434  -1.135   0.893  1.00  0.00           C  
HETATM    4  O1  UNL     1      -1.085   0.042   0.777  1.00  0.00           O  
HETATM    5  C4  UNL     1      -0.573   0.973  -0.079  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.981   2.388   0.357  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.494   2.516   0.364  1.00  0.00           C  
HETATM    8  O2  UNL     1       0.770   0.969  -0.270  1.00  0.00           O  
HETATM    9  C7  UNL     1       1.417   0.019   0.475  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.895  -0.030   0.261  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.308  -0.325  -1.141  1.00  0.00           C  
HETATM   12  O3  UNL     1       0.787  -1.198   0.224  1.00  0.00           O  
HETATM   13  H1  UNL     1      -2.092  -3.042  -1.438  1.00  0.00           H  
HETATM   14  H2  UNL     1      -0.689  -1.904  -1.617  1.00  0.00           H  
HETATM   15  H3  UNL     1      -2.296  -1.233  -1.159  1.00  0.00           H  
HETATM   16  H4  UNL     1      -0.684  -3.256   0.448  1.00  0.00           H  
HETATM   17  H5  UNL     1      -2.184  -2.458   0.995  1.00  0.00           H  
HETATM   18  H6  UNL     1      -0.217  -1.343   1.965  1.00  0.00           H  
HETATM   19  H7  UNL     1      -1.068   0.830  -1.073  1.00  0.00           H  
HETATM   20  H8  UNL     1      -0.610   3.130  -0.381  1.00  0.00           H  
HETATM   21  H9  UNL     1      -0.608   2.631   1.360  1.00  0.00           H  
HETATM   22  H10 UNL     1      -2.895   2.747  -0.651  1.00  0.00           H  
HETATM   23  H11 UNL     1      -2.985   1.650   0.821  1.00  0.00           H  
HETATM   24  H12 UNL     1      -2.733   3.397   0.997  1.00  0.00           H  
HETATM   25  H13 UNL     1       1.245   0.241   1.554  1.00  0.00           H  
HETATM   26  H14 UNL     1       3.367   0.919   0.581  1.00  0.00           H  
HETATM   27  H15 UNL     1       3.302  -0.827   0.936  1.00  0.00           H  
HETATM   28  H16 UNL     1       3.522   0.594  -1.744  1.00  0.00           H  
HETATM   29  H17 UNL     1       4.296  -0.871  -1.098  1.00  0.00           H  
HETATM   30  H18 UNL     1       2.621  -0.985  -1.694  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3   16   17
CONECT    3    4   12   18
CONECT    4    5
CONECT    5    6    8   19
CONECT    6    7   20   21
CONECT    7   22   23   24
CONECT    8    9
CONECT    9   10   12   25
CONECT   10   11   26   27
CONECT   11   28   29   30
END

HMDB0034040
     RDKit          3D
2,4,6-Triethyl-1,3,5-trioxane
 30 30  0  0  0  0  0  0  0  0999 V2000
   -1.6282   -2.1204   -1.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2745   -2.3195    0.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4342   -1.1355    0.8928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0845    0.0424    0.7768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5735    0.9732   -0.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9807    2.3878    0.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4938    2.5164    0.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7699    0.9693   -0.2698 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4169    0.0192    0.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8951   -0.0303    0.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3079   -0.3245   -1.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7871   -1.1984    0.2242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0921   -3.0418   -1.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6893   -1.9040   -1.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2956   -1.2327   -1.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6843   -3.2557    0.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1837   -2.4579    0.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2172   -1.3433    1.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0679    0.8299   -1.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6101    3.1295   -0.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6077    2.6310    1.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8954    2.7467   -0.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9854    1.6495    0.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7330    3.3968    0.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2455    0.2410    1.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3673    0.9193    0.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3019   -0.8266    0.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5224    0.5941   -1.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2958   -0.8705   -1.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6213   -0.9848   -1.6940 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
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12  3  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  7 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
 11 30  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2,4,6-Triethyl-S-trioxane	HMDB
Parapropanal	HMDB
Parapropionaldehyde	HMDB
Propionaldehyde trimer	HMDB

Chemical Formula

C₉H₁₈O₃

Average Molecular Weight

174.2374

Monoisotopic Molecular Weight

174.125594442

IUPAC Name

2,4,6-triethyl-1,3,5-trioxane

Traditional Name

2,4,6-triethyl-1,3,5-trioxane

CAS Registry Number

2396-42-1

SMILES

CCC1OC(CC)OC(CC)O1

InChI Identifier

InChI=1S/C9H18O3/c1-4-7-10-8(5-2)12-9(6-3)11-7/h7-9H,4-6H2,1-3H3

InChI Key

GYBGKXFOKOSPLS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as trioxanes. Trioxanes are compounds containing a six-member aliphatic saturated heterocycle made up of three oxygen atoms and three carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Trioxanes

Sub Class

Not Available

Direct Parent

Trioxanes

Alternative Parents

Substituents

1,3,5-trioxane
Oxacycle
Acetal
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0034040)
Cytoplasm (HMDB: HMDB0034040)

Source

Exogenous

Exogenous (HMDB: HMDB0034040)

Food

Food (HMDB: HMDB0034040)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0034040)

Physical Properties

State

Liquid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	-20 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	824.1 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	12.1 g/L	ALOGPS
logP	1.66	ALOGPS
logP	2.79	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	27.69 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	45.49 m³·mol⁻¹	ChemAxon
Polarizability	20.15 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	141.044	31661259
DarkChem	[M-H]-	137.241	31661259
DeepCCS	[M+H]+	144.751	30932474
DeepCCS	[M-H]-	141.754	30932474
DeepCCS	[M-2H]-	178.632	30932474
DeepCCS	[M+Na]+	153.906	30932474
AllCCS	[M+H]+	140.9	32859911
AllCCS	[M+H-H2O]+	136.7	32859911
AllCCS	[M+NH4]+	144.8	32859911
AllCCS	[M+Na]+	145.9	32859911
AllCCS	[M-H]-	140.4	32859911
AllCCS	[M+Na-2H]-	141.9	32859911
AllCCS	[M+HCOO]-	143.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,4,6-Triethyl-1,3,5-trioxane	CCC1OC(CC)OC(CC)O1	1199.8	Standard polar	33892256
2,4,6-Triethyl-1,3,5-trioxane	CCC1OC(CC)OC(CC)O1	1028.0	Standard non polar	33892256
2,4,6-Triethyl-1,3,5-trioxane	CCC1OC(CC)OC(CC)O1	1034.7	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 - 2,4,6-Triethyl-1,3,5-trioxane GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-9300000000-91a390ea676cf884f1c7	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,4,6-Triethyl-1,3,5-trioxane 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 - 2,4,6-Triethyl-1,3,5-trioxane 10V, Positive-QTOF	splash10-004i-7900000000-a743c79604c9add36989	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,6-Triethyl-1,3,5-trioxane 20V, Positive-QTOF	splash10-0a4i-9100000000-0387c066b061f728a87a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,6-Triethyl-1,3,5-trioxane 40V, Positive-QTOF	splash10-0006-9000000000-0391d6ce4da20ea631ee	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,6-Triethyl-1,3,5-trioxane 10V, Negative-QTOF	splash10-00di-1900000000-900cc7983b1bca645162	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,6-Triethyl-1,3,5-trioxane 20V, Negative-QTOF	splash10-0603-7900000000-0ed0ce6640360f23b160	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,6-Triethyl-1,3,5-trioxane 40V, Negative-QTOF	splash10-052g-9100000000-c7fb1ba4c4cc1881e69b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,6-Triethyl-1,3,5-trioxane 10V, Negative-QTOF	splash10-00di-1900000000-291d7c7626677948cd55	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,6-Triethyl-1,3,5-trioxane 20V, Negative-QTOF	splash10-00di-9300000000-817096e465eb812267d4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,6-Triethyl-1,3,5-trioxane 40V, Negative-QTOF	splash10-00di-9400000000-de505a2ba991d65c9dd6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,6-Triethyl-1,3,5-trioxane 10V, Positive-QTOF	splash10-0a6r-9400000000-47a39c2a38c4239ad876	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,6-Triethyl-1,3,5-trioxane 20V, Positive-QTOF	splash10-054o-9200000000-2f7e9e55d8f303a61e4c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,6-Triethyl-1,3,5-trioxane 40V, Positive-QTOF	splash10-0006-9100000000-cc2d393577d599de110a	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB012282

KNApSAcK ID

Not Available

Chemspider ID

86360

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

95669

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1840011

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 2,4,6-Triethyl-1,3,5-trioxane (HMDB0034040)

MOL for HMDB0034040 (2,4,6-Triethyl-1,3,5-trioxane)

3D MOL for HMDB0034040 (2,4,6-Triethyl-1,3,5-trioxane)

3D SDF for HMDB0034040 (2,4,6-Triethyl-1,3,5-trioxane)

3D-SDF for HMDB0034040 (2,4,6-Triethyl-1,3,5-trioxane)

PDB for HMDB0034040 (2,4,6-Triethyl-1,3,5-trioxane)

3D PDB for HMDB0034040 (2,4,6-Triethyl-1,3,5-trioxane)

SMILES for HMDB0034040 (2,4,6-Triethyl-1,3,5-trioxane)

INCHI for HMDB0034040 (2,4,6-Triethyl-1,3,5-trioxane)

Structure for HMDB0034040 (2,4,6-Triethyl-1,3,5-trioxane)

3D Structure for HMDB0034040 (2,4,6-Triethyl-1,3,5-trioxane)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra