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Showing metabocard for 6-Ethyl-1-methyl-2,7,8-trioxabicyclo[3.2.1]octane (HMDB0030303)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:36:00 UTC
Update Date2022-03-07 02:52:30 UTC
HMDB IDHMDB0030303
Secondary Accession Numbers
  • HMDB30303
Metabolite Identification
Common Name6-Ethyl-1-methyl-2,7,8-trioxabicyclo[3.2.1]octane
Description6-Ethyl-1-methyl-2,7,8-trioxabicyclo[3.2.1]octane belongs to the class of organic compounds known as 1,3-dioxepanes. These are dioxepanes with the two ring oxygen atoms at position 1 and 3, respectively. Based on a literature review very few articles have been published on 6-Ethyl-1-methyl-2,7,8-trioxabicyclo[3.2.1]octane.
Structure
Data?1563861966
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0030303 (6-Ethyl-1-methyl-2,7,8-trioxabicyclo[3.2.1]octane)


  Mrv0541 05061305082D          

 11 12  0  0  0  0            999 V2000
    1.1928   -2.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0569   -0.3464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3576   -1.8128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9893   -0.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1275   -1.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7400   -1.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0605   -0.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6396   -0.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6113   -0.9304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1197   -1.6427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4999   -0.1173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  2  1  0  0  0  0
  9  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
M  END
Download

3D MOL for HMDB0030303 (6-Ethyl-1-methyl-2,7,8-trioxabicyclo[3.2.1]octane)

HMDB0030303
     RDKit          3D
6-Ethyl-1-methyl-2,7,8-trioxabicyclo[3.2.1]octane
 25 26  0  0  0  0  0  0  0  0999 V2000
    3.0415   -0.5928   -0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7847   -0.8771    0.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5386   -0.8354   -0.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5948   -1.1134    0.5552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6248   -0.3280    0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8172   -1.2244   -0.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9245    0.7592    0.8603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3105    1.9407    0.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1626    1.6451    0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1845    0.4617   -0.8320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1681    0.1999   -1.1760 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8821   -0.1815   -1.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6923    0.1131    0.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6402   -1.5237   -0.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8222   -1.9113    1.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6873   -0.2009    1.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5700   -1.5984   -1.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8360   -1.5598   -1.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7668   -0.7623    0.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7062   -2.1753    0.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3254    2.6766    1.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8402    2.3630   -0.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6495    1.4911    1.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5302    2.5586   -0.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7287    0.6752   -1.7739 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
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10  3  1  0
 11  5  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  6 18  1  0
  6 19  1  0
  6 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
  9 24  1  0
 10 25  1  0
M  END
Download

3D SDF for HMDB0030303 (6-Ethyl-1-methyl-2,7,8-trioxabicyclo[3.2.1]octane)


  Mrv0541 05061305082D          

 11 12  0  0  0  0            999 V2000
    1.1928   -2.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0569   -0.3464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3576   -1.8128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9893   -0.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1275   -1.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7400   -1.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0605   -0.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6396   -0.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6113   -0.9304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1197   -1.6427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4999   -0.1173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  2  1  0  0  0  0
  9  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030303

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC1OC2(C)OC1CCO2

> <INCHI_IDENTIFIER>
InChI=1S/C8H14O3/c1-3-6-7-4-5-9-8(2,10-6)11-7/h6-7H,3-5H2,1-2H3

> <INCHI_KEY>
CWTQYXSFDFSPQG-UHFFFAOYSA-N

> <FORMULA>
C8H14O3

> <MOLECULAR_WEIGHT>
158.195

> <EXACT_MASS>
158.094294314

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
16.74901949240647

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-ethyl-1-methyl-2,7,8-trioxabicyclo[3.2.1]octane

> <ALOGPS_LOGP>
1.19

> <JCHEM_LOGP>
1.7098672069999996

> <ALOGPS_LOGS>
-0.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.03593390962041

> <JCHEM_POLAR_SURFACE_AREA>
27.69

> <JCHEM_REFRACTIVITY>
39.72880000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.67e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-ethyl-1-methyl-2,7,8-trioxabicyclo[3.2.1]octane

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0030303 (6-Ethyl-1-methyl-2,7,8-trioxabicyclo[3.2.1]octane)

HMDB0030303
     RDKit          3D
6-Ethyl-1-methyl-2,7,8-trioxabicyclo[3.2.1]octane
 25 26  0  0  0  0  0  0  0  0999 V2000
    3.0415   -0.5928   -0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7847   -0.8771    0.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5386   -0.8354   -0.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5948   -1.1134    0.5552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6248   -0.3280    0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8172   -1.2244   -0.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9245    0.7592    0.8603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3105    1.9407    0.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1626    1.6451    0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1845    0.4617   -0.8320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1681    0.1999   -1.1760 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8821   -0.1815   -1.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6923    0.1131    0.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6402   -1.5237   -0.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8222   -1.9113    1.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6873   -0.2009    1.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5700   -1.5984   -1.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8360   -1.5598   -1.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7668   -0.7623    0.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7062   -2.1753    0.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3254    2.6766    1.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8402    2.3630   -0.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6495    1.4911    1.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5302    2.5586   -0.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7287    0.6752   -1.7739 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
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10  3  1  0
 11  5  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  6 18  1  0
  6 19  1  0
  6 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
  9 24  1  0
 10 25  1  0
M  END
Download

PDB for HMDB0030303 (6-Ethyl-1-methyl-2,7,8-trioxabicyclo[3.2.1]octane)

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       2.227  -4.893   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.106  -0.647   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.534  -3.384   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.713  -1.011   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.971  -2.537   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.381  -2.363   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.980  -1.040   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.194  -1.737   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.008  -1.737   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       0.223  -3.066   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       0.933  -0.219   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    8                                                            
CONECT    3    1    6                                                       
CONECT    4    5    7                                                       
CONECT    5    4    9                                                       
CONECT    6    3    7   10                                                  
CONECT    7    4    6   11                                                  
CONECT    8    2    9   10   11                                             
CONECT    9    5    8                                                       
CONECT   10    6    8                                                       
CONECT   11    7    8                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   24    0
END
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3D PDB for HMDB0030303 (6-Ethyl-1-methyl-2,7,8-trioxabicyclo[3.2.1]octane)

COMPND    HMDB0030303
HETATM    1  C1  UNL     1       3.041  -0.593  -0.122  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.785  -0.877   0.602  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.539  -0.835  -0.204  1.00  0.00           C  
HETATM    4  O1  UNL     1      -0.595  -1.113   0.555  1.00  0.00           O  
HETATM    5  C4  UNL     1      -1.625  -0.328   0.039  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.817  -1.224  -0.160  1.00  0.00           C  
HETATM    7  O2  UNL     1      -1.924   0.759   0.860  1.00  0.00           O  
HETATM    8  C6  UNL     1      -1.310   1.941   0.391  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.163   1.645   0.072  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.185   0.462  -0.832  1.00  0.00           C  
HETATM   11  O3  UNL     1      -1.168   0.200  -1.176  1.00  0.00           O  
HETATM   12  H1  UNL     1       2.882  -0.182  -1.160  1.00  0.00           H  
HETATM   13  H2  UNL     1       3.692   0.113   0.467  1.00  0.00           H  
HETATM   14  H3  UNL     1       3.640  -1.524  -0.214  1.00  0.00           H  
HETATM   15  H4  UNL     1       1.822  -1.911   1.062  1.00  0.00           H  
HETATM   16  H5  UNL     1       1.687  -0.201   1.476  1.00  0.00           H  
HETATM   17  H6  UNL     1       0.570  -1.598  -1.030  1.00  0.00           H  
HETATM   18  H7  UNL     1      -2.836  -1.560  -1.232  1.00  0.00           H  
HETATM   19  H8  UNL     1      -3.767  -0.762   0.122  1.00  0.00           H  
HETATM   20  H9  UNL     1      -2.706  -2.175   0.432  1.00  0.00           H  
HETATM   21  H10 UNL     1      -1.325   2.677   1.228  1.00  0.00           H  
HETATM   22  H11 UNL     1      -1.840   2.363  -0.470  1.00  0.00           H  
HETATM   23  H12 UNL     1       0.649   1.491   1.043  1.00  0.00           H  
HETATM   24  H13 UNL     1       0.530   2.559  -0.458  1.00  0.00           H  
HETATM   25  H14 UNL     1       0.729   0.675  -1.774  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   15   16
CONECT    3    4   10   17
CONECT    4    5
CONECT    5    6    7   11
CONECT    6   18   19   20
CONECT    7    8
CONECT    8    9   21   22
CONECT    9   10   23   24
CONECT   10   11   25
END
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SMILES for HMDB0030303 (6-Ethyl-1-methyl-2,7,8-trioxabicyclo[3.2.1]octane)

CCC1OC2(C)OC1CCO2
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INCHI for HMDB0030303 (6-Ethyl-1-methyl-2,7,8-trioxabicyclo[3.2.1]octane)

InChI=1S/C8H14O3/c1-3-6-7-4-5-9-8(2,10-6)11-7/h6-7H,3-5H2,1-2H3
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View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC8H14O3
Average Molecular Weight158.195
Monoisotopic Molecular Weight158.094294314
IUPAC Name6-ethyl-1-methyl-2,7,8-trioxabicyclo[3.2.1]octane
Traditional Name6-ethyl-1-methyl-2,7,8-trioxabicyclo[3.2.1]octane
CAS Registry NumberNot Available
SMILES
CCC1OC2(C)OC1CCO2
InChI Identifier
InChI=1S/C8H14O3/c1-3-6-7-4-5-9-8(2,10-6)11-7/h6-7H,3-5H2,1-2H3
InChI KeyCWTQYXSFDFSPQG-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 1,3-dioxepanes. These are dioxepanes with the two ring oxygen atoms at position 1 and 3, respectively.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDioxepanes
Sub Class1,3-dioxepanes
Direct Parent1,3-dioxepanes
Alternative Parents
Substituents
  • Ortho ester
  • Carboxylic acid orthoester
  • 1,3-dioxepane
  • Meta-dioxane
  • Meta-dioxolane
  • Orthocarboxylic acid derivative
  • Oxacycle
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
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
Water Solubility36.7 g/LALOGPS
logP1.19ALOGPS
logP1.71ChemAxon
logS-0.63ALOGPS
pKa (Strongest Basic)-4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area27.69 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity39.73 m³·mol⁻¹ChemAxon
Polarizability16.75 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+134.52431661259
DarkChem[M-H]-131.22731661259
DeepCCS[M+H]+134.50830932474
DeepCCS[M-H]-131.15130932474
DeepCCS[M-2H]-168.29630932474
DeepCCS[M+Na]+143.33430932474
AllCCS[M+H]+134.632859911
AllCCS[M+H-H2O]+130.132859911
AllCCS[M+NH4]+138.932859911
AllCCS[M+Na]+140.132859911
AllCCS[M-H]-135.732859911
AllCCS[M+Na-2H]-136.932859911
AllCCS[M+HCOO]-138.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
6-Ethyl-1-methyl-2,7,8-trioxabicyclo[3.2.1]octaneCCC1OC2(C)OC1CCO21305.8Standard polar33892256
6-Ethyl-1-methyl-2,7,8-trioxabicyclo[3.2.1]octaneCCC1OC2(C)OC1CCO21054.1Standard non polar33892256
6-Ethyl-1-methyl-2,7,8-trioxabicyclo[3.2.1]octaneCCC1OC2(C)OC1CCO21070.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 6-Ethyl-1-methyl-2,7,8-trioxabicyclo[3.2.1]octane GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-9600000000-39450b6ecc35c6c93d312017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6-Ethyl-1-methyl-2,7,8-trioxabicyclo[3.2.1]octane 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 - 6-Ethyl-1-methyl-2,7,8-trioxabicyclo[3.2.1]octane 10V, Positive-QTOFsplash10-0a4i-4900000000-e7c8f94bc697eaad00ac2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Ethyl-1-methyl-2,7,8-trioxabicyclo[3.2.1]octane 20V, Positive-QTOFsplash10-0a4i-4900000000-57c9b6f56b0c83138dfc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Ethyl-1-methyl-2,7,8-trioxabicyclo[3.2.1]octane 40V, Positive-QTOFsplash10-0006-9000000000-ca86383bc352110bbd7e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Ethyl-1-methyl-2,7,8-trioxabicyclo[3.2.1]octane 10V, Negative-QTOFsplash10-0a4i-0900000000-743d89c3dce9799498882016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Ethyl-1-methyl-2,7,8-trioxabicyclo[3.2.1]octane 20V, Negative-QTOFsplash10-0a4i-0900000000-d0212e9c1f98b77d23e62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Ethyl-1-methyl-2,7,8-trioxabicyclo[3.2.1]octane 40V, Negative-QTOFsplash10-01q9-9300000000-a239a305c50b31c855722016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Ethyl-1-methyl-2,7,8-trioxabicyclo[3.2.1]octane 10V, Negative-QTOFsplash10-0a4i-0900000000-1c113e88f243ce58cf932021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Ethyl-1-methyl-2,7,8-trioxabicyclo[3.2.1]octane 20V, Negative-QTOFsplash10-0a4i-9700000000-486d45f7762a15d304252021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Ethyl-1-methyl-2,7,8-trioxabicyclo[3.2.1]octane 40V, Negative-QTOFsplash10-0a4l-9500000000-fc314996db718a1f67bb2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Ethyl-1-methyl-2,7,8-trioxabicyclo[3.2.1]octane 10V, Positive-QTOFsplash10-0a4i-2900000000-409906365960fc8af22c2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Ethyl-1-methyl-2,7,8-trioxabicyclo[3.2.1]octane 20V, Positive-QTOFsplash10-0a4i-1900000000-cd60a6c93e9d819eef992021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Ethyl-1-methyl-2,7,8-trioxabicyclo[3.2.1]octane 40V, Positive-QTOFsplash10-0cdl-9800000000-1179546db8b2b1998df22021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB002140
KNApSAcK IDNot Available
Chemspider ID35013177
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound101409684
PDB IDNot Available
ChEBI ID173669
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. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .