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Showing metabocard for (±)-Limonene diepoxide (HMDB0303819)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 04:52:37 UTC
Update Date2021-09-24 04:52:38 UTC
HMDB IDHMDB0303819
Secondary Accession NumbersNone
Metabolite Identification
Common Name(±)-Limonene diepoxide
Description(±)-limonene diepoxide is a member of the class of compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms (±)-limonene diepoxide is slightly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). (±)-limonene diepoxide can be found in wild celery, which makes (±)-limonene diepoxide a potential biomarker for the consumption of this food product.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303819 ((±)-Limonene diepoxide)


  Mrv0541 02241223332D          

 12 14  0  0  0  0            999 V2000
    0.9432   -0.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2213    0.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4998   -0.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4998   -0.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2213   -1.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9432   -0.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5848   -1.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8633   -0.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1414    0.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1414    1.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8633    0.8070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8633   -0.5315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  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
  6 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
Download

3D MOL for HMDB0303819 ((±)-Limonene diepoxide)

HMDB0303819
     RDKit          3D
(±)-Limonene diepoxide
 28 30  0  0  0  0  0  0  0  0999 V2000
   -2.8490    1.4980   -0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0523    0.2710    0.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6487    0.3058    0.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3053    1.0371   -0.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6755    0.9374    0.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1672   -0.4560    0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1943   -0.5020   -1.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2938   -1.4107    1.0170 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1359   -1.3958    0.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1047   -1.0694    0.8906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4596   -0.8896   -0.7550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8150   -0.9055    0.5849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8653    1.4194    0.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3967    2.4323    0.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0034    1.6266   -1.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6748    0.9063    1.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0901    2.1183   -0.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3992    0.5462   -1.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5576    0.9757    1.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3158    1.7320   -0.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1315    0.3669   -1.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2168   -1.4743   -1.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1983   -0.4081   -0.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0902   -2.2581   -0.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8895   -1.8459    0.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0452   -1.1504    2.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7345   -1.6339   -1.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3231   -0.7732   -1.4617 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
  6  8  1  0
  8  9  1  0
  9 10  1  0
  2 11  1  0
 11 12  1  0
 12  2  1  0
 10  3  1  0
  9  6  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  7 21  1  0
  7 22  1  0
  7 23  1  0
  9 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
M  END
Download

3D SDF for HMDB0303819 ((±)-Limonene diepoxide)


  Mrv0541 02241223332D          

 12 14  0  0  0  0            999 V2000
    0.9432   -0.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2213    0.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4998   -0.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4998   -0.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2213   -1.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9432   -0.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5848   -1.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8633   -0.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1414    0.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1414    1.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8633    0.8070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8633   -0.5315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  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
  6 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303819

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(CO1)C1CCC2(C)OC2C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H16O2/c1-9-4-3-7(5-8(9)12-9)10(2)6-11-10/h7-8H,3-6H2,1-2H3

> <INCHI_KEY>
RBHIUNHSNSQJNG-UHFFFAOYSA-N

> <FORMULA>
C10H16O2

> <MOLECULAR_WEIGHT>
168.2328

> <EXACT_MASS>
168.115029756

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
18.92498921275503

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-methyl-4-(2-methyloxiran-2-yl)-7-oxabicyclo[4.1.0]heptane

> <ALOGPS_LOGP>
1.44

> <JCHEM_LOGP>
1.3883096049999997

> <ALOGPS_LOGS>
-1.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.912317269692281

> <JCHEM_POLAR_SURFACE_AREA>
25.06

> <JCHEM_REFRACTIVITY>
45.256

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.06e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2:8,9-diepoxy-p-menthane

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0303819 ((±)-Limonene diepoxide)

HMDB0303819
     RDKit          3D
(±)-Limonene diepoxide
 28 30  0  0  0  0  0  0  0  0999 V2000
   -2.8490    1.4980   -0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0523    0.2710    0.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6487    0.3058    0.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3053    1.0371   -0.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6755    0.9374    0.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1672   -0.4560    0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1943   -0.5020   -1.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2938   -1.4107    1.0170 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1359   -1.3958    0.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1047   -1.0694    0.8906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4596   -0.8896   -0.7550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8150   -0.9055    0.5849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8653    1.4194    0.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3967    2.4323    0.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0034    1.6266   -1.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6748    0.9063    1.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0901    2.1183   -0.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3992    0.5462   -1.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5576    0.9757    1.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3158    1.7320   -0.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1315    0.3669   -1.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2168   -1.4743   -1.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1983   -0.4081   -0.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0902   -2.2581   -0.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8895   -1.8459    0.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0452   -1.1504    2.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7345   -1.6339   -1.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3231   -0.7732   -1.4617 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
  6  8  1  0
  8  9  1  0
  9 10  1  0
  2 11  1  0
 11 12  1  0
 12  2  1  0
 10  3  1  0
  9  6  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  7 21  1  0
  7 22  1  0
  7 23  1  0
  9 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
M  END
Download

PDB for HMDB0303819 ((±)-Limonene diepoxide)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       1.761  -0.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.413   0.747   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.933  -0.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.933  -1.496   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.413  -2.244   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.761  -1.496   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.958  -2.244   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.478  -0.001   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.131   0.747   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.131   2.244   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -3.478   1.506   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       3.478  -0.992   0.000  0.00  0.00           O+0
CONECT    1    2    6   12                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    1    5    7   12                                             
CONECT    7    6                                                            
CONECT    8    9   11                                                       
CONECT    9    3    8   10   11                                             
CONECT   10    9                                                            
CONECT   11    8    9                                                       
CONECT   12    1    6                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   28    0
END
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3D PDB for HMDB0303819 ((±)-Limonene diepoxide)

COMPND    HMDB0303819
HETATM    1  C1  UNL     1      -2.849   1.498  -0.107  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.052   0.271   0.105  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.649   0.306   0.623  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.305   1.037  -0.256  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.676   0.937   0.385  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.167  -0.456   0.045  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.194  -0.502  -1.044  1.00  0.00           C  
HETATM    8  O1  UNL     1       2.294  -1.411   1.017  1.00  0.00           O  
HETATM    9  C8  UNL     1       1.136  -1.396   0.111  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.105  -1.069   0.891  1.00  0.00           C  
HETATM   11  C10 UNL     1      -2.460  -0.890  -0.755  1.00  0.00           C  
HETATM   12  O2  UNL     1      -2.815  -0.906   0.585  1.00  0.00           O  
HETATM   13  H1  UNL     1      -3.865   1.419   0.334  1.00  0.00           H  
HETATM   14  H2  UNL     1      -2.397   2.432   0.270  1.00  0.00           H  
HETATM   15  H3  UNL     1      -3.003   1.627  -1.215  1.00  0.00           H  
HETATM   16  H4  UNL     1      -0.675   0.906   1.589  1.00  0.00           H  
HETATM   17  H5  UNL     1       0.090   2.118  -0.358  1.00  0.00           H  
HETATM   18  H6  UNL     1       0.399   0.546  -1.260  1.00  0.00           H  
HETATM   19  H7  UNL     1       1.558   0.976   1.490  1.00  0.00           H  
HETATM   20  H8  UNL     1       2.316   1.732  -0.010  1.00  0.00           H  
HETATM   21  H9  UNL     1       3.131   0.367  -1.740  1.00  0.00           H  
HETATM   22  H10 UNL     1       3.217  -1.474  -1.580  1.00  0.00           H  
HETATM   23  H11 UNL     1       4.198  -0.408  -0.542  1.00  0.00           H  
HETATM   24  H12 UNL     1       1.090  -2.258  -0.582  1.00  0.00           H  
HETATM   25  H13 UNL     1      -0.889  -1.846   0.693  1.00  0.00           H  
HETATM   26  H14 UNL     1       0.045  -1.150   2.008  1.00  0.00           H  
HETATM   27  H15 UNL     1      -1.734  -1.634  -1.114  1.00  0.00           H  
HETATM   28  H16 UNL     1      -3.323  -0.773  -1.462  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3   11   12
CONECT    3    4   10   16
CONECT    4    5   17   18
CONECT    5    6   19   20
CONECT    6    7    8    9
CONECT    7   21   22   23
CONECT    8    9
CONECT    9   10   24
CONECT   10   25   26
CONECT   11   12   27   28
END
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SMILES for HMDB0303819 ((±)-Limonene diepoxide)

CC1(CO1)C1CCC2(C)OC2C1
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INCHI for HMDB0303819 ((±)-Limonene diepoxide)

InChI=1S/C10H16O2/c1-9-4-3-7(5-8(9)12-9)10(2)6-11-10/h7-8H,3-6H2,1-2H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC10H16O2
Average Molecular Weight168.2328
Monoisotopic Molecular Weight168.115029756
IUPAC Name1-methyl-4-(2-methyloxiran-2-yl)-7-oxabicyclo[4.1.0]heptane
Traditional Name1,2:8,9-diepoxy-p-menthane
CAS Registry NumberNot Available
SMILES
CC1(CO1)C1CCC2(C)OC2C1
InChI Identifier
InChI=1S/C10H16O2/c1-9-4-3-7(5-8(9)12-9)10(2)6-11-10/h7-8H,3-6H2,1-2H3
InChI KeyRBHIUNHSNSQJNG-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassOxepanes
Sub ClassNot Available
Direct ParentOxepanes
Alternative Parents
Substituents
  • Oxepane
  • Oxacycle
  • Ether
  • Oxirane
  • Dialkyl ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
DispositionNot Available
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
logP1.44ALOGPS
logP1.39ChemAxon
logS-1.9ALOGPS
pKa (Strongest Basic)-3.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area25.06 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity45.26 m³·mol⁻¹ChemAxon
Polarizability18.92 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+136.66132859911
AllCCS[M+H-H2O]+132.23932859911
AllCCS[M+Na]+141.97232859911
AllCCS[M+NH4]+140.78332859911
AllCCS[M-H]-142.71932859911
AllCCS[M+Na-2H]-143.30432859911
AllCCS[M+HCOO]-144.0332859911
DeepCCS[M+H]+138.86530932474
DeepCCS[M-H]-136.04530932474
DeepCCS[M-2H]-172.37930932474
DeepCCS[M+Na]+147.91730932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-Limonene diepoxide 10V, Positive-QTOFsplash10-014i-0900000000-6ccfeb0d364f34a35fe62019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-Limonene diepoxide 20V, Positive-QTOFsplash10-0uy0-0900000000-18005d5c3e4b302d6be32019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-Limonene diepoxide 40V, Positive-QTOFsplash10-0pc0-9000000000-e319d13e04f5ad3207de2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-Limonene diepoxide 10V, Negative-QTOFsplash10-014i-0900000000-39458f51368f8fb981612019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-Limonene diepoxide 20V, Negative-QTOFsplash10-014i-0900000000-9271930a6ee3d74199402019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-Limonene diepoxide 40V, Negative-QTOFsplash10-0a4i-9400000000-111b7cdf0e01a4e659fd2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-Limonene diepoxide 10V, Positive-QTOFsplash10-014i-0900000000-bccaa6b294a0a1cca7c72021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-Limonene diepoxide 20V, Positive-QTOFsplash10-0udi-3900000000-139322fd2ef41128c57f2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-Limonene diepoxide 40V, Positive-QTOFsplash10-0frx-9800000000-a9cb92051e9119bad2172021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-Limonene diepoxide 10V, Negative-QTOFsplash10-014i-0900000000-cb7592114e600c180aec2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-Limonene diepoxide 20V, Negative-QTOFsplash10-014i-0900000000-cb7592114e600c180aec2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-Limonene diepoxide 40V, Negative-QTOFsplash10-014i-1900000000-b480d15f64211e8fcc6e2021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
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 IDFDB021832
KNApSAcK IDNot Available
Chemspider ID202849
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound232703
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 ReferencesNot Available