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Showing metabocard for 1,2-Epoxy-p-menth-8-ene (HMDB0035158)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 20:06:17 UTC
Update Date2022-03-07 02:54:23 UTC
HMDB IDHMDB0035158
Secondary Accession Numbers
  • HMDB35158
Metabolite Identification
Common Name1,2-Epoxy-p-menth-8-ene
Description1,2-Epoxy-p-menth-8-ene, also known as 1,2-epoxylimonene or limonene 1,2-oxide, 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. 1,2-Epoxy-p-menth-8-ene is a green tasting compound. 1,2-Epoxy-p-menth-8-ene has been detected, but not quantified in, a few different foods, such as celery stalks (Apium graveolens var. dulce), lemons (Citrus limon), and wild celeries (Apium graveolens). This could make 1,2-epoxy-p-menth-8-ene a potential biomarker for the consumption of these foods. 1,2-Epoxy-p-menth-8-ene is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on 1,2-Epoxy-p-menth-8-ene.
Structure
Data?1563862675
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0035158 (1,2-Epoxy-p-menth-8-ene)


  Mrv1652311151710102D          

 11 12  0  0  0  0            999 V2000
    0.7178   -1.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0214   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7339   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0214   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7339   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7339    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0214    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0214    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7339    1.3687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6964    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6964   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  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
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 11  1  0  0  0  0
M  END
Download

3D MOL for HMDB0035158 (1,2-Epoxy-p-menth-8-ene)

HMDB0035158
     RDKit          3D
1,2-Epoxy-p-menth-8-ene
 27 28  0  0  0  0  0  0  0  0999 V2000
   -2.1323    1.1202   -0.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7985    0.1212    0.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7933   -0.9893    0.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4752    0.0696    0.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3521    1.2590    0.6304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2798    1.2967   -0.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8504   -0.0422   -0.8295 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7378   -0.5376    0.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7017   -0.9100   -1.8042 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5740   -0.8678   -1.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1713   -1.2218    0.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1355    1.1005   -1.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4600    1.9394   -0.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8150   -0.6257    0.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6233   -1.8090   -0.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6529   -1.2978    1.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6759   -0.2044    1.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2266    2.1929    0.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9848    1.3299    1.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8352    1.7665   -1.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1332    1.9682   -0.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7506   -0.0804    0.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8864   -1.6227    0.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4334   -0.1275    1.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2492   -0.3366   -1.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9567   -1.4913    0.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6098   -2.0003    0.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11  4  1  0
 10  7  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  8 22  1  0
  8 23  1  0
  8 24  1  0
 10 25  1  0
 11 26  1  0
 11 27  1  0
M  END
Download

3D SDF for HMDB0035158 (1,2-Epoxy-p-menth-8-ene)


  Mrv1652311151710102D          

 11 12  0  0  0  0            999 V2000
    0.7178   -1.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0214   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7339   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0214   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7339   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7339    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0214    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0214    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7339    1.3687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6964    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6964   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  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
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035158

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=C)C1CCC2(C)OC2C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H16O/c1-7(2)8-4-5-10(3)9(6-8)11-10/h8-9H,1,4-6H2,2-3H3

> <INCHI_KEY>
CCEFMUBVSUDRLG-UHFFFAOYSA-N

> <FORMULA>
C10H16O

> <MOLECULAR_WEIGHT>
152.2334

> <EXACT_MASS>
152.120115134

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
18.19666488642503

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.81

> <JCHEM_LOGP>
2.319031143333333

> <ALOGPS_LOGS>
-2.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.224524158920892

> <JCHEM_POLAR_SURFACE_AREA>
12.53

> <JCHEM_REFRACTIVITY>
45.24079999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.51e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
limonene 1,2-epoxide

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0035158 (1,2-Epoxy-p-menth-8-ene)

HMDB0035158
     RDKit          3D
1,2-Epoxy-p-menth-8-ene
 27 28  0  0  0  0  0  0  0  0999 V2000
   -2.1323    1.1202   -0.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7985    0.1212    0.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7933   -0.9893    0.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4752    0.0696    0.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3521    1.2590    0.6304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2798    1.2967   -0.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8504   -0.0422   -0.8295 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7378   -0.5376    0.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7017   -0.9100   -1.8042 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5740   -0.8678   -1.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1713   -1.2218    0.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1355    1.1005   -1.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4600    1.9394   -0.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8150   -0.6257    0.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6233   -1.8090   -0.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6529   -1.2978    1.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6759   -0.2044    1.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2266    2.1929    0.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9848    1.3299    1.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8352    1.7665   -1.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1332    1.9682   -0.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7506   -0.0804    0.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8864   -1.6227    0.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4334   -0.1275    1.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2492   -0.3366   -1.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9567   -1.4913    0.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6098   -2.0003    0.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11  4  1  0
 10  7  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  8 22  1  0
  8 23  1  0
  8 24  1  0
 10 25  1  0
 11 26  1  0
 11 27  1  0
M  END
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PDB for HMDB0035158 (1,2-Epoxy-p-menth-8-ene)

HEADER    PROTEIN                                 15-NOV-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-NOV-17         0                                  
HETATM    1  C   UNK     0       1.340  -3.395   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.040  -2.695   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.370  -3.465   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.040  -1.155   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.370  -0.385   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.370   1.155   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.040   1.925   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.040   3.465   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.370   2.555   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.300   1.155   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.300  -0.385   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   11                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9    7   11                                                  
CONECT   11   10    4                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   24    0
END
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3D PDB for HMDB0035158 (1,2-Epoxy-p-menth-8-ene)

COMPND    HMDB0035158
HETATM    1  C1  UNL     1      -2.132   1.120  -0.641  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.798   0.121   0.138  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.793  -0.989   0.375  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.475   0.070   0.787  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.352   1.259   0.630  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.280   1.297  -0.558  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.850  -0.042  -0.829  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.738  -0.538   0.307  1.00  0.00           C  
HETATM    9  O1  UNL     1       1.702  -0.910  -1.804  1.00  0.00           O  
HETATM   10  C9  UNL     1       0.574  -0.868  -1.135  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.171  -1.222   0.237  1.00  0.00           C  
HETATM   12  H1  UNL     1      -3.136   1.101  -1.089  1.00  0.00           H  
HETATM   13  H2  UNL     1      -1.460   1.939  -0.851  1.00  0.00           H  
HETATM   14  H3  UNL     1      -3.815  -0.626   0.274  1.00  0.00           H  
HETATM   15  H4  UNL     1      -2.623  -1.809  -0.328  1.00  0.00           H  
HETATM   16  H5  UNL     1      -2.653  -1.298   1.430  1.00  0.00           H  
HETATM   17  H6  UNL     1      -0.676  -0.204   1.867  1.00  0.00           H  
HETATM   18  H7  UNL     1      -0.227   2.193   0.647  1.00  0.00           H  
HETATM   19  H8  UNL     1       0.985   1.330   1.579  1.00  0.00           H  
HETATM   20  H9  UNL     1       0.835   1.767  -1.456  1.00  0.00           H  
HETATM   21  H10 UNL     1       2.133   1.968  -0.265  1.00  0.00           H  
HETATM   22  H11 UNL     1       3.751  -0.080   0.098  1.00  0.00           H  
HETATM   23  H12 UNL     1       2.886  -1.623   0.287  1.00  0.00           H  
HETATM   24  H13 UNL     1       2.433  -0.127   1.282  1.00  0.00           H  
HETATM   25  H14 UNL     1      -0.249  -0.337  -1.702  1.00  0.00           H  
HETATM   26  H15 UNL     1       0.957  -1.491   0.935  1.00  0.00           H  
HETATM   27  H16 UNL     1      -0.610  -2.000   0.262  1.00  0.00           H  
CONECT    1    2    2   12   13
CONECT    2    3    4
CONECT    3   14   15   16
CONECT    4    5   11   17
CONECT    5    6   18   19
CONECT    6    7   20   21
CONECT    7    8    9   10
CONECT    8   22   23   24
CONECT    9   10
CONECT   10   11   25
CONECT   11   26   27
END
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SMILES for HMDB0035158 (1,2-Epoxy-p-menth-8-ene)

CC(=C)C1CCC2(C)OC2C1
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INCHI for HMDB0035158 (1,2-Epoxy-p-menth-8-ene)

InChI=1S/C10H16O/c1-7(2)8-4-5-10(3)9(6-8)11-10/h8-9H,1,4-6H2,2-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1,2-EpoxylimoneneChEBI
4-Isopropenyl-1-methyl-7-oxabicyclo[4.1.0]heptaneChEBI
Limonene 1,2-oxideChEBI
Limonene-1,2-epoxide, cis-isomerMeSH
Limonene-1,2-epoxide, (1R-(1alpha,4beta,6alpha))-isomerMeSH
Limonene-1,2-epoxide, (1S-(1alpha,4alpha,6alpha))-isomerMeSH
Limonene-1,2-epoxide, cis-(+)-isomerMeSH
Limonene-1,2-oxideMeSH
LimoxideMeSH
Limonene-1,2-epoxide, trans-(+)-isomerMeSH
Limonene-1,2-epoxide, trans-isomerMeSH
Limonene-1,2-epoxideMeSH
1-Methyl-4-(1-methylethenyl)-7-oxabicyclo[4.1.0]heptane, 9ciHMDB
1-Methyl-4-(1-methylvinyl)-7-oxabicyclo(4.1.0)heptaneHMDB
1-Methyl-4-(prop-1-en-2-yl)-7-oxabicyclo[4.1.0]heptaneHMDB
Limonene 1,2-epoxideHMDB
Limonene epoxideHMDB
Limonene monoxideHMDB
Limonene oxideHMDB, MeSH
Chemical FormulaC10H16O
Average Molecular Weight152.2334
Monoisotopic Molecular Weight152.120115134
IUPAC Name1-methyl-4-(prop-1-en-2-yl)-7-oxabicyclo[4.1.0]heptane
Traditional Namelimonene 1,2-epoxide
CAS Registry Number1195-92-2
SMILES
CC(=C)C1CCC2(C)OC2C1
InChI Identifier
InChI=1S/C10H16O/c1-7(2)8-4-5-10(3)9(6-8)11-10/h8-9H,1,4-6H2,2-3H3
InChI KeyCCEFMUBVSUDRLG-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 Descriptors
Ontology
Not AvailableNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point198.00 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility137.2 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.200 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.35 g/LALOGPS
logP2.81ALOGPS
logP2.32ChemAxon
logS-2.6ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.53 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity45.24 m³·mol⁻¹ChemAxon
Polarizability18.2 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]+133.61931661259
DarkChem[M-H]-128.88131661259
DeepCCS[M+H]+136.63230932474
DeepCCS[M-H]-133.82830932474
DeepCCS[M-2H]-170.45930932474
DeepCCS[M+Na]+145.92530932474
AllCCS[M+H]+133.332859911
AllCCS[M+H-H2O]+128.932859911
AllCCS[M+NH4]+137.532859911
AllCCS[M+Na]+138.732859911
AllCCS[M-H]-137.632859911
AllCCS[M+Na-2H]-138.732859911
AllCCS[M+HCOO]-140.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1,2-Epoxy-p-menth-8-eneCC(=C)C1CCC2(C)OC2C11457.3Standard polar33892256
1,2-Epoxy-p-menth-8-eneCC(=C)C1CCC2(C)OC2C11118.3Standard non polar33892256
1,2-Epoxy-p-menth-8-eneCC(=C)C1CCC2(C)OC2C11142.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 1,2-Epoxy-p-menth-8-ene EI-B (Non-derivatized)splash10-052f-9200000000-fecff1839cd311e2483c2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1,2-Epoxy-p-menth-8-ene EI-B (Non-derivatized)splash10-052f-9200000000-fecff1839cd311e2483c2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,2-Epoxy-p-menth-8-ene GC-MS (Non-derivatized) - 70eV, Positivesplash10-003u-9200000000-d81e209c09694ad9f3132017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,2-Epoxy-p-menth-8-ene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,2-Epoxy-p-menth-8-ene 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 - 1,2-Epoxy-p-menth-8-ene 10V, Positive-QTOFsplash10-0udi-0900000000-3c1aa1a5e0f61835962d2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Epoxy-p-menth-8-ene 20V, Positive-QTOFsplash10-0udr-3900000000-86882c765e64ddc051922016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Epoxy-p-menth-8-ene 40V, Positive-QTOFsplash10-0ldi-9000000000-a653f610d8c769c8f5812016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Epoxy-p-menth-8-ene 10V, Negative-QTOFsplash10-0udi-0900000000-b330335669a8886c1ed32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Epoxy-p-menth-8-ene 20V, Negative-QTOFsplash10-0udi-1900000000-b7f31881782717e4ef0d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Epoxy-p-menth-8-ene 40V, Negative-QTOFsplash10-05n0-9600000000-66905c235c49a53868412016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Epoxy-p-menth-8-ene 10V, Positive-QTOFsplash10-0udr-3900000000-fbc31cf20658ca9fcd342021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Epoxy-p-menth-8-ene 20V, Positive-QTOFsplash10-05n3-9500000000-edf4637ffc55f65c3f8f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Epoxy-p-menth-8-ene 40V, Positive-QTOFsplash10-0fr6-9100000000-b94cebb6da5a89465afb2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Epoxy-p-menth-8-ene 10V, Negative-QTOFsplash10-0udi-0900000000-c373c9eea3cebf186f532021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Epoxy-p-menth-8-ene 20V, Negative-QTOFsplash10-0udi-0900000000-4c49b375f7aae96ad3052021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Epoxy-p-menth-8-ene 40V, Negative-QTOFsplash10-1000-6900000000-ab085761a68f750732562021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
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 IDFDB003372
KNApSAcK IDC00035852
Chemspider ID82617
KEGG Compound IDC07271
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound91496
PDB IDNot Available
ChEBI ID16431
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1124781
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.. .