Hmdb loader

Showing metabocard for 1,4-Epidioxy-p-mentha-2,8-diene (HMDB0036878)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:03:37 UTC
Update Date2023-02-21 17:25:29 UTC
HMDB IDHMDB0036878
Secondary Accession Numbers
  • HMDB36878
Metabolite Identification
Common Name1,4-Epidioxy-p-mentha-2,8-diene
Description1,4-Epidioxy-p-mentha-2,8-diene belongs to the class of organic compounds known as 1,2-dioxanes. These are organic compounds containing 1,2-dioxane, an aliphatic six-member ring with two oxygen atoms in ring positions 1 and 2. 1,4-Epidioxy-p-mentha-2,8-diene has been detected, but not quantified in, herbs and spices and parsleys (Petroselinum crispum). This could make 1,4-epidioxy-p-mentha-2,8-diene a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1,4-Epidioxy-p-mentha-2,8-diene.
Structure
Data?1677000329
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0036878 (1,4-Epidioxy-p-mentha-2,8-diene)


  Mrv0541 02241219272D          

 12 13  0  0  0  0            999 V2000
    0.3001    0.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3426    0.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4716   -0.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3001   -0.7503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0293   -0.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0293    0.4502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8868    0.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5863    0.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2862   -0.2358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8868   -0.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0854    0.1929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5145   -0.2358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  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
  3 11  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
  9 10  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
Download

3D MOL for HMDB0036878 (1,4-Epidioxy-p-mentha-2,8-diene)

HMDB0036878
     RDKit          3D
1,4-Epidioxy-p-mentha-2,8-diene
 26 27  0  0  0  0  0  0  0  0999 V2000
   -2.5777    0.6643   -1.6205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0496    0.1220   -0.5279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9484   -0.5088    0.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6095    0.1293   -0.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2489    0.8541    0.9983 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0638    1.1142    1.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8319    0.3329    0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2984    0.5351    0.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4164   -1.1277    0.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0101   -1.2573   -0.3010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3547    0.6506   -1.2595 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0716    0.8571   -1.2861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6686    0.6477   -1.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9072    1.1223   -2.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4492   -0.5677    1.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1978   -1.5503    0.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8877    0.0338    0.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9615    1.1176    1.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5195    1.7802    1.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4819    1.3059    0.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7927    0.8201   -0.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7458   -0.4122    0.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3340   -1.2926    1.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1230   -1.8318   -0.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0597   -1.5410   -1.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5976   -1.9977    0.2357 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  2  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  7 11  1  0
 11 12  1  0
 10  4  1  0
 12  4  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  3 16  1  0
  3 17  1  0
  5 18  1  0
  6 19  1  0
  8 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
  9 24  1  0
 10 25  1  0
 10 26  1  0
M  END
Download

3D SDF for HMDB0036878 (1,4-Epidioxy-p-mentha-2,8-diene)


  Mrv0541 02241219272D          

 12 13  0  0  0  0            999 V2000
    0.3001    0.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3426    0.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4716   -0.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3001   -0.7503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0293   -0.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0293    0.4502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8868    0.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5863    0.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2862   -0.2358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8868   -0.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0854    0.1929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5145   -0.2358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  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
  3 11  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
  9 10  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036878

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=C)C12CCC(C)(OO1)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C10H14O2/c1-8(2)10-6-4-9(3,5-7-10)11-12-10/h4,6H,1,5,7H2,2-3H3

> <INCHI_KEY>
RWPXEQVVWFZXTC-UHFFFAOYSA-N

> <FORMULA>
C10H14O2

> <MOLECULAR_WEIGHT>
166.217

> <EXACT_MASS>
166.099379692

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
18.25910776480203

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-methyl-4-(prop-1-en-2-yl)-2,3-dioxabicyclo[2.2.2]oct-5-ene

> <ALOGPS_LOGP>
2.79

> <JCHEM_LOGP>
2.3686978449999994

> <ALOGPS_LOGS>
-2.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.895058336936813

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
47.29730000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.53e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-methyl-4-(prop-1-en-2-yl)-2,3-dioxabicyclo[2.2.2]oct-5-ene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0036878 (1,4-Epidioxy-p-mentha-2,8-diene)

HMDB0036878
     RDKit          3D
1,4-Epidioxy-p-mentha-2,8-diene
 26 27  0  0  0  0  0  0  0  0999 V2000
   -2.5777    0.6643   -1.6205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0496    0.1220   -0.5279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9484   -0.5088    0.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6095    0.1293   -0.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2489    0.8541    0.9983 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0638    1.1142    1.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8319    0.3329    0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2984    0.5351    0.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4164   -1.1277    0.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0101   -1.2573   -0.3010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3547    0.6506   -1.2595 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0716    0.8571   -1.2861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6686    0.6477   -1.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9072    1.1223   -2.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4492   -0.5677    1.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1978   -1.5503    0.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8877    0.0338    0.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9615    1.1176    1.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5195    1.7802    1.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4819    1.3059    0.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7927    0.8201   -0.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7458   -0.4122    0.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3340   -1.2926    1.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1230   -1.8318   -0.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0597   -1.5410   -1.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5976   -1.9977    0.2357 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  2  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  7 11  1  0
 11 12  1  0
 10  4  1  0
 12  4  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  3 16  1  0
  3 17  1  0
  5 18  1  0
  6 19  1  0
  8 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
  9 24  1  0
 10 25  1  0
 10 26  1  0
M  END
Download

PDB for HMDB0036878 (1,4-Epidioxy-p-mentha-2,8-diene)

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       0.560   1.561   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.640   0.760   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.880  -0.760   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.560  -1.401   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.921  -0.680   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.921   0.840   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.522   1.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.961   1.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.401  -0.440   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.522  -1.561   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.159   0.360   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       0.960  -0.440   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    9   11                                             
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    1    5    7   12                                             
CONECT    7    6                                                            
CONECT    8    9                                                            
CONECT    9    3    8   10                                                  
CONECT   10    9                                                            
CONECT   11    3   12                                                       
CONECT   12    6   11                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   26    0
END
Download

3D PDB for HMDB0036878 (1,4-Epidioxy-p-mentha-2,8-diene)

COMPND    HMDB0036878
HETATM    1  C1  UNL     1      -2.578   0.664  -1.621  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.050   0.122  -0.528  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.948  -0.509   0.469  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.610   0.129  -0.280  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.249   0.854   0.998  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.064   1.114   1.064  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.832   0.333   0.022  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.298   0.535   0.155  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.416  -1.128   0.250  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.010  -1.257  -0.301  1.00  0.00           C  
HETATM   11  O1  UNL     1       1.355   0.651  -1.259  1.00  0.00           O  
HETATM   12  O2  UNL     1       0.072   0.857  -1.286  1.00  0.00           O  
HETATM   13  H1  UNL     1      -3.669   0.648  -1.788  1.00  0.00           H  
HETATM   14  H2  UNL     1      -1.907   1.122  -2.341  1.00  0.00           H  
HETATM   15  H3  UNL     1      -2.449  -0.568   1.478  1.00  0.00           H  
HETATM   16  H4  UNL     1      -3.198  -1.550   0.163  1.00  0.00           H  
HETATM   17  H5  UNL     1      -3.888   0.034   0.622  1.00  0.00           H  
HETATM   18  H6  UNL     1      -0.962   1.118   1.743  1.00  0.00           H  
HETATM   19  H7  UNL     1       1.520   1.780   1.754  1.00  0.00           H  
HETATM   20  H8  UNL     1       3.482   1.306   0.948  1.00  0.00           H  
HETATM   21  H9  UNL     1       3.793   0.820  -0.811  1.00  0.00           H  
HETATM   22  H10 UNL     1       3.746  -0.412   0.548  1.00  0.00           H  
HETATM   23  H11 UNL     1       1.334  -1.293   1.351  1.00  0.00           H  
HETATM   24  H12 UNL     1       2.123  -1.832  -0.193  1.00  0.00           H  
HETATM   25  H13 UNL     1       0.060  -1.541  -1.393  1.00  0.00           H  
HETATM   26  H14 UNL     1      -0.598  -1.998   0.236  1.00  0.00           H  
CONECT    1    2    2   13   14
CONECT    2    3    4
CONECT    3   15   16   17
CONECT    4    5   10   12
CONECT    5    6    6   18
CONECT    6    7   19
CONECT    7    8    9   11
CONECT    8   20   21   22
CONECT    9   10   23   24
CONECT   10   25   26
CONECT   11   12
END
Download

SMILES for HMDB0036878 (1,4-Epidioxy-p-mentha-2,8-diene)

CC(=C)C12CCC(C)(OO1)C=C2
Download

INCHI for HMDB0036878 (1,4-Epidioxy-p-mentha-2,8-diene)

InChI=1S/C10H14O2/c1-8(2)10-6-4-9(3,5-7-10)11-12-10/h4,6H,1,5,7H2,2-3H3
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
1-Methyl-4-(1-methylethenyl)-2,3-dioxabicyclo[2.2.2]oct-5-eneHMDB
Chemical FormulaC10H14O2
Average Molecular Weight166.217
Monoisotopic Molecular Weight166.099379692
IUPAC Name1-methyl-4-(prop-1-en-2-yl)-2,3-dioxabicyclo[2.2.2]oct-5-ene
Traditional Name1-methyl-4-(prop-1-en-2-yl)-2,3-dioxabicyclo[2.2.2]oct-5-ene
CAS Registry Number120749-17-9
SMILES
CC(=C)C12CCC(C)(OO1)C=C2
InChI Identifier
InChI=1S/C10H14O2/c1-8(2)10-6-4-9(3,5-7-10)11-12-10/h4,6H,1,5,7H2,2-3H3
InChI KeyRWPXEQVVWFZXTC-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 1,2-dioxanes. These are organic compounds containing 1,2-dioxane, an aliphatic six-member ring with two oxygen atoms in ring positions 1 and 2.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDioxanes
Sub Class1,2-dioxanes
Direct Parent1,2-dioxanes
Alternative Parents
Substituents
  • Ortho-dioxane
  • Dialkyl peroxide
  • 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
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility57.47 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.85 g/LALOGPS
logP2.79ALOGPS
logP2.37ChemAxon
logS-2.3ALOGPS
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity47.3 m³·mol⁻¹ChemAxon
Polarizability18.26 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+137.16131661259
DarkChem[M-H]-133.83731661259
DeepCCS[M-2H]-172.2630932474
DeepCCS[M+Na]+147.79830932474
AllCCS[M+H]+133.132859911
AllCCS[M+H-H2O]+128.632859911
AllCCS[M+NH4]+137.332859911
AllCCS[M+Na]+138.532859911
AllCCS[M-H]-136.532859911
AllCCS[M+Na-2H]-137.132859911
AllCCS[M+HCOO]-138.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1,4-Epidioxy-p-mentha-2,8-dieneCC(=C)C12CCC(C)(OO1)C=C21574.3Standard polar33892256
1,4-Epidioxy-p-mentha-2,8-dieneCC(=C)C12CCC(C)(OO1)C=C21185.7Standard non polar33892256
1,4-Epidioxy-p-mentha-2,8-dieneCC(=C)C12CCC(C)(OO1)C=C21216.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1,4-Epidioxy-p-mentha-2,8-diene GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-3900000000-880014204e6a8f0d01b72017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,4-Epidioxy-p-mentha-2,8-diene 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-Epidioxy-p-mentha-2,8-diene 10V, Positive-QTOFsplash10-014i-0900000000-86b7eed94b30ab072dbf2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4-Epidioxy-p-mentha-2,8-diene 20V, Positive-QTOFsplash10-014i-0900000000-8c0cb00c2cd2b06a67b52016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4-Epidioxy-p-mentha-2,8-diene 40V, Positive-QTOFsplash10-0udi-0900000000-0f11aa2541d25df65f752016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4-Epidioxy-p-mentha-2,8-diene 10V, Negative-QTOFsplash10-014i-0900000000-8f98cff54bce3719c5e12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4-Epidioxy-p-mentha-2,8-diene 20V, Negative-QTOFsplash10-014i-0900000000-1ffb0f1e97866bd446862016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4-Epidioxy-p-mentha-2,8-diene 40V, Negative-QTOFsplash10-0aba-0900000000-f237090843faa72e53dd2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4-Epidioxy-p-mentha-2,8-diene 10V, Negative-QTOFsplash10-014i-0900000000-349584a3f625d5b5807f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4-Epidioxy-p-mentha-2,8-diene 20V, Negative-QTOFsplash10-014i-0900000000-349584a3f625d5b5807f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4-Epidioxy-p-mentha-2,8-diene 40V, Negative-QTOFsplash10-0400-0900000000-8897bd5183183d3324d32021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4-Epidioxy-p-mentha-2,8-diene 10V, Positive-QTOFsplash10-014i-0900000000-ddb0b4ad317a92ec611b2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4-Epidioxy-p-mentha-2,8-diene 20V, Positive-QTOFsplash10-00or-0900000000-296ed38e9985dedae75f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4-Epidioxy-p-mentha-2,8-diene 40V, Positive-QTOFsplash10-00fr-0900000000-de2871e346d60659f14e2021-09-23Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX 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 IDFDB015836
KNApSAcK IDC00010819
Chemspider ID35014291
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14414153
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1636831
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.. .