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Showing metabocard for p-mentha-1,8-dien-4-yl-hydroperoxide (HMDB0303882)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 05:21:42 UTC
Update Date2021-09-24 05:21:42 UTC
HMDB IDHMDB0303882
Secondary Accession NumbersNone
Metabolite Identification
Common Namep-mentha-1,8-dien-4-yl-hydroperoxide
Description4-methylidene-1-(prop-1-en-2-yl)cyclohexane-1-peroxol belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes. Based on a literature review very few articles have been published on 4-methylidene-1-(prop-1-en-2-yl)cyclohexane-1-peroxol.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303882 (p-mentha-1,8-dien-4-yl-hydroperoxide)


  Mrv1533007131514002D          

 12 12  0  0  0  0            999 V2000
    1.9263    1.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6646    2.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1018    1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4973    1.9947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3272    1.9659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  1  2  0  0  0  0
  8  2  1  0  0  0  0
  9  3  2  0  0  0  0
  9  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
 12 10  1  0  0  0  0
 12 11  1  0  0  0  0
M  END
Download

3D MOL for HMDB0303882 (p-mentha-1,8-dien-4-yl-hydroperoxide)

HMDB0303882
     RDKit          3D
p-mentha-1,8-dien-4-yl-hydroperoxide
 28 28  0  0  0  0  0  0  0  0999 V2000
    3.5721   -0.4986   -0.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2987   -0.1308   -0.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4300   -0.2096   -1.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1019   -0.8355   -0.8991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5809   -0.0606    0.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7726   -0.9250    1.2828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5012   -1.9598    1.0389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8297    0.5511   -0.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9884    1.8512   -0.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9531   -0.2866   -0.8223 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3634    1.0205    0.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6848    0.3972    1.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0788   -0.8930   -0.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1630   -0.4237    0.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2999    0.7692   -1.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9096   -0.8787   -2.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3043   -1.8667   -0.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5559   -0.8261   -1.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5685   -2.2467    0.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2129    2.4792    0.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8993    2.2999   -0.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7082    0.3700   -1.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5895   -0.9569   -1.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4946   -0.8271   -0.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6335    1.7115   -0.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0493    1.5698    1.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5439   -0.4151    1.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3204    1.2209    1.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  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  2  3
  8 10  1  0
  5 11  1  0
 11 12  1  0
 12  2  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  7 19  1  0
  9 20  1  0
  9 21  1  0
 10 22  1  0
 10 23  1  0
 10 24  1  0
 11 25  1  0
 11 26  1  0
 12 27  1  0
 12 28  1  0
M  END
Download

3D SDF for HMDB0303882 (p-mentha-1,8-dien-4-yl-hydroperoxide)


  Mrv1533007131514002D          

 12 12  0  0  0  0            999 V2000
    1.9263    1.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6646    2.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1018    1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4973    1.9947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3272    1.9659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  1  2  0  0  0  0
  8  2  1  0  0  0  0
  9  3  2  0  0  0  0
  9  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
 12 10  1  0  0  0  0
 12 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303882

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=C)C1(CCC(=C)CC1)OO

> <INCHI_IDENTIFIER>
InChI=1S/C10H16O2/c1-8(2)10(12-11)6-4-9(3)5-7-10/h11H,1,3-7H2,2H3

> <INCHI_KEY>
ZZBKPOOBGMOEIO-UHFFFAOYSA-N

> <FORMULA>
C10H16O2

> <MOLECULAR_WEIGHT>
168.236

> <EXACT_MASS>
168.115029755

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
18.737560320248907

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-methylidene-1-(prop-1-en-2-yl)cyclohexane-1-peroxol

> <ALOGPS_LOGP>
2.57

> <JCHEM_LOGP>
2.5677819343333335

> <ALOGPS_LOGS>
-2.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.696590194705427

> <JCHEM_PKA_STRONGEST_BASIC>
-4.243711448835861

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
48.2861

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.54e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methylidene-1-(prop-1-en-2-yl)cyclohexane-1-peroxol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0303882 (p-mentha-1,8-dien-4-yl-hydroperoxide)

HMDB0303882
     RDKit          3D
p-mentha-1,8-dien-4-yl-hydroperoxide
 28 28  0  0  0  0  0  0  0  0999 V2000
    3.5721   -0.4986   -0.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2987   -0.1308   -0.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4300   -0.2096   -1.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1019   -0.8355   -0.8991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5809   -0.0606    0.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7726   -0.9250    1.2828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5012   -1.9598    1.0389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8297    0.5511   -0.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9884    1.8512   -0.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9531   -0.2866   -0.8223 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3634    1.0205    0.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6848    0.3972    1.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0788   -0.8930   -0.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1630   -0.4237    0.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2999    0.7692   -1.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9096   -0.8787   -2.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3043   -1.8667   -0.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5559   -0.8261   -1.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5685   -2.2467    0.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2129    2.4792    0.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8993    2.2999   -0.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7082    0.3700   -1.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5895   -0.9569   -1.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4946   -0.8271   -0.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6335    1.7115   -0.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0493    1.5698    1.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5439   -0.4151    1.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3204    1.2209    1.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  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  2  3
  8 10  1  0
  5 11  1  0
 11 12  1  0
 12  2  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  7 19  1  0
  9 20  1  0
  9 21  1  0
 10 22  1  0
 10 23  1  0
 10 24  1  0
 11 25  1  0
 11 26  1  0
 12 27  1  0
 12 28  1  0
M  END
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PDB for HMDB0303882 (p-mentha-1,8-dien-4-yl-hydroperoxide)

HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0       3.596   3.723   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.241   4.976   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.057   3.670   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.928   3.723   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       0.611   3.670   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2    8                                                            
CONECT    3    9                                                            
CONECT    4    6    9                                                       
CONECT    5    7    9                                                       
CONECT    6    4   10                                                       
CONECT    7    5   10                                                       
CONECT    8    1    2   10                                                  
CONECT    9    3    4    5                                                  
CONECT   10    6    7    8   12                                             
CONECT   11   12                                                            
CONECT   12   10   11                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for HMDB0303882 (p-mentha-1,8-dien-4-yl-hydroperoxide)

COMPND    HMDB0303882
HETATM    1  C1  UNL     1       3.572  -0.499  -0.053  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.299  -0.131  -0.075  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.430  -0.210  -1.274  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.102  -0.836  -0.899  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.581  -0.061   0.210  1.00  0.00           C  
HETATM    6  O1  UNL     1      -0.773  -0.925   1.283  1.00  0.00           O  
HETATM    7  O2  UNL     1      -1.501  -1.960   1.039  1.00  0.00           O  
HETATM    8  C6  UNL     1      -1.830   0.551  -0.265  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.988   1.851  -0.206  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.953  -0.287  -0.822  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.363   1.021   0.740  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.685   0.397   1.173  1.00  0.00           C  
HETATM   13  H1  UNL     1       4.079  -0.893  -0.935  1.00  0.00           H  
HETATM   14  H2  UNL     1       4.163  -0.424   0.839  1.00  0.00           H  
HETATM   15  H3  UNL     1       1.300   0.769  -1.772  1.00  0.00           H  
HETATM   16  H4  UNL     1       1.910  -0.879  -2.012  1.00  0.00           H  
HETATM   17  H5  UNL     1       0.304  -1.867  -0.571  1.00  0.00           H  
HETATM   18  H6  UNL     1      -0.556  -0.826  -1.783  1.00  0.00           H  
HETATM   19  H7  UNL     1      -1.569  -2.247   0.106  1.00  0.00           H  
HETATM   20  H8  UNL     1      -1.213   2.479   0.186  1.00  0.00           H  
HETATM   21  H9  UNL     1      -2.899   2.300  -0.553  1.00  0.00           H  
HETATM   22  H10 UNL     1      -3.708   0.370  -1.304  1.00  0.00           H  
HETATM   23  H11 UNL     1      -2.590  -0.957  -1.635  1.00  0.00           H  
HETATM   24  H12 UNL     1      -3.495  -0.827  -0.020  1.00  0.00           H  
HETATM   25  H13 UNL     1       0.634   1.712  -0.084  1.00  0.00           H  
HETATM   26  H14 UNL     1      -0.049   1.570   1.581  1.00  0.00           H  
HETATM   27  H15 UNL     1       1.544  -0.415   1.901  1.00  0.00           H  
HETATM   28  H16 UNL     1       2.320   1.221   1.539  1.00  0.00           H  
CONECT    1    2    2   13   14
CONECT    2    3   12
CONECT    3    4   15   16
CONECT    4    5   17   18
CONECT    5    6    8   11
CONECT    6    7
CONECT    7   19
CONECT    8    9    9   10
CONECT    9   20   21
CONECT   10   22   23   24
CONECT   11   12   25   26
CONECT   12   27   28
END
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SMILES for HMDB0303882 (p-mentha-1,8-dien-4-yl-hydroperoxide)

CC(=C)C1(CCC(=C)CC1)OO
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INCHI for HMDB0303882 (p-mentha-1,8-dien-4-yl-hydroperoxide)

InChI=1S/C10H16O2/c1-8(2)10(12-11)6-4-9(3)5-7-10/h11H,1,3-7H2,2H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC10H16O2
Average Molecular Weight168.236
Monoisotopic Molecular Weight168.115029755
IUPAC Name4-methylidene-1-(prop-1-en-2-yl)cyclohexane-1-peroxol
Traditional Name4-methylidene-1-(prop-1-en-2-yl)cyclohexane-1-peroxol
CAS Registry NumberNot Available
SMILES
CC(=C)C1(CCC(=C)CC1)OO
InChI Identifier
InChI=1S/C10H16O2/c1-8(2)10(12-11)6-4-9(3)5-7-10/h11H,1,3-7H2,2H3
InChI KeyZZBKPOOBGMOEIO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentMenthane monoterpenoids
Alternative Parents
Substituents
  • P-menthane monoterpenoid
  • Monocyclic monoterpenoid
  • Hydroperoxide
  • Alkyl hydroperoxide
  • Peroxol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
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
logP2.57ALOGPS
logP2.57ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)11.7ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.46 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity48.29 m³·mol⁻¹ChemAxon
Polarizability18.74 ųChemAxon
Number of Rings1ChemAxon
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]+137.33732859911
AllCCS[M+H-H2O]+132.9932859911
AllCCS[M+Na]+142.55732859911
AllCCS[M+NH4]+141.38832859911
AllCCS[M-H]-138.10532859911
AllCCS[M+Na-2H]-139.32932859911
AllCCS[M+HCOO]-140.7532859911
DeepCCS[M+H]+139.52230932474
DeepCCS[M-H]-136.92330932474
DeepCCS[M-2H]-173.1930932474
DeepCCS[M+Na]+148.5230932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-mentha-1,8-dien-4-yl-hydroperoxide 10V, Positive-QTOFsplash10-014i-0900000000-2f182f6934f42eb782102019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-mentha-1,8-dien-4-yl-hydroperoxide 20V, Positive-QTOFsplash10-014i-7900000000-3bab9bbb4448de9b45d92019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-mentha-1,8-dien-4-yl-hydroperoxide 40V, Positive-QTOFsplash10-1000-9000000000-c99b5a0103f1524ac1432019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-mentha-1,8-dien-4-yl-hydroperoxide 10V, Negative-QTOFsplash10-014i-0900000000-81cf4f7517940813af262019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-mentha-1,8-dien-4-yl-hydroperoxide 20V, Negative-QTOFsplash10-014i-0900000000-e7e745dd8fa7c97eb9482019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-mentha-1,8-dien-4-yl-hydroperoxide 40V, Negative-QTOFsplash10-0a6r-2900000000-28d02e5a7e1187dfd52b2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-mentha-1,8-dien-4-yl-hydroperoxide 10V, Positive-QTOFsplash10-000i-3900000000-7eb3a2002f0bf5ca7a8a2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-mentha-1,8-dien-4-yl-hydroperoxide 20V, Positive-QTOFsplash10-000m-9800000000-40bc016f598577970b6f2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-mentha-1,8-dien-4-yl-hydroperoxide 40V, Positive-QTOFsplash10-0006-9000000000-fc2432baf9db336ab3c02021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-mentha-1,8-dien-4-yl-hydroperoxide 10V, Negative-QTOFsplash10-014i-0900000000-cb7592114e600c180aec2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-mentha-1,8-dien-4-yl-hydroperoxide 20V, Negative-QTOFsplash10-015i-0900000000-891d937d5cb79f9bc2352021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-mentha-1,8-dien-4-yl-hydroperoxide 40V, Negative-QTOFsplash10-066u-6900000000-52102a08256972c730c32021-10-21Wishart 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 IDFDB029721
KNApSAcK IDNot Available
Chemspider ID59696756
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound91748852
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