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Showing metabocard for (E)-8(9)-p-Menthen-1,2-diol (HMDB0302248)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 16:18:14 UTC
Update Date2021-09-23 16:18:14 UTC
HMDB IDHMDB0302248
Secondary Accession NumbersNone
Metabolite Identification
Common Name(E)-8(9)-p-Menthen-1,2-diol
Description(1R,4S)-1-methyl-4-(prop-1-en-2-yl)cyclohexane-1,2-diol 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 (1R,4S)-1-methyl-4-(prop-1-en-2-yl)cyclohexane-1,2-diol.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302248 ((E)-8(9)-p-Menthen-1,2-diol)


  Mrv0541 02241212462D          

 12 12  0  0  0  0            999 V2000
   -1.7421   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0276   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0276   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7421   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4565   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4565   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0645    0.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7421   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4565   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0276   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3131   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1224    0.1422    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
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  7  1  6  0  0  0
  4  8  1  1  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  2 11  1  0  0  0  0
  1 12  1  1  0  0  0
M  END
Download

3D MOL for HMDB0302248 ((E)-8(9)-p-Menthen-1,2-diol)

HMDB0302248
     RDKit          3D
(E)-8(9)-p-Menthen-1,2-diol
 30 30  0  0  0  0  0  0  0  0999 V2000
    2.8980   -1.4959   -0.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4412   -0.3107    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3703    0.8441    0.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0200   -0.0602    0.2218 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4575    0.9710   -0.7396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9287    1.3418   -0.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8375    0.1836   -0.0917 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0468    0.7614    0.6493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3306   -0.3610   -1.2739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1971   -0.8512    0.7658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9293   -1.9756    0.9574 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1297   -1.2742    0.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2520   -2.3644   -0.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9883   -1.6210   -0.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4054    0.5079    0.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0733    1.4388    1.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2413    1.5031   -0.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8912    0.3641    1.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0952    1.8879   -0.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5407    0.5382   -1.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3790    1.9043   -1.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9348    2.0455    0.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6062    1.3190    1.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7426   -0.0241    0.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5078    1.5230   -0.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2827   -0.6210   -1.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9513   -0.3899    1.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6224   -2.1577    0.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0471   -1.4629   -0.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5400   -2.1639    0.6330 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  6
  7 10  1  0
 10 11  1  0
 10 12  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
  4 18  1  1
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  8 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
 10 27  1  0
 11 28  1  0
 12 29  1  0
 12 30  1  0
M  END
Download

3D SDF for HMDB0302248 ((E)-8(9)-p-Menthen-1,2-diol)


  Mrv0541 02241212462D          

 12 12  0  0  0  0            999 V2000
   -1.7421   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0276   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0276   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7421   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4565   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4565   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0645    0.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7421   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4565   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0276   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3131   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1224    0.1422    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
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  7  1  6  0  0  0
  4  8  1  1  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  2 11  1  0  0  0  0
  1 12  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0302248

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=C)[C@H]1CC[C@@](C)(O)C(O)C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O2/c1-7(2)8-4-5-10(3,12)9(11)6-8/h8-9,11-12H,1,4-6H2,2-3H3/t8-,9?,10+/m0/s1

> <INCHI_KEY>
WKZWTZTZWGWEGE-DJBFQZMMSA-N

> <FORMULA>
C10H18O2

> <MOLECULAR_WEIGHT>
170.2487

> <EXACT_MASS>
170.13067982

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
19.420138449895962

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,4S)-1-methyl-4-(prop-1-en-2-yl)cyclohexane-1,2-diol

> <ALOGPS_LOGP>
1.11

> <JCHEM_LOGP>
1.1573275709999997

> <ALOGPS_LOGS>
-1.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.138001665059903

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.72647686245353

> <JCHEM_PKA_STRONGEST_BASIC>
-3.207704561297077

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
48.7509

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.46e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,4S)-1-methyl-4-(prop-1-en-2-yl)cyclohexane-1,2-diol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0302248 ((E)-8(9)-p-Menthen-1,2-diol)

HMDB0302248
     RDKit          3D
(E)-8(9)-p-Menthen-1,2-diol
 30 30  0  0  0  0  0  0  0  0999 V2000
    2.8980   -1.4959   -0.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4412   -0.3107    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3703    0.8441    0.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0200   -0.0602    0.2218 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4575    0.9710   -0.7396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9287    1.3418   -0.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8375    0.1836   -0.0917 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0468    0.7614    0.6493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3306   -0.3610   -1.2739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1971   -0.8512    0.7658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9293   -1.9756    0.9574 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1297   -1.2742    0.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2520   -2.3644   -0.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9883   -1.6210   -0.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4054    0.5079    0.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0733    1.4388    1.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2413    1.5031   -0.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8912    0.3641    1.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0952    1.8879   -0.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5407    0.5382   -1.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3790    1.9043   -1.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9348    2.0455    0.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6062    1.3190    1.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7426   -0.0241    0.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5078    1.5230   -0.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2827   -0.6210   -1.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9513   -0.3899    1.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6224   -2.1577    0.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0471   -1.4629   -0.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5400   -2.1639    0.6330 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  6
  7 10  1  0
 10 11  1  0
 10 12  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
  4 18  1  1
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  8 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
 10 27  1  0
 11 28  1  0
 12 29  1  0
 12 30  1  0
M  END
Download

PDB for HMDB0302248 ((E)-8(9)-p-Menthen-1,2-diol)

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      -3.252  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.918  -1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.918  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.252  -3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.585  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.585  -1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.854   0.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.252  -5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.585  -6.160   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.918  -6.160   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.584  -0.770   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -2.095   0.265   0.000  0.00  0.00           O+0
CONECT    1    2    6    7   12                                             
CONECT    2    1    3   11                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    1    5                                                       
CONECT    7    1                                                            
CONECT    8    4    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    2                                                            
CONECT   12    1                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for HMDB0302248 ((E)-8(9)-p-Menthen-1,2-diol)

COMPND    HMDB0302248
HETATM    1  C1  UNL     1       2.898  -1.496  -0.283  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.441  -0.311   0.001  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.370   0.844   0.115  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.020  -0.060   0.222  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.458   0.971  -0.740  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.929   1.342  -0.379  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.837   0.184  -0.092  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.047   0.761   0.649  1.00  0.00           C  
HETATM    9  O1  UNL     1      -2.331  -0.361  -1.274  1.00  0.00           O  
HETATM   10  C9  UNL     1      -1.197  -0.851   0.766  1.00  0.00           C  
HETATM   11  O2  UNL     1      -1.929  -1.976   0.957  1.00  0.00           O  
HETATM   12  C10 UNL     1       0.130  -1.274   0.109  1.00  0.00           C  
HETATM   13  H1  UNL     1       2.252  -2.364  -0.375  1.00  0.00           H  
HETATM   14  H2  UNL     1       3.988  -1.621  -0.436  1.00  0.00           H  
HETATM   15  H3  UNL     1       4.405   0.508   0.235  1.00  0.00           H  
HETATM   16  H4  UNL     1       3.073   1.439   1.016  1.00  0.00           H  
HETATM   17  H5  UNL     1       3.241   1.503  -0.769  1.00  0.00           H  
HETATM   18  H6  UNL     1       0.891   0.364   1.260  1.00  0.00           H  
HETATM   19  H7  UNL     1       1.095   1.888  -0.660  1.00  0.00           H  
HETATM   20  H8  UNL     1       0.541   0.538  -1.759  1.00  0.00           H  
HETATM   21  H9  UNL     1      -1.379   1.904  -1.246  1.00  0.00           H  
HETATM   22  H10 UNL     1      -0.935   2.046   0.476  1.00  0.00           H  
HETATM   23  H11 UNL     1      -2.606   1.319   1.523  1.00  0.00           H  
HETATM   24  H12 UNL     1      -3.743  -0.024   0.963  1.00  0.00           H  
HETATM   25  H13 UNL     1      -3.508   1.523  -0.013  1.00  0.00           H  
HETATM   26  H14 UNL     1      -3.283  -0.621  -1.165  1.00  0.00           H  
HETATM   27  H15 UNL     1      -0.951  -0.390   1.756  1.00  0.00           H  
HETATM   28  H16 UNL     1      -2.622  -2.158   0.277  1.00  0.00           H  
HETATM   29  H17 UNL     1      -0.047  -1.463  -0.970  1.00  0.00           H  
HETATM   30  H18 UNL     1       0.540  -2.164   0.633  1.00  0.00           H  
CONECT    1    2    2   13   14
CONECT    2    3    4
CONECT    3   15   16   17
CONECT    4    5   12   18
CONECT    5    6   19   20
CONECT    6    7   21   22
CONECT    7    8    9   10
CONECT    8   23   24   25
CONECT    9   26
CONECT   10   11   12   27
CONECT   11   28
CONECT   12   29   30
END
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SMILES for HMDB0302248 ((E)-8(9)-p-Menthen-1,2-diol)

CC(=C)[C@H]1CC[C@@](C)(O)C(O)C1
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INCHI for HMDB0302248 ((E)-8(9)-p-Menthen-1,2-diol)

InChI=1S/C10H18O2/c1-7(2)8-4-5-10(3,12)9(11)6-8/h8-9,11-12H,1,4-6H2,2-3H3/t8-,9?,10+/m0/s1
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SynonymsNot Available
Chemical FormulaC10H18O2
Average Molecular Weight170.2487
Monoisotopic Molecular Weight170.13067982
IUPAC Name(1R,4S)-1-methyl-4-(prop-1-en-2-yl)cyclohexane-1,2-diol
Traditional Name(1R,4S)-1-methyl-4-(prop-1-en-2-yl)cyclohexane-1,2-diol
CAS Registry NumberNot Available
SMILES
CC(=C)[C@H]1CC[C@@](C)(O)C(O)C1
InChI Identifier
InChI=1S/C10H18O2/c1-7(2)8-4-5-10(3,12)9(11)6-8/h8-9,11-12H,1,4-6H2,2-3H3/t8-,9?,10+/m0/s1
InChI KeyWKZWTZTZWGWEGE-DJBFQZMMSA-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
  • Cyclohexanol
  • Tertiary alcohol
  • Cyclic alcohol
  • Secondary alcohol
  • 1,2-diol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
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
logP1.11ALOGPS
logP1.16ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)13.73ChemAxon
pKa (Strongest Basic)-3.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity48.75 m³·mol⁻¹ChemAxon
Polarizability19.42 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+139.12532859911
AllCCS[M+H-H2O]+134.8732859911
AllCCS[M+Na]+144.23332859911
AllCCS[M+NH4]+143.0932859911
AllCCS[M-H]-141.14132859911
AllCCS[M+Na-2H]-142.52132859911
AllCCS[M+HCOO]-144.11332859911
DeepCCS[M+H]+139.7330932474
DeepCCS[M-H]-137.33430932474
DeepCCS[M-2H]-171.34630932474
DeepCCS[M+Na]+145.73230932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-8(9)-p-Menthen-1,2-diol 10V, Positive-QTOFsplash10-00di-0900000000-e36d66ff68de74ed77ca2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-8(9)-p-Menthen-1,2-diol 20V, Positive-QTOFsplash10-0fk9-3900000000-7182fbe31afa52740a252016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-8(9)-p-Menthen-1,2-diol 40V, Positive-QTOFsplash10-0lea-9100000000-151dcc92f673bd69d8b12016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-8(9)-p-Menthen-1,2-diol 10V, Negative-QTOFsplash10-014i-0900000000-e8c9bbfc6b520b4b26a22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-8(9)-p-Menthen-1,2-diol 20V, Negative-QTOFsplash10-014i-0900000000-d71c81abd032e02e02f82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-8(9)-p-Menthen-1,2-diol 40V, Negative-QTOFsplash10-0udi-7900000000-590fa6ceb6ba2b15002c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-8(9)-p-Menthen-1,2-diol 10V, Positive-QTOFsplash10-03mi-1900000000-278cfefd3631ef51abd32021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-8(9)-p-Menthen-1,2-diol 20V, Positive-QTOFsplash10-001i-9200000000-77819d6cdd10a633ab8c2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-8(9)-p-Menthen-1,2-diol 40V, Positive-QTOFsplash10-0159-9000000000-ab5615882fa120455a882021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-8(9)-p-Menthen-1,2-diol 10V, Negative-QTOFsplash10-014i-0900000000-87cc7895ef9cfe9770082021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-8(9)-p-Menthen-1,2-diol 20V, Negative-QTOFsplash10-014i-1900000000-e9f22e1ba1dab0d5fd212021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-8(9)-p-Menthen-1,2-diol 40V, Negative-QTOFsplash10-0gc0-4900000000-c75a90ac7e81c37fb0262021-10-21Wishart 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 IDFDB003886
KNApSAcK IDNot Available
Chemspider ID61404346
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound130762593
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