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Showing metabocard for (±)-Isomenthol (HMDB0303820)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 04:53:07 UTC
Update Date2021-09-24 04:53:07 UTC
HMDB IDHMDB0303820
Secondary Accession NumbersNone
Metabolite Identification
Common Name(±)-Isomenthol
Description(±)-isomenthol is a member of the class of compounds known as menthane monoterpenoids. Menthane monoterpenoids 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 (±)-isomenthol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). (±)-isomenthol can be found in a number of food items such as cabbage, peppermint, sunflower, and white cabbage, which makes (±)-isomenthol a potential biomarker for the consumption of these food products.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303820 ((±)-Isomenthol)


  Mrv0541 02241221592D          

 11 11  0  0  0  0            999 V2000
    1.2080    1.3848    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4936    0.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4936    0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080   -0.2652    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9225    0.1473    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9225    0.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080    2.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080   -1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9225   -1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4936   -1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6370   -0.2652    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  6  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  5 11  1  1  0  0  0
M  END
Download

3D MOL for HMDB0303820 ((±)-Isomenthol)

HMDB0303820
     RDKit          3D
(±)-Isomenthol
 31 31  0  0  0  0  0  0  0  0999 V2000
   -3.0016    0.1080   -0.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9767    0.6488    0.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4777    0.3381    1.7887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7153   -0.1152    0.1759 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4095    0.3254    1.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4763   -0.7628    0.8981 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1562   -0.4541   -0.4250 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4429    0.2838   -0.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2698    0.4000   -1.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1816   -0.0255   -1.2329 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2452   -1.2869   -1.8252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4671   -0.2986   -1.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4916   -0.7770   -0.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7474    0.8740   -0.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8626    1.7435    0.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0151    1.1041    2.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1232   -0.6605    2.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5784    0.3753    1.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9172   -1.1775    0.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0854    0.3324    2.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8389    1.2882    0.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9799   -1.7531    0.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1596   -0.7838    1.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3849   -1.3997   -0.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5930    1.1345   -0.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2919   -0.4070   -0.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4431    0.6454    0.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970    0.2296   -2.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4032    1.4883   -1.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7453    0.7295   -1.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0145   -1.2852   -2.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  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
 10  4  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  1
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  6
  8 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
 10 30  1  6
 11 31  1  0
M  END
Download

3D SDF for HMDB0303820 ((±)-Isomenthol)


  Mrv0541 02241221592D          

 11 11  0  0  0  0            999 V2000
    1.2080    1.3848    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4936    0.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4936    0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080   -0.2652    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9225    0.1473    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9225    0.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080    2.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080   -1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9225   -1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4936   -1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6370   -0.2652    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  6  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  5 11  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0303820

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9-,10+/m0/s1

> <INCHI_KEY>
NOOLISFMXDJSKH-LPEHRKFASA-N

> <FORMULA>
C10H20O

> <MOLECULAR_WEIGHT>
156.2652

> <EXACT_MASS>
156.151415262

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
19.41886687482767

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,5S)-5-methyl-2-(propan-2-yl)cyclohexan-1-ol

> <ALOGPS_LOGP>
2.68

> <JCHEM_LOGP>
2.6642731470000007

> <ALOGPS_LOGS>
-2.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.54964736878105

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8087842408951696

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
47.445299999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.58e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S)-menthol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0303820 ((±)-Isomenthol)

HMDB0303820
     RDKit          3D
(±)-Isomenthol
 31 31  0  0  0  0  0  0  0  0999 V2000
   -3.0016    0.1080   -0.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9767    0.6488    0.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4777    0.3381    1.7887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7153   -0.1152    0.1759 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4095    0.3254    1.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4763   -0.7628    0.8981 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1562   -0.4541   -0.4250 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4429    0.2838   -0.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2698    0.4000   -1.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1816   -0.0255   -1.2329 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2452   -1.2869   -1.8252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4671   -0.2986   -1.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4916   -0.7770   -0.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7474    0.8740   -0.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8626    1.7435    0.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0151    1.1041    2.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1232   -0.6605    2.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5784    0.3753    1.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9172   -1.1775    0.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0854    0.3324    2.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8389    1.2882    0.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9799   -1.7531    0.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1596   -0.7838    1.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3849   -1.3997   -0.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5930    1.1345   -0.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2919   -0.4070   -0.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4431    0.6454    0.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970    0.2296   -2.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4032    1.4883   -1.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7453    0.7295   -1.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0145   -1.2852   -2.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  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
 10  4  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  1
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  6
  8 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
 10 30  1  6
 11 31  1  0
M  END
Download

PDB for HMDB0303820 ((±)-Isomenthol)

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       2.255   2.585   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.921   1.815   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.921   0.275   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.255  -0.495   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.589   0.275   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.589   1.815   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.255   4.125   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.255  -2.035   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.589  -2.805   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.921  -2.805   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.922  -0.495   0.000  0.00  0.00           O+0
CONECT    1    2    6    7                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6   11                                                  
CONECT    6    1    5                                                       
CONECT    7    1                                                            
CONECT    8    4    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    5                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0303820 ((±)-Isomenthol)

COMPND    HMDB0303820
HETATM    1  C1  UNL     1      -3.002   0.108  -0.595  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.977   0.649   0.380  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.478   0.338   1.789  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.715  -0.115   0.176  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.409   0.325   1.097  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.476  -0.763   0.898  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.156  -0.454  -0.425  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.443   0.284  -0.074  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.270   0.400  -1.279  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.182  -0.025  -1.233  1.00  0.00           C  
HETATM   11  O1  UNL     1      -0.245  -1.287  -1.825  1.00  0.00           O  
HETATM   12  H1  UNL     1      -2.467  -0.299  -1.478  1.00  0.00           H  
HETATM   13  H2  UNL     1      -3.492  -0.777  -0.107  1.00  0.00           H  
HETATM   14  H3  UNL     1      -3.747   0.874  -0.883  1.00  0.00           H  
HETATM   15  H4  UNL     1      -1.863   1.744   0.248  1.00  0.00           H  
HETATM   16  H5  UNL     1      -2.015   1.104   2.456  1.00  0.00           H  
HETATM   17  H6  UNL     1      -2.123  -0.660   2.105  1.00  0.00           H  
HETATM   18  H7  UNL     1      -3.578   0.375   1.852  1.00  0.00           H  
HETATM   19  H8  UNL     1      -0.917  -1.178   0.446  1.00  0.00           H  
HETATM   20  H9  UNL     1       0.085   0.332   2.162  1.00  0.00           H  
HETATM   21  H10 UNL     1       0.839   1.288   0.834  1.00  0.00           H  
HETATM   22  H11 UNL     1       0.980  -1.753   0.760  1.00  0.00           H  
HETATM   23  H12 UNL     1       2.160  -0.784   1.744  1.00  0.00           H  
HETATM   24  H13 UNL     1       2.385  -1.400  -0.981  1.00  0.00           H  
HETATM   25  H14 UNL     1       3.593   1.134  -0.783  1.00  0.00           H  
HETATM   26  H15 UNL     1       4.292  -0.407  -0.184  1.00  0.00           H  
HETATM   27  H16 UNL     1       3.443   0.645   0.971  1.00  0.00           H  
HETATM   28  H17 UNL     1       1.597   0.230  -2.347  1.00  0.00           H  
HETATM   29  H18 UNL     1       1.403   1.488  -1.116  1.00  0.00           H  
HETATM   30  H19 UNL     1      -0.745   0.730  -1.843  1.00  0.00           H  
HETATM   31  H20 UNL     1       0.014  -1.285  -2.764  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    4   15
CONECT    3   16   17   18
CONECT    4    5   10   19
CONECT    5    6   20   21
CONECT    6    7   22   23
CONECT    7    8    9   24
CONECT    8   25   26   27
CONECT    9   10   28   29
CONECT   10   11   30
CONECT   11   31
END
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SMILES for HMDB0303820 ((±)-Isomenthol)

CC(C)[C@@H]1CC[C@H](C)C[C@H]1O
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INCHI for HMDB0303820 ((±)-Isomenthol)

InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9-,10+/m0/s1
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC10H20O
Average Molecular Weight156.2652
Monoisotopic Molecular Weight156.151415262
IUPAC Name(1R,2S,5S)-5-methyl-2-(propan-2-yl)cyclohexan-1-ol
Traditional Name(1S,2R,5S)-menthol
CAS Registry NumberNot Available
SMILES
CC(C)[C@@H]1CC[C@H](C)C[C@H]1O
InChI Identifier
InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9-,10+/m0/s1
InChI KeyNOOLISFMXDJSKH-LPEHRKFASA-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
  • Cyclic alcohol
  • Secondary alcohol
  • 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
Role
Biological role
Physical Properties
StateSolid
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
logP2.68ALOGPS
logP2.66ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)19.55ChemAxon
pKa (Strongest Basic)-0.81ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity47.45 m³·mol⁻¹ChemAxon
Polarizability19.42 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+135.77732859911
AllCCS[M+H-H2O]+131.42932859911
AllCCS[M+Na]+140.99832859911
AllCCS[M+NH4]+139.82932859911
AllCCS[M-H]-141.27932859911
AllCCS[M+Na-2H]-142.99532859911
AllCCS[M+HCOO]-144.95332859911
DeepCCS[M+H]+142.65630932474
DeepCCS[M-H]-140.29830932474
DeepCCS[M-2H]-174.76730932474
DeepCCS[M+Na]+149.77430932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-Isomenthol 10V, Positive-QTOFsplash10-052r-0900000000-0c54797416987a09fdc72019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-Isomenthol 20V, Positive-QTOFsplash10-0a4r-6900000000-bd03de53003ab3ad94c32019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-Isomenthol 40V, Positive-QTOFsplash10-0a4i-9100000000-cdad8953e5a863785f4c2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-Isomenthol 10V, Negative-QTOFsplash10-0a4i-0900000000-35bb57f3b1e1db7e05312019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-Isomenthol 20V, Negative-QTOFsplash10-0a4i-0900000000-6f5b57bb56920ed10bd22019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-Isomenthol 40V, Negative-QTOFsplash10-0bvr-5900000000-291ecb7fa19007ee756b2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-Isomenthol 10V, Positive-QTOFsplash10-05mk-9800000000-bb8a9e58bdc61e2654e62021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-Isomenthol 20V, Positive-QTOFsplash10-053e-9100000000-6405f7fe35f6f6bdc8c52021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-Isomenthol 40V, Positive-QTOFsplash10-0006-9000000000-fee5c7d55bf523973cbf2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-Isomenthol 10V, Negative-QTOFsplash10-0a4i-0900000000-f6034c6a8245c68a37ac2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-Isomenthol 20V, Negative-QTOFsplash10-0a4i-0900000000-7efa42d43b7858e2c2ce2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-Isomenthol 40V, Negative-QTOFsplash10-0zfr-0900000000-b6eef0a7f66ac7e97e782021-10-21Wishart 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 IDFDB021835
KNApSAcK IDNot Available
Chemspider ID4937713
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
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