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Showing metabocard for cis-p-Menth-1-en-3-ol (HMDB0302767)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 20:31:59 UTC
Update Date2021-09-23 20:31:59 UTC
HMDB IDHMDB0302767
Secondary Accession NumbersNone
Metabolite Identification
Common Namecis-p-Menth-1-en-3-ol
DescriptionCis-p-menth-1-en-3-ol 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. Cis-p-menth-1-en-3-ol is slightly soluble (in water) and an extremely weak acidic compound (based on its pKa). Cis-p-menth-1-en-3-ol is a herbal tasting compound and can be found in a number of food items such as common oregano, nutmeg, peppermint, and rosemary, which makes cis-p-menth-1-en-3-ol a potential biomarker for the consumption of these food products.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302767 (cis-p-Menth-1-en-3-ol)


  Mrv0541 02241222492D          

 11 11  0  0  0  0            999 V2000
   -0.1882    1.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9026    0.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9026   -0.1946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1882   -0.6071    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5263   -0.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5263    0.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1882    1.8679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6171   -0.6071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1882   -1.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5263   -1.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9026   -1.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  6  1  0  0  0  0
  1  7  1  0  0  0  0
  3  8  1  1  0  0  0
  4  9  1  1  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
Download

3D MOL for HMDB0302767 (cis-p-Menth-1-en-3-ol)

HMDB0302767
     RDKit          3D
cis-p-Menth-1-en-3-ol
 29 29  0  0  0  0  0  0  0  0999 V2000
    3.6629    0.3200    0.6822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2745   -0.0342    0.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6259   -0.9845    0.9661 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2246   -1.2684    0.5056 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3213   -1.8783   -0.7252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5013    0.0450    0.4709 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9035   -0.0816   -0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5309    1.2896   -0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7084   -1.0420    0.7450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2290    1.1007   -0.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5794    0.6477   -0.8039 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8128    0.3767    1.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538    1.2909    0.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3230   -0.4613    0.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0861   -1.5207    1.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2867   -1.9537    1.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4961   -1.9012   -1.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6167    0.3693    1.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9135   -0.4306   -1.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5900    1.2036    0.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0279    1.9552    0.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4561    1.7890   -1.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3983   -2.0854    0.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7818   -0.9239    0.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5927   -0.8072    1.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4439    1.9849    0.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3331    1.4794   -1.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1147    1.5480   -1.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4852   -0.0267   -1.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  6 10  1  0
 10 11  1  0
 11  2  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  4 16  1  1
  5 17  1  0
  6 18  1  1
  7 19  1  0
  8 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
M  END
Download

3D SDF for HMDB0302767 (cis-p-Menth-1-en-3-ol)


  Mrv0541 02241222492D          

 11 11  0  0  0  0            999 V2000
   -0.1882    1.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9026    0.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9026   -0.1946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1882   -0.6071    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5263   -0.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5263    0.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1882    1.8679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6171   -0.6071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1882   -1.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5263   -1.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9026   -1.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  6  1  0  0  0  0
  1  7  1  0  0  0  0
  3  8  1  1  0  0  0
  4  9  1  1  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302767

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h6-7,9-11H,4-5H2,1-3H3/t9-,10-/m0/s1

> <INCHI_KEY>
HPOHAUWWDDPHRS-UWVGGRQHSA-N

> <FORMULA>
C10H18O

> <MOLECULAR_WEIGHT>
154.2493

> <EXACT_MASS>
154.135765198

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
19.05327095684219

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,6S)-3-methyl-6-(propan-2-yl)cyclohex-2-en-1-ol

> <ALOGPS_LOGP>
2.64

> <JCHEM_LOGP>
2.4146011256666675

> <ALOGPS_LOGS>
-1.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.763486870542224

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1526508428248317

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
48.141299999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.95e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,6S)-6-isopropyl-3-methylcyclohex-2-en-1-ol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0302767 (cis-p-Menth-1-en-3-ol)

HMDB0302767
     RDKit          3D
cis-p-Menth-1-en-3-ol
 29 29  0  0  0  0  0  0  0  0999 V2000
    3.6629    0.3200    0.6822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2745   -0.0342    0.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6259   -0.9845    0.9661 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2246   -1.2684    0.5056 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3213   -1.8783   -0.7252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5013    0.0450    0.4709 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9035   -0.0816   -0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5309    1.2896   -0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7084   -1.0420    0.7450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2290    1.1007   -0.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5794    0.6477   -0.8039 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8128    0.3767    1.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538    1.2909    0.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3230   -0.4613    0.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0861   -1.5207    1.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2867   -1.9537    1.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4961   -1.9012   -1.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6167    0.3693    1.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9135   -0.4306   -1.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5900    1.2036    0.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0279    1.9552    0.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4561    1.7890   -1.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3983   -2.0854    0.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7818   -0.9239    0.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5927   -0.8072    1.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4439    1.9849    0.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3331    1.4794   -1.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1147    1.5480   -1.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4852   -0.0267   -1.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  6 10  1  0
 10 11  1  0
 11  2  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  4 16  1  1
  5 17  1  0
  6 18  1  1
  7 19  1  0
  8 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
M  END
Download

PDB for HMDB0302767 (cis-p-Menth-1-en-3-ol)

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      -0.351   1.947   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.685   1.177   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.685  -0.363   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.351  -1.133   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.982  -0.363   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.982   1.177   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.351   3.487   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -3.019  -1.133   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.351  -2.673   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.982  -3.443   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.685  -3.443   0.000  0.00  0.00           C+0
CONECT    1    2    6    7                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    1                                                            
CONECT    8    3                                                            
CONECT    9    4   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0302767 (cis-p-Menth-1-en-3-ol)

COMPND    HMDB0302767
HETATM    1  C1  UNL     1       3.663   0.320   0.682  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.274  -0.034   0.304  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.626  -0.984   0.966  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.225  -1.268   0.506  1.00  0.00           C  
HETATM    5  O1  UNL     1       0.321  -1.878  -0.725  1.00  0.00           O  
HETATM    6  C5  UNL     1      -0.501   0.045   0.471  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.904  -0.082  -0.071  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.531   1.290  -0.059  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.708  -1.042   0.745  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.229   1.101  -0.285  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.579   0.648  -0.804  1.00  0.00           C  
HETATM   12  H1  UNL     1       3.813   0.377   1.767  1.00  0.00           H  
HETATM   13  H2  UNL     1       3.954   1.291   0.214  1.00  0.00           H  
HETATM   14  H3  UNL     1       4.323  -0.461   0.244  1.00  0.00           H  
HETATM   15  H4  UNL     1       2.086  -1.521   1.790  1.00  0.00           H  
HETATM   16  H5  UNL     1      -0.287  -1.954   1.212  1.00  0.00           H  
HETATM   17  H6  UNL     1      -0.496  -1.901  -1.251  1.00  0.00           H  
HETATM   18  H7  UNL     1      -0.617   0.369   1.546  1.00  0.00           H  
HETATM   19  H8  UNL     1      -1.913  -0.431  -1.124  1.00  0.00           H  
HETATM   20  H9  UNL     1      -3.590   1.204   0.216  1.00  0.00           H  
HETATM   21  H10 UNL     1      -2.028   1.955   0.692  1.00  0.00           H  
HETATM   22  H11 UNL     1      -2.456   1.789  -1.051  1.00  0.00           H  
HETATM   23  H12 UNL     1      -2.398  -2.085   0.506  1.00  0.00           H  
HETATM   24  H13 UNL     1      -3.782  -0.924   0.459  1.00  0.00           H  
HETATM   25  H14 UNL     1      -2.593  -0.807   1.819  1.00  0.00           H  
HETATM   26  H15 UNL     1       0.444   1.985   0.382  1.00  0.00           H  
HETATM   27  H16 UNL     1      -0.333   1.479  -1.169  1.00  0.00           H  
HETATM   28  H17 UNL     1       2.115   1.548  -1.151  1.00  0.00           H  
HETATM   29  H18 UNL     1       1.485  -0.027  -1.678  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    3   11
CONECT    3    4   15
CONECT    4    5    6   16
CONECT    5   17
CONECT    6    7   10   18
CONECT    7    8    9   19
CONECT    8   20   21   22
CONECT    9   23   24   25
CONECT   10   11   26   27
CONECT   11   28   29
END
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SMILES for HMDB0302767 (cis-p-Menth-1-en-3-ol)

CC(C)[C@@H]1CCC(C)=C[C@@H]1O
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INCHI for HMDB0302767 (cis-p-Menth-1-en-3-ol)

InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h6-7,9-11H,4-5H2,1-3H3/t9-,10-/m0/s1
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC10H18O
Average Molecular Weight154.2493
Monoisotopic Molecular Weight154.135765198
IUPAC Name(1R,6S)-3-methyl-6-(propan-2-yl)cyclohex-2-en-1-ol
Traditional Name(1R,6S)-6-isopropyl-3-methylcyclohex-2-en-1-ol
CAS Registry NumberNot Available
SMILES
CC(C)[C@@H]1CCC(C)=C[C@@H]1O
InChI Identifier
InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h6-7,9-11H,4-5H2,1-3H3/t9-,10-/m0/s1
InChI KeyHPOHAUWWDDPHRS-UWVGGRQHSA-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
  • Secondary alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
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
logP2.64ALOGPS
logP2.41ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)18.76ChemAxon
pKa (Strongest Basic)-1.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity48.14 m³·mol⁻¹ChemAxon
Polarizability19.05 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]+134.43932859911
AllCCS[M+H-H2O]+130.01832859911
AllCCS[M+Na]+139.74832859911
AllCCS[M+NH4]+138.5632859911
AllCCS[M-H]-139.19532859911
AllCCS[M+Na-2H]-140.84332859911
AllCCS[M+HCOO]-142.72532859911
DeepCCS[M+H]+141.07130932474
DeepCCS[M-H]-138.71330932474
DeepCCS[M-2H]-173.6930932474
DeepCCS[M+Na]+149.03330932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202213.2502 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.6 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2061.4 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid398.8 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid152.7 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid223.9 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid113.4 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid529.3 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid597.5 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)87.0 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1038.0 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid411.9 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1149.5 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid333.7 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid336.9 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate336.1 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA442.4 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water14.1 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-p-Menth-1-en-3-ol 10V, Positive-QTOFsplash10-052r-0900000000-917e171e2191244a64ab2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-p-Menth-1-en-3-ol 20V, Positive-QTOFsplash10-052r-6900000000-7d7fb0876e528e9710372016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-p-Menth-1-en-3-ol 40V, Positive-QTOFsplash10-0ldi-9200000000-b6d137b6d4bb59d2cf9a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-p-Menth-1-en-3-ol 10V, Negative-QTOFsplash10-0udi-0900000000-a5617271f43eb4869ff62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-p-Menth-1-en-3-ol 20V, Negative-QTOFsplash10-0udi-0900000000-f9c51db75587dec724b72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-p-Menth-1-en-3-ol 40V, Negative-QTOFsplash10-0m50-5900000000-1d26ccc0f7cac3e073982016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-p-Menth-1-en-3-ol 10V, Positive-QTOFsplash10-06rb-7900000000-26dd9f475880a4f8c17d2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-p-Menth-1-en-3-ol 20V, Positive-QTOFsplash10-00l7-9100000000-9ea64a3decb4f085d5772021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-p-Menth-1-en-3-ol 40V, Positive-QTOFsplash10-0006-9000000000-8a54d25973fc45d0ab602021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-p-Menth-1-en-3-ol 10V, Negative-QTOFsplash10-0udi-0900000000-d2363ae8d4dbdcccda802021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-p-Menth-1-en-3-ol 20V, Negative-QTOFsplash10-0udi-0900000000-337861c6002488db5bdf2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-p-Menth-1-en-3-ol 40V, Negative-QTOFsplash10-014i-9400000000-183819e8c30c93ac2cdb2021-10-21Wishart 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 IDFDB006161
KNApSAcK IDC00053008
Chemspider ID77171
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound85567
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