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Showing metabocard for trans-p-Menthane-1,8-diol (HMDB0035595)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 20:36:14 UTC
Update Date2022-03-07 02:54:34 UTC
HMDB IDHMDB0035595
Secondary Accession Numbers
  • HMDB35595
Metabolite Identification
Common Nametrans-p-Menthane-1,8-diol
Descriptiontrans-p-Menthane-1,8-diol, also known as terpin, titanium (+4) salt or emetine hydrochloride, 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 a small amount of articles have been published on trans-p-Menthane-1,8-diol.
Structure
Data?1563862742
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0035595 (trans-p-Menthane-1,8-diol)


  Mrv0541 05061308422D          

 12 12  0  0  0  0            999 V2000
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842    1.8695    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
    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    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  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  8  1  0  0  0  0
 10  3  1  0  0  0  0
 10  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
M  END
Download

3D MOL for HMDB0035595 (trans-p-Menthane-1,8-diol)

HMDB0035595
     RDKit          3D
trans-p-Menthane-1,8-diol
 32 32  0  0  0  0  0  0  0  0999 V2000
    3.6127    0.2571    0.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1238    0.3855   -0.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9030    1.2112   -1.3514 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5573   -0.9919   -0.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1098   -0.6904   -1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6354   -0.4109    0.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1094   -0.1944   -0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4220    0.9532   -0.9236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7635   -1.4501   -0.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7433    0.0335    1.1986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0540    0.7549    0.9217 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4271    0.7940    0.9786 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2270    0.2473   -0.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9193    1.1597    0.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8061   -0.6179    0.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8469    2.1581   -1.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5518   -1.6512    0.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0811   -1.3954   -1.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1119    0.1995   -1.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2991   -1.5207   -1.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5442   -1.3275    0.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4940    1.8863   -0.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6902    1.1527   -1.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4034    0.7353   -1.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4259   -1.6201   -1.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8628   -1.2783   -0.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5629   -2.3305    0.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9433   -0.8440    1.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4308    0.7106    1.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4192    1.7144    0.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7405    1.8337    1.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7850    0.1363    1.7975 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
  7 10  1  0
  6 11  1  0
 11 12  1  0
 12  2  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  8 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
 12 31  1  0
 12 32  1  0
M  END
Download

3D SDF for HMDB0035595 (trans-p-Menthane-1,8-diol)


  Mrv0541 05061308422D          

 12 12  0  0  0  0            999 V2000
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842    1.8695    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
    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    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  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  8  1  0  0  0  0
 10  3  1  0  0  0  0
 10  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035595

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(O)C1CCC(C)(O)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C10H20O2/c1-9(2,11)8-4-6-10(3,12)7-5-8/h8,11-12H,4-7H2,1-3H3

> <INCHI_KEY>
RBNWAMSGVWEHFP-UHFFFAOYSA-N

> <FORMULA>
C10H20O2

> <MOLECULAR_WEIGHT>
172.2646

> <EXACT_MASS>
172.146329884

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
20.246583829993437

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(2-hydroxypropan-2-yl)-1-methylcyclohexan-1-ol

> <ALOGPS_LOGP>
1.85

> <JCHEM_LOGP>
1.1867160339999994

> <ALOGPS_LOGS>
-1.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.29474370268587

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.926789728476702

> <JCHEM_PKA_STRONGEST_BASIC>
-0.692307529679422

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
49.37099999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.31e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
terpin

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0035595 (trans-p-Menthane-1,8-diol)

HMDB0035595
     RDKit          3D
trans-p-Menthane-1,8-diol
 32 32  0  0  0  0  0  0  0  0999 V2000
    3.6127    0.2571    0.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1238    0.3855   -0.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9030    1.2112   -1.3514 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5573   -0.9919   -0.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1098   -0.6904   -1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6354   -0.4109    0.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1094   -0.1944   -0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4220    0.9532   -0.9236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7635   -1.4501   -0.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7433    0.0335    1.1986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0540    0.7549    0.9217 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4271    0.7940    0.9786 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2270    0.2473   -0.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9193    1.1597    0.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8061   -0.6179    0.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8469    2.1581   -1.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5518   -1.6512    0.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0811   -1.3954   -1.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1119    0.1995   -1.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2991   -1.5207   -1.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5442   -1.3275    0.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4940    1.8863   -0.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6902    1.1527   -1.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4034    0.7353   -1.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4259   -1.6201   -1.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8628   -1.2783   -0.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5629   -2.3305    0.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9433   -0.8440    1.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4308    0.7106    1.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4192    1.7144    0.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7405    1.8337    1.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7850    0.1363    1.7975 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
  7 10  1  0
  6 11  1  0
 11 12  1  0
 12  2  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  8 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
 12 31  1  0
 12 32  1  0
M  END
Download

PDB for HMDB0035595 (trans-p-Menthane-1,8-diol)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       1.334  -3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.874  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.344   3.490   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       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -2.310   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      -0.206  -2.310   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       2.324   3.490   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2    9                                                            
CONECT    3   10                                                            
CONECT    4    6    8                                                       
CONECT    5    7    8                                                       
CONECT    6    4   10                                                       
CONECT    7    5   10                                                       
CONECT    8    4    5    9                                                  
CONECT    9    1    2    8   11                                             
CONECT   10    3    6    7   12                                             
CONECT   11    9                                                            
CONECT   12   10                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for HMDB0035595 (trans-p-Menthane-1,8-diol)

COMPND    HMDB0035595
HETATM    1  C1  UNL     1       3.613   0.257   0.046  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.124   0.385  -0.276  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.903   1.211  -1.351  1.00  0.00           O  
HETATM    4  C3  UNL     1       1.557  -0.992  -0.654  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.110  -0.690  -1.070  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.635  -0.411   0.205  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.109  -0.194  -0.022  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.422   0.953  -0.924  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.763  -1.450  -0.604  1.00  0.00           C  
HETATM   10  O2  UNL     1      -2.743   0.034   1.199  1.00  0.00           O  
HETATM   11  C9  UNL     1      -0.054   0.755   0.922  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.427   0.794   0.979  1.00  0.00           C  
HETATM   13  H1  UNL     1       4.227   0.247  -0.884  1.00  0.00           H  
HETATM   14  H2  UNL     1       3.919   1.160   0.616  1.00  0.00           H  
HETATM   15  H3  UNL     1       3.806  -0.618   0.678  1.00  0.00           H  
HETATM   16  H4  UNL     1       1.847   2.158  -1.158  1.00  0.00           H  
HETATM   17  H5  UNL     1       1.552  -1.651   0.231  1.00  0.00           H  
HETATM   18  H6  UNL     1       2.081  -1.395  -1.523  1.00  0.00           H  
HETATM   19  H7  UNL     1       0.112   0.200  -1.751  1.00  0.00           H  
HETATM   20  H8  UNL     1      -0.299  -1.521  -1.646  1.00  0.00           H  
HETATM   21  H9  UNL     1      -0.544  -1.327   0.837  1.00  0.00           H  
HETATM   22  H10 UNL     1      -2.494   1.886  -0.299  1.00  0.00           H  
HETATM   23  H11 UNL     1      -1.690   1.153  -1.705  1.00  0.00           H  
HETATM   24  H12 UNL     1      -3.403   0.735  -1.422  1.00  0.00           H  
HETATM   25  H13 UNL     1      -2.426  -1.620  -1.647  1.00  0.00           H  
HETATM   26  H14 UNL     1      -3.863  -1.278  -0.558  1.00  0.00           H  
HETATM   27  H15 UNL     1      -2.563  -2.330   0.051  1.00  0.00           H  
HETATM   28  H16 UNL     1      -2.943  -0.844   1.643  1.00  0.00           H  
HETATM   29  H17 UNL     1      -0.431   0.711   1.986  1.00  0.00           H  
HETATM   30  H18 UNL     1      -0.419   1.714   0.509  1.00  0.00           H  
HETATM   31  H19 UNL     1       1.741   1.834   1.222  1.00  0.00           H  
HETATM   32  H20 UNL     1       1.785   0.136   1.797  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3    4   12
CONECT    3   16
CONECT    4    5   17   18
CONECT    5    6   19   20
CONECT    6    7   11   21
CONECT    7    8    9   10
CONECT    8   22   23   24
CONECT    9   25   26   27
CONECT   10   28
CONECT   11   12   29   30
CONECT   12   31   32
END
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SMILES for HMDB0035595 (trans-p-Menthane-1,8-diol)

CC(C)(O)C1CCC(C)(O)CC1
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INCHI for HMDB0035595 (trans-p-Menthane-1,8-diol)

InChI=1S/C10H20O2/c1-9(2,11)8-4-6-10(3,12)7-5-8/h8,11-12H,4-7H2,1-3H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Emetine hydrochlorideHMDB
trans-p-Menthan-1,8-diolHMDB
Terpin, titanium (+4) saltHMDB
GeranodyleHMDB
2-(2'-Hydroxypropan-2'-yl)-5-methylcyclohexanolHMDB
2-Hydroxy-alpha,alpha,4-trimethylcyclohexanemethanolHMDB
Terpin hydrateHMDB
Para-menthane-3,8-diolHMDB
Terpin, monohydrate(cis)-isomerHMDB
p-Menthane-1,8-diolHMDB
p-Menthane-3,8-diolHMDB
TerpinHMDB
Chemical FormulaC10H20O2
Average Molecular Weight172.2646
Monoisotopic Molecular Weight172.146329884
IUPAC Name4-(2-hydroxypropan-2-yl)-1-methylcyclohexan-1-ol
Traditional Nameterpin
CAS Registry Number565-50-4
SMILES
CC(C)(O)C1CCC(C)(O)CC1
InChI Identifier
InChI=1S/C10H20O2/c1-9(2,11)8-4-6-10(3,12)7-5-8/h8,11-12H,4-7H2,1-3H3
InChI KeyRBNWAMSGVWEHFP-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
  • Cyclohexanol
  • Tertiary alcohol
  • Cyclic alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point158 - 159 °CNot Available
Boiling Point265.00 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility1 mg/mL at 20 °CNot Available
LogP1.070 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility8.31 g/LALOGPS
logP1.85ALOGPS
logP1.19ChemAxon
logS-1.3ALOGPS
pKa (Strongest Acidic)18.93ChemAxon
pKa (Strongest Basic)-0.69ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity49.37 m³·mol⁻¹ChemAxon
Polarizability20.25 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
DarkChem[M+H]+141.78231661259
DarkChem[M-H]-135.77731661259
DeepCCS[M+H]+141.75130932474
DeepCCS[M-H]-138.64430932474
DeepCCS[M-2H]-175.52630932474
DeepCCS[M+Na]+151.06430932474
AllCCS[M+H]+138.932859911
AllCCS[M+H-H2O]+134.732859911
AllCCS[M+NH4]+142.832859911
AllCCS[M+Na]+144.032859911
AllCCS[M-H]-143.432859911
AllCCS[M+Na-2H]-144.932859911
AllCCS[M+HCOO]-146.632859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. 2.97 minutes32390414
Predicted by Siyang on May 30, 202211.6105 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.13 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1917.4 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid305.4 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid144.7 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid169.8 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid124.5 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid604.3 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 Acid619.0 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)84.7 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid890.5 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid331.8 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1088.2 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid364.0 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid322.7 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate419.8 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA471.7 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water50.6 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
trans-p-Menthane-1,8-diolCC(C)(O)C1CCC(C)(O)CC12171.3Standard polar33892256
trans-p-Menthane-1,8-diolCC(C)(O)C1CCC(C)(O)CC11273.0Standard non polar33892256
trans-p-Menthane-1,8-diolCC(C)(O)C1CCC(C)(O)CC11318.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
trans-p-Menthane-1,8-diol,1TMS,isomer #1CC1(O)CCC(C(C)(C)O[Si](C)(C)C)CC11465.8Semi standard non polar33892256
trans-p-Menthane-1,8-diol,1TMS,isomer #2CC1(O[Si](C)(C)C)CCC(C(C)(C)O)CC11485.1Semi standard non polar33892256
trans-p-Menthane-1,8-diol,2TMS,isomer #1CC1(O[Si](C)(C)C)CCC(C(C)(C)O[Si](C)(C)C)CC11542.0Semi standard non polar33892256
trans-p-Menthane-1,8-diol,1TBDMS,isomer #1CC1(O)CCC(C(C)(C)O[Si](C)(C)C(C)(C)C)CC11697.6Semi standard non polar33892256
trans-p-Menthane-1,8-diol,1TBDMS,isomer #2CC1(O[Si](C)(C)C(C)(C)C)CCC(C(C)(C)O)CC11707.6Semi standard non polar33892256
trans-p-Menthane-1,8-diol,2TBDMS,isomer #1CC1(O[Si](C)(C)C(C)(C)C)CCC(C(C)(C)O[Si](C)(C)C(C)(C)C)CC11992.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - trans-p-Menthane-1,8-diol GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-9400000000-4d75197f266e6b0aa70f2016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - trans-p-Menthane-1,8-diol GC-MS (2 TMS) - 70eV, Positivesplash10-0fai-4924000000-e270e01b5a04f7ecddcb2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - trans-p-Menthane-1,8-diol 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 - trans-p-Menthane-1,8-diol 10V, Positive-QTOFsplash10-0ab9-0900000000-93128cddee10fd3151ad2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-p-Menthane-1,8-diol 20V, Positive-QTOFsplash10-0a4s-3900000000-64f7c7a52948f45f06e12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-p-Menthane-1,8-diol 40V, Positive-QTOFsplash10-00ks-9500000000-ec922af015557f4afff02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-p-Menthane-1,8-diol 10V, Negative-QTOFsplash10-00di-0900000000-af56c59ee6ab6cb274c12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-p-Menthane-1,8-diol 20V, Negative-QTOFsplash10-0fk9-1900000000-d2509996b39e18df61122016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-p-Menthane-1,8-diol 40V, Negative-QTOFsplash10-03dj-5900000000-2e927a3983b03d0fd1922016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-p-Menthane-1,8-diol 10V, Negative-QTOFsplash10-00di-0900000000-32a821d6dcec9c6d8f8f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-p-Menthane-1,8-diol 20V, Negative-QTOFsplash10-00di-0900000000-a3bfb722e34b4a8b8f052021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-p-Menthane-1,8-diol 40V, Negative-QTOFsplash10-00di-5900000000-ae7c494305fbab8ed7d52021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-p-Menthane-1,8-diol 10V, Positive-QTOFsplash10-052r-1900000000-3530ec21447ec3b9901e2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-p-Menthane-1,8-diol 20V, Positive-QTOFsplash10-0002-9300000000-c8fbaad7ba0756fb340d2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-p-Menthane-1,8-diol 40V, Positive-QTOFsplash10-00lr-9000000000-40d54f5befeaf62262572021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • 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 IDFDB005516
KNApSAcK IDC00010893
Chemspider ID6399
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6651
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1126811
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.