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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:36:14 UTC

Update Date

2022-03-07 02:54:34 UTC

HMDB ID

HMDB0035595

Secondary Accession Numbers

HMDB35595

Metabolite Identification

Common Name

trans-p-Menthane-1,8-diol

Description

trans-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

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

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

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

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

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

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

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Emetine hydrochloride	HMDB
trans-p-Menthan-1,8-diol	HMDB
Terpin, titanium (+4) salt	HMDB
Geranodyle	HMDB
2-(2'-Hydroxypropan-2'-yl)-5-methylcyclohexanol	HMDB
2-Hydroxy-alpha,alpha,4-trimethylcyclohexanemethanol	HMDB
Terpin hydrate	HMDB
Para-menthane-3,8-diol	HMDB
Terpin, monohydrate(cis)-isomer	HMDB
p-Menthane-1,8-diol	HMDB
p-Menthane-3,8-diol	HMDB
Terpin	HMDB

Chemical Formula

C₁₀H₂₀O₂

Average Molecular Weight

172.2646

Monoisotopic Molecular Weight

172.146329884

IUPAC Name

4-(2-hydroxypropan-2-yl)-1-methylcyclohexan-1-ol

Traditional Name

terpin

CAS Registry Number

565-50-4

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 Key

RBNWAMSGVWEHFP-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.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Menthane 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 Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035595)

Source

Endogenous

Endogenous (HMDB: HMDB0035595)

Plant

Plant (HMDB: HMDB0035595)

Animal

Animal (HMDB: HMDB0035595)

Exogenous

Food

Food (HMDB: HMDB0035595)

Herb and spice

Herb

Fennel (FooDB: FOOD00082)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0035595)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0035595)

Lipid metabolism pathway (HMDB: HMDB0035595)

Cellular process

Cell signaling (HMDB: HMDB0035595)

Biochemical process

Lipid transport (HMDB: HMDB0035595)

Role

Biological role

Energy source (HMDB: HMDB0035595)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035595)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	158 - 159 °C	Not Available
Boiling Point	265.00 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	1 mg/mL at 20 °C	Not Available
LogP	1.070 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	8.31 g/L	ALOGPS
logP	1.85	ALOGPS
logP	1.19	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	18.93	ChemAxon
pKa (Strongest Basic)	-0.69	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	49.37 m³·mol⁻¹	ChemAxon
Polarizability	20.25 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	141.782	31661259
DarkChem	[M-H]-	135.777	31661259
DeepCCS	[M+H]+	141.751	30932474
DeepCCS	[M-H]-	138.644	30932474
DeepCCS	[M-2H]-	175.526	30932474
DeepCCS	[M+Na]+	151.064	30932474
AllCCS	[M+H]+	138.9	32859911
AllCCS	[M+H-H2O]+	134.7	32859911
AllCCS	[M+NH4]+	142.8	32859911
AllCCS	[M+Na]+	144.0	32859911
AllCCS	[M-H]-	143.4	32859911
AllCCS	[M+Na-2H]-	144.9	32859911
AllCCS	[M+HCOO]-	146.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
trans-p-Menthane-1,8-diol	CC(C)(O)C1CCC(C)(O)CC1	2171.3	Standard polar	33892256
trans-p-Menthane-1,8-diol	CC(C)(O)C1CCC(C)(O)CC1	1273.0	Standard non polar	33892256
trans-p-Menthane-1,8-diol	CC(C)(O)C1CCC(C)(O)CC1	1318.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
trans-p-Menthane-1,8-diol,1TMS,isomer #1	CC1(O)CCC(C(C)(C)O[Si](C)(C)C)CC1	1465.8	Semi standard non polar	33892256
trans-p-Menthane-1,8-diol,1TMS,isomer #2	CC1(O[Si](C)(C)C)CCC(C(C)(C)O)CC1	1485.1	Semi standard non polar	33892256
trans-p-Menthane-1,8-diol,2TMS,isomer #1	CC1(O[Si](C)(C)C)CCC(C(C)(C)O[Si](C)(C)C)CC1	1542.0	Semi standard non polar	33892256
trans-p-Menthane-1,8-diol,1TBDMS,isomer #1	CC1(O)CCC(C(C)(C)O[Si](C)(C)C(C)(C)C)CC1	1697.6	Semi standard non polar	33892256
trans-p-Menthane-1,8-diol,1TBDMS,isomer #2	CC1(O[Si](C)(C)C(C)(C)C)CCC(C(C)(C)O)CC1	1707.6	Semi standard non polar	33892256
trans-p-Menthane-1,8-diol,2TBDMS,isomer #1	CC1(O[Si](C)(C)C(C)(C)C)CCC(C(C)(C)O[Si](C)(C)C(C)(C)C)CC1	1992.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - trans-p-Menthane-1,8-diol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9400000000-4d75197f266e6b0aa70f	2016-09-22	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - trans-p-Menthane-1,8-diol GC-MS (2 TMS) - 70eV, Positive	splash10-0fai-4924000000-e270e01b5a04f7ecddcb	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - trans-p-Menthane-1,8-diol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-p-Menthane-1,8-diol 10V, Positive-QTOF	splash10-0ab9-0900000000-93128cddee10fd3151ad	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-p-Menthane-1,8-diol 20V, Positive-QTOF	splash10-0a4s-3900000000-64f7c7a52948f45f06e1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-p-Menthane-1,8-diol 40V, Positive-QTOF	splash10-00ks-9500000000-ec922af015557f4afff0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-p-Menthane-1,8-diol 10V, Negative-QTOF	splash10-00di-0900000000-af56c59ee6ab6cb274c1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-p-Menthane-1,8-diol 20V, Negative-QTOF	splash10-0fk9-1900000000-d2509996b39e18df6112	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-p-Menthane-1,8-diol 40V, Negative-QTOF	splash10-03dj-5900000000-2e927a3983b03d0fd192	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-p-Menthane-1,8-diol 10V, Negative-QTOF	splash10-00di-0900000000-32a821d6dcec9c6d8f8f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-p-Menthane-1,8-diol 20V, Negative-QTOF	splash10-00di-0900000000-a3bfb722e34b4a8b8f05	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-p-Menthane-1,8-diol 40V, Negative-QTOF	splash10-00di-5900000000-ae7c494305fbab8ed7d5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-p-Menthane-1,8-diol 10V, Positive-QTOF	splash10-052r-1900000000-3530ec21447ec3b9901e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-p-Menthane-1,8-diol 20V, Positive-QTOF	splash10-0002-9300000000-c8fbaad7ba0756fb340d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-p-Menthane-1,8-diol 40V, Positive-QTOF	splash10-00lr-9000000000-40d54f5befeaf6226257	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB005516

KNApSAcK ID

C00010893

Chemspider ID

6399

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6651

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1126811

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
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 ]
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 ]
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 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

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

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

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

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

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

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

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

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

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

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

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

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra