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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:15:50 UTC

Update Date

2022-03-07 02:55:09 UTC

HMDB ID

HMDB0037021

Secondary Accession Numbers

HMDB37021

Metabolite Identification

Common Name

trans-p-Menth-2-ene-1,4-diol

Description

trans-p-Menth-2-ene-1,4-diol belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes. Based on a literature review a small amount of articles have been published on trans-p-Menth-2-ene-1,4-diol.

Structure

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

HMDB0037021
     RDKit          3D
trans-p-Menth-2-ene-1,4-diol
 30 30  0  0  0  0  0  0  0  0999 V2000
    2.1548   -1.5636   -0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1266   -0.1181    0.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0949    0.6450   -0.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7151    0.4535    0.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8349    1.7916    0.6806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0870   -0.3174    1.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4115   -0.4434    1.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0526    0.2313   -0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3845   -0.4936   -0.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4193    1.5494    0.3355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2635    0.1738   -1.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1969    0.4224   -1.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0243   -2.0328    0.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2618   -2.1294    0.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2971   -1.6913   -1.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4259   -0.0894    1.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6232    1.3767    0.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8803    0.0043   -0.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6463    1.2212   -1.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1112    2.0691    1.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3945   -0.8122    2.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9696   -1.0190    1.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2145   -1.5648   -0.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9725   -0.0034   -1.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9669   -0.4788    0.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1555    1.7788   -0.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7475    0.8363   -2.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3802   -0.8663   -1.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4240    1.3978   -1.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8129   -0.3274   -1.7073 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
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
 11 12  1  0
 12  4  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  3 19  1  0
  5 20  1  0
  6 21  1  0
  7 22  1  0
  9 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 12 29  1  0
 12 30  1  0
M  END

HMDB0037021
     RDKit          3D
trans-p-Menth-2-ene-1,4-diol
 30 30  0  0  0  0  0  0  0  0999 V2000
    2.1548   -1.5636   -0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1266   -0.1181    0.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0949    0.6450   -0.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7151    0.4535    0.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8349    1.7916    0.6806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0870   -0.3174    1.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4115   -0.4434    1.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0526    0.2313   -0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3845   -0.4936   -0.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4193    1.5494    0.3355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2635    0.1738   -1.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1969    0.4224   -1.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0243   -2.0328    0.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2618   -2.1294    0.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2971   -1.6913   -1.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4259   -0.0894    1.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6232    1.3767    0.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8803    0.0043   -0.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6463    1.2212   -1.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1112    2.0691    1.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3945   -0.8122    2.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9696   -1.0190    1.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2145   -1.5648   -0.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9725   -0.0034   -1.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9669   -0.4788    0.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1555    1.7788   -0.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7475    0.8363   -2.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3802   -0.8663   -1.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4240    1.3978   -1.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8129   -0.3274   -1.7073 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
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
 11 12  1  0
 12  4  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  3 19  1  0
  5 20  1  0
  6 21  1  0
  7 22  1  0
  9 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 12 29  1  0
 12 30  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       3.596   3.723   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.241   4.976   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.344  -1.950   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       2.057   3.670   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -0.770   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       2.324  -1.950   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       0.611   3.670   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2    8                                                            
CONECT    3    9                                                            
CONECT    4    6    9                                                       
CONECT    5    7    9                                                       
CONECT    6    4   10                                                       
CONECT    7    5   10                                                       
CONECT    8    1    2   10                                                  
CONECT    9    3    4    5   11                                             
CONECT   10    6    7    8   12                                             
CONECT   11    9                                                            
CONECT   12   10                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

COMPND    HMDB0037021
HETATM    1  C1  UNL     1       2.155  -1.564  -0.113  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.127  -0.118   0.313  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.095   0.645  -0.521  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.715   0.453   0.263  1.00  0.00           C  
HETATM    5  O1  UNL     1       0.835   1.792   0.681  1.00  0.00           O  
HETATM    6  C5  UNL     1      -0.087  -0.317   1.237  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.412  -0.443   1.131  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.053   0.231  -0.020  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.384  -0.494  -0.256  1.00  0.00           C  
HETATM   10  O2  UNL     1      -2.419   1.549   0.336  1.00  0.00           O  
HETATM   11  C9  UNL     1      -1.263   0.174  -1.271  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.197   0.422  -1.128  1.00  0.00           C  
HETATM   13  H1  UNL     1       3.024  -2.033   0.393  1.00  0.00           H  
HETATM   14  H2  UNL     1       1.262  -2.129   0.219  1.00  0.00           H  
HETATM   15  H3  UNL     1       2.297  -1.691  -1.203  1.00  0.00           H  
HETATM   16  H4  UNL     1       2.426  -0.089   1.384  1.00  0.00           H  
HETATM   17  H5  UNL     1       3.623   1.377   0.135  1.00  0.00           H  
HETATM   18  H6  UNL     1       3.880   0.004  -0.973  1.00  0.00           H  
HETATM   19  H7  UNL     1       2.646   1.221  -1.344  1.00  0.00           H  
HETATM   20  H8  UNL     1       0.111   2.069   1.278  1.00  0.00           H  
HETATM   21  H9  UNL     1       0.395  -0.812   2.084  1.00  0.00           H  
HETATM   22  H10 UNL     1      -1.970  -1.019   1.867  1.00  0.00           H  
HETATM   23  H11 UNL     1      -3.214  -1.565  -0.512  1.00  0.00           H  
HETATM   24  H12 UNL     1      -3.973  -0.003  -1.049  1.00  0.00           H  
HETATM   25  H13 UNL     1      -3.967  -0.479   0.685  1.00  0.00           H  
HETATM   26  H14 UNL     1      -3.155   1.779  -0.307  1.00  0.00           H  
HETATM   27  H15 UNL     1      -1.747   0.836  -2.021  1.00  0.00           H  
HETATM   28  H16 UNL     1      -1.380  -0.866  -1.697  1.00  0.00           H  
HETATM   29  H17 UNL     1       0.424   1.398  -1.613  1.00  0.00           H  
HETATM   30  H18 UNL     1       0.813  -0.327  -1.707  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3    4   16
CONECT    3   17   18   19
CONECT    4    5    6   12
CONECT    5   20
CONECT    6    7    7   21
CONECT    7    8   22
CONECT    8    9   10   11
CONECT    9   23   24   25
CONECT   10   26
CONECT   11   12   27   28
CONECT   12   29   30
END

HMDB0037021
     RDKit          3D
trans-p-Menth-2-ene-1,4-diol
 30 30  0  0  0  0  0  0  0  0999 V2000
    2.1548   -1.5636   -0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1266   -0.1181    0.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0949    0.6450   -0.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7151    0.4535    0.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8349    1.7916    0.6806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0870   -0.3174    1.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4115   -0.4434    1.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0526    0.2313   -0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3845   -0.4936   -0.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4193    1.5494    0.3355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2635    0.1738   -1.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1969    0.4224   -1.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0243   -2.0328    0.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2618   -2.1294    0.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2971   -1.6913   -1.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4259   -0.0894    1.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6232    1.3767    0.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8803    0.0043   -0.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6463    1.2212   -1.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1112    2.0691    1.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3945   -0.8122    2.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9696   -1.0190    1.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2145   -1.5648   -0.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9725   -0.0034   -1.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9669   -0.4788    0.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1555    1.7788   -0.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7475    0.8363   -2.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3802   -0.8663   -1.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4240    1.3978   -1.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8129   -0.3274   -1.7073 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
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
 11 12  1  0
 12  4  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  3 19  1  0
  5 20  1  0
  6 21  1  0
  7 22  1  0
  9 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 12 29  1  0
 12 30  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
trans-2-P-Menthene-1,4-diol	HMDB

Chemical Formula

C₁₀H₁₈O₂

Average Molecular Weight

170.2487

Monoisotopic Molecular Weight

170.13067982

IUPAC Name

1-methyl-4-(propan-2-yl)cyclohex-2-ene-1,4-diol

Traditional Name

1-isopropyl-4-methylcyclohex-2-ene-1,4-diol

CAS Registry Number

21473-37-0

SMILES

CC(C)C1(O)CCC(C)(O)C=C1

InChI Identifier

InChI=1S/C10H18O2/c1-8(2)10(12)6-4-9(3,11)5-7-10/h4,6,8,11-12H,5,7H2,1-3H3

InChI Key

WHOYVNZMAORLBI-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
Tertiary 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: HMDB0037021)

Source

Endogenous

Endogenous (HMDB: HMDB0037021)

Plant

Plant (HMDB: HMDB0037021)

Animal

Animal (HMDB: HMDB0037021)

Exogenous

Food

Food (HMDB: HMDB0037021)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Exogenous (HMDB: HMDB0037021)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0037021)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0037021)

Lipid metabolism pathway (HMDB: HMDB0037021)

Cellular process

Cell signaling (HMDB: HMDB0037021)

Biochemical process

Lipid transport (HMDB: HMDB0037021)

Role

Biological role

Energy source (HMDB: HMDB0037021)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0037021)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	101 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	6.66 g/L	ALOGPS
logP	1.09	ALOGPS
logP	1.29	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	14.06	ChemAxon
pKa (Strongest Basic)	-2.9	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	50.03 m³·mol⁻¹	ChemAxon
Polarizability	19.68 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]+	139.632	31661259
DarkChem	[M-H]-	135.975	31661259
DeepCCS	[M+H]+	145.113	30932474
DeepCCS	[M-H]-	141.286	30932474
DeepCCS	[M-2H]-	178.96	30932474
DeepCCS	[M+Na]+	154.504	30932474
AllCCS	[M+H]+	137.4	32859911
AllCCS	[M+H-H2O]+	133.1	32859911
AllCCS	[M+NH4]+	141.4	32859911
AllCCS	[M+Na]+	142.5	32859911
AllCCS	[M-H]-	141.7	32859911
AllCCS	[M+Na-2H]-	143.1	32859911
AllCCS	[M+HCOO]-	144.7	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
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.	3.03 minutes	32390414
Predicted by Siyang on May 30, 2022	9.0548 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.74 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	78.6 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1039.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	236.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	100.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	154.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	49.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	308.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	353.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	95.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	629.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	66.1 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	728.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	184.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	195.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	326.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	224.3 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	111.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
trans-p-Menth-2-ene-1,4-diol	CC(C)C1(O)CCC(C)(O)C=C1	2065.8	Standard polar	33892256
trans-p-Menth-2-ene-1,4-diol	CC(C)C1(O)CCC(C)(O)C=C1	1249.8	Standard non polar	33892256
trans-p-Menth-2-ene-1,4-diol	CC(C)C1(O)CCC(C)(O)C=C1	1290.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
trans-p-Menth-2-ene-1,4-diol,1TMS,isomer #1	CC(C)C1(O[Si](C)(C)C)C=CC(C)(O)CC1	1429.2	Semi standard non polar	33892256
trans-p-Menth-2-ene-1,4-diol,1TMS,isomer #2	CC(C)C1(O)C=CC(C)(O[Si](C)(C)C)CC1	1452.0	Semi standard non polar	33892256
trans-p-Menth-2-ene-1,4-diol,2TMS,isomer #1	CC(C)C1(O[Si](C)(C)C)C=CC(C)(O[Si](C)(C)C)CC1	1494.1	Semi standard non polar	33892256
trans-p-Menth-2-ene-1,4-diol,1TBDMS,isomer #1	CC(C)C1(O[Si](C)(C)C(C)(C)C)C=CC(C)(O)CC1	1656.2	Semi standard non polar	33892256
trans-p-Menth-2-ene-1,4-diol,1TBDMS,isomer #2	CC(C)C1(O)C=CC(C)(O[Si](C)(C)C(C)(C)C)CC1	1671.4	Semi standard non polar	33892256
trans-p-Menth-2-ene-1,4-diol,2TBDMS,isomer #1	CC(C)C1(O[Si](C)(C)C(C)(C)C)C=CC(C)(O[Si](C)(C)C(C)(C)C)CC1	1930.3	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-Menth-2-ene-1,4-diol GC-MS (Non-derivatized) - 70eV, Positive	splash10-054o-9600000000-3c80719ebee9c5445304	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - trans-p-Menth-2-ene-1,4-diol GC-MS (2 TMS) - 70eV, Positive	splash10-004i-9370000000-f526ebfec3b9b07b012a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - trans-p-Menth-2-ene-1,4-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-Menth-2-ene-1,4-diol 10V, Positive-QTOF	splash10-0uk9-0900000000-36c791a72fda7fc27f02	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-p-Menth-2-ene-1,4-diol 20V, Positive-QTOF	splash10-0udr-2900000000-1416200bae3b56f48862	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-p-Menth-2-ene-1,4-diol 40V, Positive-QTOF	splash10-0019-9500000000-1f71e1cc7644d9a55b57	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-p-Menth-2-ene-1,4-diol 10V, Negative-QTOF	splash10-014i-0900000000-23de3d94e20c739422ff	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-p-Menth-2-ene-1,4-diol 20V, Negative-QTOF	splash10-0gb9-0900000000-9c26cf1b079db703c91b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-p-Menth-2-ene-1,4-diol 40V, Negative-QTOF	splash10-1000-7900000000-91cf999eb19a39a1eb58	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-p-Menth-2-ene-1,4-diol 10V, Positive-QTOF	splash10-0iki-0900000000-b6116c304a6becc7573c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-p-Menth-2-ene-1,4-diol 20V, Positive-QTOF	splash10-03di-3900000000-7f123cb829276844660c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-p-Menth-2-ene-1,4-diol 40V, Positive-QTOF	splash10-0006-9100000000-c280359e4f5ee2ee1fc6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-p-Menth-2-ene-1,4-diol 10V, Negative-QTOF	splash10-014i-0900000000-efbd93a1a83feefc94df	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-p-Menth-2-ene-1,4-diol 20V, Negative-QTOF	splash10-014i-0900000000-861be505615c0471fd8c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-p-Menth-2-ene-1,4-diol 40V, Negative-QTOF	splash10-0gba-5900000000-860ec412ec0f47bcebac	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

FDB016001

KNApSAcK ID

C00010919

Chemspider ID

265131

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

300085

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

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-Menth-2-ene-1,4-diol (HMDB0037021)

MOL for HMDB0037021 (trans-p-Menth-2-ene-1,4-diol)

3D MOL for HMDB0037021 (trans-p-Menth-2-ene-1,4-diol)

3D SDF for HMDB0037021 (trans-p-Menth-2-ene-1,4-diol)

3D-SDF for HMDB0037021 (trans-p-Menth-2-ene-1,4-diol)

PDB for HMDB0037021 (trans-p-Menth-2-ene-1,4-diol)

3D PDB for HMDB0037021 (trans-p-Menth-2-ene-1,4-diol)

SMILES for HMDB0037021 (trans-p-Menth-2-ene-1,4-diol)

INCHI for HMDB0037021 (trans-p-Menth-2-ene-1,4-diol)

Structure for HMDB0037021 (trans-p-Menth-2-ene-1,4-diol)

3D Structure for HMDB0037021 (trans-p-Menth-2-ene-1,4-diol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra