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Showing metabocard for p-Menthan-trans-2,5-diol (HMDB0302753)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 20:24:31 UTC
Update Date2021-09-23 20:24:31 UTC
HMDB IDHMDB0302753
Secondary Accession NumbersNone
Metabolite Identification
Common Namep-Menthan-trans-2,5-diol
Description(2R,5R)-2-methyl-5-(propan-2-yl)cyclohexane-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 very few articles have been published on (2R,5R)-2-methyl-5-(propan-2-yl)cyclohexane-1,4-diol.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302753 (p-Menthan-trans-2,5-diol)


  Mrv0541 02241212472D          

 12 12  0  0  0  0            999 V2000
    0.5303    2.4456    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2448    2.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5303    0.7955    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1841    1.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1841    2.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5303    3.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5303   -0.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1841   -0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448   -0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9593    2.4455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8986    0.7955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  6  0  0  0
  5  6  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  2 11  1  0  0  0  0
  5 12  1  0  0  0  0
M  END
Download

3D MOL for HMDB0302753 (p-Menthan-trans-2,5-diol)

HMDB0302753
     RDKit          3D
p-Menthan-trans-2,5-diol
 32 32  0  0  0  0  0  0  0  0999 V2000
   -2.7219   -0.5044    1.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0717    0.3574    0.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9970    0.4610   -1.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7370   -0.2172   -0.1698 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0225    0.5575   -1.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4495   -0.0082   -1.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1184    0.2384   -2.3784 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1222    0.5786    0.0055 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3982   -0.1737    0.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1977    0.6485    1.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0581   -0.3408    1.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5237   -1.6621    1.2780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6642   -0.0208    2.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2403   -1.5032    1.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8014   -0.6726    1.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9194    1.3823    0.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6729    1.1929   -1.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1619   -0.4993   -1.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9841    0.8144   -0.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9124   -1.2416   -0.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0553    1.6394   -0.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3567    0.3757   -2.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3995   -1.1119   -1.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4422   -0.5964   -2.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4529    1.6183   -0.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8829    0.3399    1.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0860   -1.1876    0.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0471   -0.2012   -0.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7474    1.6605    1.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7632    0.4325    2.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5784   -0.1395    1.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0526   -2.2169    0.6075 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
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11  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
  4 20  1  6
  5 21  1  0
  5 22  1  0
  6 23  1  0
  7 24  1  0
  8 25  1  6
  9 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 12 32  1  0
M  END
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3D SDF for HMDB0302753 (p-Menthan-trans-2,5-diol)


  Mrv0541 02241212472D          

 12 12  0  0  0  0            999 V2000
    0.5303    2.4456    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2448    2.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5303    0.7955    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1841    1.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1841    2.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5303    3.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5303   -0.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1841   -0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448   -0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9593    2.4455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8986    0.7955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  6  0  0  0
  5  6  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  2 11  1  0  0  0  0
  5 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302753

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)[C@H]1CC(O)[C@H](C)CC1O

> <INCHI_IDENTIFIER>
InChI=1S/C10H20O2/c1-6(2)8-5-9(11)7(3)4-10(8)12/h6-12H,4-5H2,1-3H3/t7-,8-,9?,10?/m1/s1

> <INCHI_KEY>
TXISQGBRDPUIBI-LGUIWLBCSA-N

> <FORMULA>
C10H20O2

> <MOLECULAR_WEIGHT>
172.2646

> <EXACT_MASS>
172.146329884

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
20.52520516422822

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,5R)-2-methyl-5-(propan-2-yl)cyclohexane-1,4-diol

> <ALOGPS_LOGP>
1.23

> <JCHEM_LOGP>
1.35550835

> <ALOGPS_LOGS>
-0.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.246773013989163

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.632388102382247

> <JCHEM_PKA_STRONGEST_BASIC>
-2.824490063234639

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
49.0378

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.13e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,5R)-2-isopropyl-5-methylcyclohexane-1,4-diol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0302753 (p-Menthan-trans-2,5-diol)

HMDB0302753
     RDKit          3D
p-Menthan-trans-2,5-diol
 32 32  0  0  0  0  0  0  0  0999 V2000
   -2.7219   -0.5044    1.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0717    0.3574    0.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9970    0.4610   -1.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7370   -0.2172   -0.1698 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0225    0.5575   -1.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4495   -0.0082   -1.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1184    0.2384   -2.3784 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1222    0.5786    0.0055 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3982   -0.1737    0.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1977    0.6485    1.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0581   -0.3408    1.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5237   -1.6621    1.2780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6642   -0.0208    2.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2403   -1.5032    1.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8014   -0.6726    1.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9194    1.3823    0.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6729    1.1929   -1.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1619   -0.4993   -1.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9841    0.8144   -0.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9124   -1.2416   -0.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0553    1.6394   -0.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3567    0.3757   -2.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3995   -1.1119   -1.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4422   -0.5964   -2.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4529    1.6183   -0.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8829    0.3399    1.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0860   -1.1876    0.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0471   -0.2012   -0.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7474    1.6605    1.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7632    0.4325    2.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5784   -0.1395    1.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0526   -2.2169    0.6075 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
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11  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
  4 20  1  6
  5 21  1  0
  5 22  1  0
  6 23  1  0
  7 24  1  0
  8 25  1  6
  9 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 12 32  1  0
M  END
Download

PDB for HMDB0302753 (p-Menthan-trans-2,5-diol)

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       0.990   4.565   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.324   3.795   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.324   2.255   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.990   1.485   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.344   2.255   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.344   3.795   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.990   6.105   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.990  -0.055   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.344  -0.825   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.324  -0.825   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.657   4.565   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -1.677   1.485   0.000  0.00  0.00           O+0
CONECT    1    2    6    7                                                  
CONECT    2    1    3   11                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6   12                                                  
CONECT    6    1    5                                                       
CONECT    7    1                                                            
CONECT    8    4    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    2                                                            
CONECT   12    5                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
Download

3D PDB for HMDB0302753 (p-Menthan-trans-2,5-diol)

COMPND    HMDB0302753
HETATM    1  C1  UNL     1      -2.722  -0.504   1.205  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.072   0.357   0.150  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.997   0.461  -1.027  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.737  -0.217  -0.170  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.022   0.558  -1.220  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.449  -0.008  -1.189  1.00  0.00           C  
HETATM    7  O1  UNL     1       2.118   0.238  -2.378  1.00  0.00           O  
HETATM    8  C7  UNL     1       2.122   0.579   0.005  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.398  -0.174   0.344  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.198   0.649   1.167  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.058  -0.341   1.107  1.00  0.00           C  
HETATM   12  O2  UNL     1       0.524  -1.662   1.278  1.00  0.00           O  
HETATM   13  H1  UNL     1      -2.664  -0.021   2.217  1.00  0.00           H  
HETATM   14  H2  UNL     1      -2.240  -1.503   1.223  1.00  0.00           H  
HETATM   15  H3  UNL     1      -3.801  -0.673   1.002  1.00  0.00           H  
HETATM   16  H4  UNL     1      -1.919   1.382   0.550  1.00  0.00           H  
HETATM   17  H5  UNL     1      -2.673   1.193  -1.771  1.00  0.00           H  
HETATM   18  H6  UNL     1      -3.162  -0.499  -1.534  1.00  0.00           H  
HETATM   19  H7  UNL     1      -3.984   0.814  -0.635  1.00  0.00           H  
HETATM   20  H8  UNL     1      -0.912  -1.242  -0.613  1.00  0.00           H  
HETATM   21  H9  UNL     1       0.055   1.639  -0.992  1.00  0.00           H  
HETATM   22  H10 UNL     1      -0.357   0.376  -2.232  1.00  0.00           H  
HETATM   23  H11 UNL     1       1.399  -1.112  -1.043  1.00  0.00           H  
HETATM   24  H12 UNL     1       2.442  -0.596  -2.810  1.00  0.00           H  
HETATM   25  H13 UNL     1       2.453   1.618  -0.278  1.00  0.00           H  
HETATM   26  H14 UNL     1       3.883   0.340   1.182  1.00  0.00           H  
HETATM   27  H15 UNL     1       3.086  -1.188   0.686  1.00  0.00           H  
HETATM   28  H16 UNL     1       4.047  -0.201  -0.542  1.00  0.00           H  
HETATM   29  H17 UNL     1       0.747   1.661   1.275  1.00  0.00           H  
HETATM   30  H18 UNL     1       1.763   0.432   2.096  1.00  0.00           H  
HETATM   31  H19 UNL     1      -0.578  -0.139   1.996  1.00  0.00           H  
HETATM   32  H20 UNL     1       0.053  -2.217   0.608  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3    4   16
CONECT    3   17   18   19
CONECT    4    5   11   20
CONECT    5    6   21   22
CONECT    6    7    8   23
CONECT    7   24
CONECT    8    9   10   25
CONECT    9   26   27   28
CONECT   10   11   29   30
CONECT   11   12   31
CONECT   12   32
END
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SMILES for HMDB0302753 (p-Menthan-trans-2,5-diol)

CC(C)[C@H]1CC(O)[C@H](C)CC1O
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INCHI for HMDB0302753 (p-Menthan-trans-2,5-diol)

InChI=1S/C10H20O2/c1-6(2)8-5-9(11)7(3)4-10(8)12/h6-12H,4-5H2,1-3H3/t7-,8-,9?,10?/m1/s1
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC10H20O2
Average Molecular Weight172.2646
Monoisotopic Molecular Weight172.146329884
IUPAC Name(2R,5R)-2-methyl-5-(propan-2-yl)cyclohexane-1,4-diol
Traditional Name(2R,5R)-2-isopropyl-5-methylcyclohexane-1,4-diol
CAS Registry NumberNot Available
SMILES
CC(C)[C@H]1CC(O)[C@H](C)CC1O
InChI Identifier
InChI=1S/C10H20O2/c1-6(2)8-5-9(11)7(3)4-10(8)12/h6-12H,4-5H2,1-3H3/t7-,8-,9?,10?/m1/s1
InChI KeyTXISQGBRDPUIBI-LGUIWLBCSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentMenthane monoterpenoids
Alternative Parents
Substituents
  • P-menthane monoterpenoid
  • Monocyclic monoterpenoid
  • Cyclohexanol
  • Cyclic alcohol
  • Secondary alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
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
logP1.23ALOGPS
logP1.36ChemAxon
logS-0.91ALOGPS
pKa (Strongest Acidic)14.63ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity49.04 m³·mol⁻¹ChemAxon
Polarizability20.53 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
AllCCS[M+H]+140.38132859911
AllCCS[M+H-H2O]+136.19532859911
AllCCS[M+Na]+145.40332859911
AllCCS[M+NH4]+144.27932859911
AllCCS[M-H]-143.53832859911
AllCCS[M+Na-2H]-144.99832859911
AllCCS[M+HCOO]-146.6832859911
DeepCCS[M+H]+144.22630932474
DeepCCS[M-H]-141.83130932474
DeepCCS[M-2H]-175.89230932474
DeepCCS[M+Na]+150.49530932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Menthan-trans-2,5-diol 10V, Positive-QTOFsplash10-0ab9-0900000000-dd78da46173f85447f842016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Menthan-trans-2,5-diol 20V, Positive-QTOFsplash10-0a4r-4900000000-712fcb0092c0d57d769c2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Menthan-trans-2,5-diol 40V, Positive-QTOFsplash10-066u-9200000000-c8d4b0891db9c0a7f7c82016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Menthan-trans-2,5-diol 10V, Negative-QTOFsplash10-00di-0900000000-14501e54bdf2d8475adc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Menthan-trans-2,5-diol 20V, Negative-QTOFsplash10-0fk9-0900000000-c338b39fbeee7b0107f82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Menthan-trans-2,5-diol 40V, Negative-QTOFsplash10-0603-9500000000-b368bd384051ad0c4cac2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Menthan-trans-2,5-diol 10V, Positive-QTOFsplash10-074r-0900000000-bbeeaaee0ebd10f5d2cf2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Menthan-trans-2,5-diol 20V, Positive-QTOFsplash10-052r-4900000000-4507793d485e7481cd212021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Menthan-trans-2,5-diol 40V, Positive-QTOFsplash10-00l6-9100000000-c78c6f21c96b281ce9da2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Menthan-trans-2,5-diol 10V, Negative-QTOFsplash10-00di-0900000000-32a821d6dcec9c6d8f8f2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Menthan-trans-2,5-diol 20V, Negative-QTOFsplash10-00di-0900000000-cf85ae696b070f1015762021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Menthan-trans-2,5-diol 40V, Negative-QTOFsplash10-0lki-4900000000-7dda185b2fbaa34cdeed2021-10-21Wishart 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 IDFDB006065
KNApSAcK IDNot Available
Chemspider ID59696387
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available