Hmdb loader

Showing metabocard for (1S,3R,4R)-p-Menthane-1,3-diol (HMDB0037387)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:37:57 UTC
Update Date2022-03-07 02:55:18 UTC
HMDB IDHMDB0037387
Secondary Accession Numbers
  • HMDB37387
Metabolite Identification
Common Name(1S,3R,4R)-p-Menthane-1,3-diol
Description(1S,3R,4R)-p-Menthane-1,3-diol, also known as 1-hydroxymenthol, 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 (1S,3R,4R)-p-Menthane-1,3-diol.
Structure
Data?1563863022
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0037387 ((1S,3R,4R)-p-Menthane-1,3-diol)


  Mrv0541 05061309462D          

 12 12  0  0  0  0            999 V2000
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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
    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   -1.2375    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
    0.0000    0.0000    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   -0.4125    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
  5  4  1  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  3  1  0  0  0  0
 10  5  1  0  0  0  0
 10  6  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 HMDB0037387 ((1S,3R,4R)-p-Menthane-1,3-diol)

HMDB0037387
     RDKit          3D
(1S,3R,4R)-p-Menthane-1,3-diol
 32 32  0  0  0  0  0  0  0  0999 V2000
   -2.3493    0.9236    1.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950   -0.2100    0.3047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1734   -0.0390   -0.8322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7772   -0.4159   -0.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2128    0.7599   -0.8936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2405    0.4916   -1.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9956    0.3094    0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4735    0.1993   -0.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7627    1.3670    0.9887 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4925   -0.9815    0.7318 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0310   -0.8796    0.9951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4371   -2.1636    1.3350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8602    1.8003    0.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0040    0.6338    2.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4142    1.2970    1.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4849   -1.1484    0.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3611    1.0489   -0.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1572   -0.4805   -0.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7521   -0.4623   -1.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8185   -1.2686   -0.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3199    1.7188   -0.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7256    0.8104   -1.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7293    1.2620   -1.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3593   -0.4741   -1.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0460    0.9191    0.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6788    0.4321   -1.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8692   -0.8203    0.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5434    1.4251    1.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7730   -1.8308    0.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0029   -1.1266    1.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1144   -0.2657    1.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1593   -2.8315    0.9122 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
 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  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  8 25  1  0
  8 26  1  0
  8 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

3D SDF for HMDB0037387 ((1S,3R,4R)-p-Menthane-1,3-diol)


  Mrv0541 05061309462D          

 12 12  0  0  0  0            999 V2000
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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
    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   -1.2375    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
    0.0000    0.0000    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   -0.4125    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
  5  4  1  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  3  1  0  0  0  0
 10  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037387

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C1CCC(C)(O)CC1O

> <INCHI_IDENTIFIER>
InChI=1S/C10H20O2/c1-7(2)8-4-5-10(3,12)6-9(8)11/h7-9,11-12H,4-6H2,1-3H3

> <INCHI_KEY>
IIZCEIWXLSJQFP-UHFFFAOYSA-N

> <FORMULA>
C10H20O2

> <MOLECULAR_WEIGHT>
172.2646

> <EXACT_MASS>
172.146329884

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
20.31909699960133

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-methyl-4-(propan-2-yl)cyclohexane-1,3-diol

> <ALOGPS_LOGP>
1.32

> <JCHEM_LOGP>
1.1983181859999994

> <ALOGPS_LOGS>
-1.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.319787943322158

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.607806691255199

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8092053203834944

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
49.160799999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-isopropyl-1-methylcyclohexane-1,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0037387 ((1S,3R,4R)-p-Menthane-1,3-diol)

HMDB0037387
     RDKit          3D
(1S,3R,4R)-p-Menthane-1,3-diol
 32 32  0  0  0  0  0  0  0  0999 V2000
   -2.3493    0.9236    1.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950   -0.2100    0.3047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1734   -0.0390   -0.8322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7772   -0.4159   -0.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2128    0.7599   -0.8936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2405    0.4916   -1.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9956    0.3094    0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4735    0.1993   -0.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7627    1.3670    0.9887 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4925   -0.9815    0.7318 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0310   -0.8796    0.9951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4371   -2.1636    1.3350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8602    1.8003    0.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0040    0.6338    2.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4142    1.2970    1.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4849   -1.1484    0.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3611    1.0489   -0.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1572   -0.4805   -0.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7521   -0.4623   -1.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8185   -1.2686   -0.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3199    1.7188   -0.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7256    0.8104   -1.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7293    1.2620   -1.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3593   -0.4741   -1.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0460    0.9191    0.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6788    0.4321   -1.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8692   -0.8203    0.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5434    1.4251    1.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7730   -1.8308    0.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0029   -1.1266    1.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1144   -0.2657    1.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1593   -2.8315    0.9122 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
 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  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  8 25  1  0
  8 26  1  0
  8 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 HMDB0037387 ((1S,3R,4R)-p-Menthane-1,3-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       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -3.080   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       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -2.310   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       0.000   0.000   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      -1.334  -0.770   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    7                                                            
CONECT    2    7                                                            
CONECT    3   10                                                            
CONECT    4    5    8                                                       
CONECT    5    4   10                                                       
CONECT    6    9   10                                                       
CONECT    7    1    2    8                                                  
CONECT    8    4    7    9                                                  
CONECT    9    6    8   11                                                  
CONECT   10    3    5    6   12                                             
CONECT   11    9                                                            
CONECT   12   10                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
Download

3D PDB for HMDB0037387 ((1S,3R,4R)-p-Menthane-1,3-diol)

COMPND    HMDB0037387
HETATM    1  C1  UNL     1      -2.349   0.924   1.252  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.195  -0.210   0.305  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.173  -0.039  -0.832  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.777  -0.416  -0.177  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.213   0.760  -0.894  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.241   0.492  -1.188  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.996   0.309   0.115  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.474   0.199  -0.154  1.00  0.00           C  
HETATM    9  O1  UNL     1       1.763   1.367   0.989  1.00  0.00           O  
HETATM   10  C9  UNL     1       1.493  -0.981   0.732  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.031  -0.880   0.995  1.00  0.00           C  
HETATM   12  O2  UNL     1      -0.437  -2.164   1.335  1.00  0.00           O  
HETATM   13  H1  UNL     1      -2.860   1.800   0.788  1.00  0.00           H  
HETATM   14  H2  UNL     1      -3.004   0.634   2.115  1.00  0.00           H  
HETATM   15  H3  UNL     1      -1.414   1.297   1.697  1.00  0.00           H  
HETATM   16  H4  UNL     1      -2.485  -1.148   0.833  1.00  0.00           H  
HETATM   17  H5  UNL     1      -3.361   1.049  -0.954  1.00  0.00           H  
HETATM   18  H6  UNL     1      -4.157  -0.480  -0.545  1.00  0.00           H  
HETATM   19  H7  UNL     1      -2.752  -0.462  -1.750  1.00  0.00           H  
HETATM   20  H8  UNL     1      -0.818  -1.269  -0.903  1.00  0.00           H  
HETATM   21  H9  UNL     1      -0.320   1.719  -0.392  1.00  0.00           H  
HETATM   22  H10 UNL     1      -0.726   0.810  -1.900  1.00  0.00           H  
HETATM   23  H11 UNL     1       1.729   1.262  -1.782  1.00  0.00           H  
HETATM   24  H12 UNL     1       1.359  -0.474  -1.744  1.00  0.00           H  
HETATM   25  H13 UNL     1       4.046   0.919   0.452  1.00  0.00           H  
HETATM   26  H14 UNL     1       3.679   0.432  -1.226  1.00  0.00           H  
HETATM   27  H15 UNL     1       3.869  -0.820   0.054  1.00  0.00           H  
HETATM   28  H16 UNL     1       2.543   1.425   1.597  1.00  0.00           H  
HETATM   29  H17 UNL     1       1.773  -1.831   0.100  1.00  0.00           H  
HETATM   30  H18 UNL     1       2.003  -1.127   1.719  1.00  0.00           H  
HETATM   31  H19 UNL     1      -0.114  -0.266   1.906  1.00  0.00           H  
HETATM   32  H20 UNL     1       0.159  -2.832   0.912  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   23   24
CONECT    7    8    9   10
CONECT    8   25   26   27
CONECT    9   28
CONECT   10   11   29   30
CONECT   11   12   31
CONECT   12   32
END
Download

SMILES for HMDB0037387 ((1S,3R,4R)-p-Menthane-1,3-diol)

CC(C)C1CCC(C)(O)CC1O
Download

INCHI for HMDB0037387 ((1S,3R,4R)-p-Menthane-1,3-diol)

InChI=1S/C10H20O2/c1-7(2)8-4-5-10(3,12)6-9(8)11/h7-9,11-12H,4-6H2,1-3H3
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
(-)-(1S,3R,4S)-1-HydroxymentholHMDB
1-HydroxymentholHMDB
Chemical FormulaC10H20O2
Average Molecular Weight172.2646
Monoisotopic Molecular Weight172.146329884
IUPAC Name1-methyl-4-(propan-2-yl)cyclohexane-1,3-diol
Traditional Name4-isopropyl-1-methylcyclohexane-1,3-diol
CAS Registry Number58342-65-7
SMILES
CC(C)C1CCC(C)(O)CC1O
InChI Identifier
InChI=1S/C10H20O2/c1-7(2)8-4-5-10(3,12)6-9(8)11/h7-9,11-12H,4-6H2,1-3H3
InChI KeyIIZCEIWXLSJQFP-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
  • 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
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point165 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility11.4 g/LALOGPS
logP1.32ALOGPS
logP1.2ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)14.61ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity49.16 m³·mol⁻¹ChemAxon
Polarizability20.32 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]+138.32831661259
DarkChem[M-H]-134.13331661259
DeepCCS[M+H]+142.95930932474
DeepCCS[M-H]-140.02830932474
DeepCCS[M-2H]-176.74830932474
DeepCCS[M+Na]+152.15730932474
AllCCS[M+H]+139.732859911
AllCCS[M+H-H2O]+135.532859911
AllCCS[M+NH4]+143.632859911
AllCCS[M+Na]+144.732859911
AllCCS[M-H]-143.532859911
AllCCS[M+Na-2H]-145.032859911
AllCCS[M+HCOO]-146.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(1S,3R,4R)-p-Menthane-1,3-diolCC(C)C1CCC(C)(O)CC1O2242.6Standard polar33892256
(1S,3R,4R)-p-Menthane-1,3-diolCC(C)C1CCC(C)(O)CC1O1288.4Standard non polar33892256
(1S,3R,4R)-p-Menthane-1,3-diolCC(C)C1CCC(C)(O)CC1O1333.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(1S,3R,4R)-p-Menthane-1,3-diol,1TMS,isomer #1CC(C)C1CCC(C)(O[Si](C)(C)C)CC1O1453.7Semi standard non polar33892256
(1S,3R,4R)-p-Menthane-1,3-diol,1TMS,isomer #2CC(C)C1CCC(C)(O)CC1O[Si](C)(C)C1417.6Semi standard non polar33892256
(1S,3R,4R)-p-Menthane-1,3-diol,2TMS,isomer #1CC(C)C1CCC(C)(O[Si](C)(C)C)CC1O[Si](C)(C)C1476.2Semi standard non polar33892256
(1S,3R,4R)-p-Menthane-1,3-diol,1TBDMS,isomer #1CC(C)C1CCC(C)(O[Si](C)(C)C(C)(C)C)CC1O1696.0Semi standard non polar33892256
(1S,3R,4R)-p-Menthane-1,3-diol,1TBDMS,isomer #2CC(C)C1CCC(C)(O)CC1O[Si](C)(C)C(C)(C)C1638.0Semi standard non polar33892256
(1S,3R,4R)-p-Menthane-1,3-diol,2TBDMS,isomer #1CC(C)C1CCC(C)(O[Si](C)(C)C(C)(C)C)CC1O[Si](C)(C)C(C)(C)C1919.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (1S,3R,4R)-p-Menthane-1,3-diol GC-MS (Non-derivatized) - 70eV, Positivesplash10-052f-9400000000-d384f210c1055f46ba952017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (1S,3R,4R)-p-Menthane-1,3-diol GC-MS (2 TMS) - 70eV, Positivesplash10-0umi-9435000000-9def1a0389cfec3c795e2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (1S,3R,4R)-p-Menthane-1,3-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 - (1S,3R,4R)-p-Menthane-1,3-diol 10V, Positive-QTOFsplash10-0ab9-0900000000-00486414ef29554011f12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (1S,3R,4R)-p-Menthane-1,3-diol 20V, Positive-QTOFsplash10-0abi-3900000000-a78ff413144315afdbed2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (1S,3R,4R)-p-Menthane-1,3-diol 40V, Positive-QTOFsplash10-014r-9200000000-28c892977865c802f4f32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (1S,3R,4R)-p-Menthane-1,3-diol 10V, Negative-QTOFsplash10-00di-0900000000-6bff32106ea86a3c03a52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (1S,3R,4R)-p-Menthane-1,3-diol 20V, Negative-QTOFsplash10-0fk9-0900000000-d398c88c9b02df8352a42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (1S,3R,4R)-p-Menthane-1,3-diol 40V, Negative-QTOFsplash10-06si-9800000000-ad352628737c6a49aa9c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (1S,3R,4R)-p-Menthane-1,3-diol 10V, Negative-QTOFsplash10-00di-0900000000-32a821d6dcec9c6d8f8f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (1S,3R,4R)-p-Menthane-1,3-diol 20V, Negative-QTOFsplash10-00di-0900000000-5259f755b6e0b50a98802021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (1S,3R,4R)-p-Menthane-1,3-diol 40V, Negative-QTOFsplash10-0a4i-8900000000-4adc8b1a25932f1485d32021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (1S,3R,4R)-p-Menthane-1,3-diol 10V, Positive-QTOFsplash10-074l-3900000000-16459b5df03d98e7dcf22021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (1S,3R,4R)-p-Menthane-1,3-diol 20V, Positive-QTOFsplash10-053m-9500000000-94f021142baaa0d416032021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (1S,3R,4R)-p-Menthane-1,3-diol 40V, Positive-QTOFsplash10-0006-9000000000-017a5849421ad7515acd2021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H 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 IDFDB016429
KNApSAcK IDNot Available
Chemspider ID456980
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound524005
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 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.