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Showing metabocard for (1R,2R,4R,5S)-(+)-p-Menthane-2,5-diol (HMDB0301947)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 03:53:46 UTC
Update Date2021-09-23 03:53:46 UTC
HMDB IDHMDB0301947
Secondary Accession NumbersNone
Metabolite Identification
Common Name(1R,2R,4R,5S)-(+)-p-Menthane-2,5-diol
Description(1r,2r,4r,5s)-(+)-p-menthane-2,5-diol is a member of the class of compounds known as cyclohexanols. Cyclohexanols are compounds containing an alcohol group attached to a cyclohexane ring (1r,2r,4r,5s)-(+)-p-menthane-2,5-diol is soluble (in water) and a very weakly acidic compound (based on its pKa). (1r,2r,4r,5s)-(+)-p-menthane-2,5-diol can be found in cornmint, which makes (1r,2r,4r,5s)-(+)-p-menthane-2,5-diol a potential biomarker for the consumption of this food product.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0301947 ((1R,2R,4R,5S)-(+)-p-Menthane-2,5-diol)


  Mrv0541 02241212132D          

 12 12  0  0  0  0            999 V2000
   -3.1527    0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8671   -0.1473    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8671   -0.9723    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1527   -1.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4382   -0.9723    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4382   -0.1473    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5816    0.2652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5816   -1.3848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7237   -1.3848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7237    0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7237    1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0093   -0.1473    0.0000 C   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
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  7  1  6  0  0  0
  3  8  1  1  0  0  0
  5  9  1  1  0  0  0
  6 10  1  6  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
Download

3D MOL for HMDB0301947 ((1R,2R,4R,5S)-(+)-p-Menthane-2,5-diol)

HMDB0301947
     RDKit          3D
(1R,2R,4R,5S)-(+)-p-Menthane-2,5-diol
 30 30  0  0  0  0  0  0  0  0999 V2000
   -2.7030    0.9846    0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8510   -0.2331    0.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4434   -1.3806   -0.4974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4615    0.0044   -0.1989 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1934    1.2094    0.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5505    1.4349   -0.1127 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2363    2.3092    0.7324 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3870    0.2109   -0.2828 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4881    0.5432   -1.0778 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6418   -0.9606   -0.8605 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4353   -1.1781    0.0656 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1717   -2.3827   -0.1604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7570    0.6379   -0.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6440    1.7451    0.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4206    1.3365   -1.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9192   -0.4302    1.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8978   -1.4839   -1.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4950   -2.3194    0.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5062   -1.1568   -0.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5268    0.1864   -1.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2145    1.0701    1.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4301    2.1094    0.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4748    1.9638   -1.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8697    1.8264    1.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7920   -0.0987    0.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2125    0.7715   -1.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2875   -1.8442   -0.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2908   -0.6808   -1.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8692   -1.1044    1.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2839   -3.0900    0.3543 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  6
  7 24  1  0
  8 25  1  1
  9 26  1  0
 10 27  1  0
 10 28  1  0
 11 29  1  1
 12 30  1  0
M  END
Download

3D SDF for HMDB0301947 ((1R,2R,4R,5S)-(+)-p-Menthane-2,5-diol)


  Mrv0541 02241212132D          

 12 12  0  0  0  0            999 V2000
   -3.1527    0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8671   -0.1473    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8671   -0.9723    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1527   -1.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4382   -0.9723    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4382   -0.1473    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5816    0.2652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5816   -1.3848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7237   -1.3848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7237    0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7237    1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0093   -0.1473    0.0000 C   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
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  7  1  6  0  0  0
  3  8  1  1  0  0  0
  5  9  1  1  0  0  0
  6 10  1  6  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0301947

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H18O3/c1-5(2)6-3-8(11)9(12)4-7(6)10/h5-12H,3-4H2,1-2H3/t6-,7+,8-,9-/m1/s1

> <INCHI_KEY>
OBMLZGDTTDRNLZ-BZNPZCIMSA-N

> <FORMULA>
C9H18O3

> <MOLECULAR_WEIGHT>
174.2374

> <EXACT_MASS>
174.125594442

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
19.44496266767952

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2R,4S,5R)-5-(propan-2-yl)cyclohexane-1,2,4-triol

> <ALOGPS_LOGP>
-0.29

> <JCHEM_LOGP>
-0.15716208933333364

> <ALOGPS_LOGS>
0.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.801274363524254

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.814509225310776

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8644197688073003

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
45.88409999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.97e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,4S,5R)-5-isopropylcyclohexane-1,2,4-triol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0301947 ((1R,2R,4R,5S)-(+)-p-Menthane-2,5-diol)

HMDB0301947
     RDKit          3D
(1R,2R,4R,5S)-(+)-p-Menthane-2,5-diol
 30 30  0  0  0  0  0  0  0  0999 V2000
   -2.7030    0.9846    0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8510   -0.2331    0.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4434   -1.3806   -0.4974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4615    0.0044   -0.1989 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1934    1.2094    0.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5505    1.4349   -0.1127 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2363    2.3092    0.7324 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3870    0.2109   -0.2828 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4881    0.5432   -1.0778 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6418   -0.9606   -0.8605 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4353   -1.1781    0.0656 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1717   -2.3827   -0.1604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7570    0.6379   -0.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6440    1.7451    0.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4206    1.3365   -1.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9192   -0.4302    1.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8978   -1.4839   -1.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4950   -2.3194    0.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5062   -1.1568   -0.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5268    0.1864   -1.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2145    1.0701    1.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4301    2.1094    0.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4748    1.9638   -1.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8697    1.8264    1.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7920   -0.0987    0.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2125    0.7715   -1.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2875   -1.8442   -0.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2908   -0.6808   -1.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8692   -1.1044    1.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2839   -3.0900    0.3543 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  6
  7 24  1  0
  8 25  1  1
  9 26  1  0
 10 27  1  0
 10 28  1  0
 11 29  1  1
 12 30  1  0
M  END
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PDB for HMDB0301947 ((1R,2R,4R,5S)-(+)-p-Menthane-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      -5.885   0.495   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.219  -0.275   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.219  -1.815   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.885  -2.585   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.551  -1.815   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.551  -0.275   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -8.552   0.495   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -8.552  -2.585   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -3.218  -2.585   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -3.218   0.495   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.218   2.035   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.884  -0.275   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3    7                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    1    5   10                                                  
CONECT    7    2                                                            
CONECT    8    3                                                            
CONECT    9    5                                                            
CONECT   10    6   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
Download

3D PDB for HMDB0301947 ((1R,2R,4R,5S)-(+)-p-Menthane-2,5-diol)

COMPND    HMDB0301947
HETATM    1  C1  UNL     1      -2.703   0.985   0.003  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.851  -0.233   0.312  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.443  -1.381  -0.497  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.461   0.004  -0.199  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.193   1.209   0.433  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.551   1.435  -0.113  1.00  0.00           C  
HETATM    7  O1  UNL     1       2.236   2.309   0.732  1.00  0.00           O  
HETATM    8  C7  UNL     1       2.387   0.211  -0.283  1.00  0.00           C  
HETATM    9  O2  UNL     1       3.488   0.543  -1.078  1.00  0.00           O  
HETATM   10  C8  UNL     1       1.642  -0.961  -0.860  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.435  -1.178   0.066  1.00  0.00           C  
HETATM   12  O3  UNL     1      -0.172  -2.383  -0.160  1.00  0.00           O  
HETATM   13  H1  UNL     1      -3.757   0.638  -0.050  1.00  0.00           H  
HETATM   14  H2  UNL     1      -2.644   1.745   0.784  1.00  0.00           H  
HETATM   15  H3  UNL     1      -2.421   1.336  -1.003  1.00  0.00           H  
HETATM   16  H4  UNL     1      -1.919  -0.430   1.383  1.00  0.00           H  
HETATM   17  H5  UNL     1      -1.898  -1.484  -1.455  1.00  0.00           H  
HETATM   18  H6  UNL     1      -2.495  -2.319   0.087  1.00  0.00           H  
HETATM   19  H7  UNL     1      -3.506  -1.157  -0.788  1.00  0.00           H  
HETATM   20  H8  UNL     1      -0.527   0.186  -1.285  1.00  0.00           H  
HETATM   21  H9  UNL     1       0.214   1.070   1.535  1.00  0.00           H  
HETATM   22  H10 UNL     1      -0.430   2.109   0.252  1.00  0.00           H  
HETATM   23  H11 UNL     1       1.475   1.964  -1.096  1.00  0.00           H  
HETATM   24  H12 UNL     1       2.870   1.826   1.323  1.00  0.00           H  
HETATM   25  H13 UNL     1       2.792  -0.099   0.707  1.00  0.00           H  
HETATM   26  H14 UNL     1       3.213   0.771  -1.993  1.00  0.00           H  
HETATM   27  H15 UNL     1       2.287  -1.844  -0.842  1.00  0.00           H  
HETATM   28  H16 UNL     1       1.291  -0.681  -1.867  1.00  0.00           H  
HETATM   29  H17 UNL     1       0.869  -1.104   1.105  1.00  0.00           H  
HETATM   30  H18 UNL     1       0.284  -3.090   0.354  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
CONECT   10   11   27   28
CONECT   11   12   29
CONECT   12   30
END
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SMILES for HMDB0301947 ((1R,2R,4R,5S)-(+)-p-Menthane-2,5-diol)

CC(C)[C@H]1C[C@@H](O)[C@H](O)C[C@@H]1O
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INCHI for HMDB0301947 ((1R,2R,4R,5S)-(+)-p-Menthane-2,5-diol)

InChI=1S/C9H18O3/c1-5(2)6-3-8(11)9(12)4-7(6)10/h5-12H,3-4H2,1-2H3/t6-,7+,8-,9-/m1/s1
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SynonymsNot Available
Chemical FormulaC9H18O3
Average Molecular Weight174.2374
Monoisotopic Molecular Weight174.125594442
IUPAC Name(1R,2R,4S,5R)-5-(propan-2-yl)cyclohexane-1,2,4-triol
Traditional Name(1R,2R,4S,5R)-5-isopropylcyclohexane-1,2,4-triol
CAS Registry NumberNot Available
SMILES
CC(C)[C@H]1C[C@@H](O)[C@H](O)C[C@@H]1O
InChI Identifier
InChI=1S/C9H18O3/c1-5(2)6-3-8(11)9(12)4-7(6)10/h5-12H,3-4H2,1-2H3/t6-,7+,8-,9-/m1/s1
InChI KeyOBMLZGDTTDRNLZ-BZNPZCIMSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cyclohexanols. Cyclohexanols are compounds containing an alcohol group attached to a cyclohexane ring.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassAlcohols and polyols
Direct ParentCyclohexanols
Alternative Parents
Substituents
  • Cyclohexanol
  • Cyclitol or derivatives
  • Cyclic alcohol
  • Polyol
  • Hydrocarbon derivative
  • 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
logP-0.29ALOGPS
logP-0.16ChemAxon
logS0.05ALOGPS
pKa (Strongest Acidic)13.81ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area60.69 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity45.88 m³·mol⁻¹ChemAxon
Polarizability19.44 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]+141.31932859911
AllCCS[M+H-H2O]+137.17132859911
AllCCS[M+Na]+146.29432859911
AllCCS[M+NH4]+145.18132859911
AllCCS[M-H]-140.42632859911
AllCCS[M+Na-2H]-141.78232859911
AllCCS[M+HCOO]-143.34632859911
DeepCCS[M+H]+145.81230932474
DeepCCS[M-H]-143.41730932474
DeepCCS[M-2H]-177.26830932474
DeepCCS[M+Na]+152.10830932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (1R,2R,4R,5S)-(+)-p-Menthane-2,5-diol 10V, Positive-QTOFsplash10-0a6r-0900000000-a6d5032edaf4e8a134bd2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (1R,2R,4R,5S)-(+)-p-Menthane-2,5-diol 20V, Positive-QTOFsplash10-0a4r-3900000000-4c27b76626b4a027c26f2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (1R,2R,4R,5S)-(+)-p-Menthane-2,5-diol 40V, Positive-QTOFsplash10-066r-9200000000-efe6abdec2d1ff988e482016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (1R,2R,4R,5S)-(+)-p-Menthane-2,5-diol 10V, Negative-QTOFsplash10-00di-0900000000-d64661a708c1da1a14112016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (1R,2R,4R,5S)-(+)-p-Menthane-2,5-diol 20V, Negative-QTOFsplash10-05fr-2900000000-5b0cf90cd115bc09a00d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (1R,2R,4R,5S)-(+)-p-Menthane-2,5-diol 40V, Negative-QTOFsplash10-0595-9400000000-2d591ed4f396dd965a1b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (1R,2R,4R,5S)-(+)-p-Menthane-2,5-diol 10V, Negative-QTOFsplash10-00di-0900000000-ae501222cb2659b64c0d2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (1R,2R,4R,5S)-(+)-p-Menthane-2,5-diol 20V, Negative-QTOFsplash10-00di-1900000000-c2fb5c5eb76f26148e832021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (1R,2R,4R,5S)-(+)-p-Menthane-2,5-diol 40V, Negative-QTOFsplash10-0596-9300000000-c812fc510e306ce347b82021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (1R,2R,4R,5S)-(+)-p-Menthane-2,5-diol 10V, Positive-QTOFsplash10-004i-0900000000-912f7458d73b05cd39d02021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (1R,2R,4R,5S)-(+)-p-Menthane-2,5-diol 20V, Positive-QTOFsplash10-0570-9800000000-fbc6b4bbb8c911b0098b2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (1R,2R,4R,5S)-(+)-p-Menthane-2,5-diol 40V, Positive-QTOFsplash10-05nf-9000000000-98b0e84bd61a4942d02d2021-10-21Wishart 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 IDFDB001660
KNApSAcK IDNot Available
Chemspider ID59696218
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