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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-10-30 10:32:48 UTC

Update Date

2023-02-21 17:29:09 UTC

HMDB ID

HMDB0059610

Secondary Accession Numbers

HMDB59610

Metabolite Identification

Common Name

2-Exo-hydroxy-1,8-cineole

Description

2-Exo-hydroxy-1,8-cineole, also known as 6-endo-hydroxycineole, belongs to the class of organic compounds known as oxanes. Oxanes are compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms. Thus, 2-exo-hydroxy-1,8-cineole is considered to be an isoprenoid lipid molecule. 2-Exo-hydroxy-1,8-cineole is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

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

HMDB0059610
     RDKit          3D
2-Exo-hydroxy-1,8-cineole
 30 31  0  0  0  0  0  0  0  0999 V2000
    2.2032   -1.1825   -0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2739   -0.0050    0.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1111    1.0560    0.8987 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2678   -0.3460    1.1304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9882   -0.3714    0.5858 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9698   -0.7644    1.6581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9660   -1.3819   -0.5609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0452   -0.8103   -1.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6805    0.4186   -1.0632 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3774    1.4837   -0.9172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4396    0.9376    0.0020 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7437    1.8959    0.9348 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4831   -1.1939   -1.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1577   -1.0958    0.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7580   -2.1454    0.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7927    1.5789    0.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4725    1.7484    1.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7478    0.5277    1.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6186   -1.5673    1.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4417   -1.0647    2.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6067    0.1182    1.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9884   -1.5583   -0.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6015   -2.3721   -0.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6636   -0.4112   -2.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6641   -1.5458   -2.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4446    0.7334   -1.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021    2.4574   -0.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8409    1.5967   -1.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3939    0.7198   -0.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3740    2.5435    0.4921 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  1
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  9  2  1  0
 11  5  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  3 17  1  0
  3 18  1  0
  6 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  6
 10 27  1  0
 10 28  1  0
 11 29  1  6
 12 30  1  0
M  END

  Mrv0541 10301209492D          

 14 15  0  0  0  0            999 V2000
    1.8383   -0.5367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4864   -1.3502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0532   -2.5835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9605   -0.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2052   -0.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1190   -1.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9228   -1.0102    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2262   -2.1175    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6614   -1.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0655   -1.7586    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1786   -2.8364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8140   -2.1055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4499   -1.6449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7770   -2.7317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  7  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  7  1  0  0  0  0
 10  3  1  6  0  0  0
 10  5  1  0  0  0  0
 10  8  1  0  0  0  0
  8 11  1  1  0  0  0
 12  9  1  0  0  0  0
 12 10  1  0  0  0  0
  7 13  1  1  0  0  0
  8 14  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0059610

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@]1(O)C[C@]2([H])CC[C@@]1(C)OC2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O2/c1-9(2)7-4-5-10(3,12-9)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7-,8-,10+/m0/s1

> <INCHI_KEY>
YVCUGZBVCHODNB-OYNCUSHFSA-N

> <FORMULA>
C10H18O2

> <MOLECULAR_WEIGHT>
170.2487

> <EXACT_MASS>
170.13067982

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
19.35064740330184

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,4S,6S)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-ol

> <ALOGPS_LOGP>
1.83

> <JCHEM_LOGP>
1.273515999333333

> <ALOGPS_LOGS>
-1.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.987956881718418

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2414676599363634

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
47.22239999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.09e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-endo-hydroxycineole

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0059610
     RDKit          3D
2-Exo-hydroxy-1,8-cineole
 30 31  0  0  0  0  0  0  0  0999 V2000
    2.2032   -1.1825   -0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2739   -0.0050    0.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1111    1.0560    0.8987 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2678   -0.3460    1.1304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9882   -0.3714    0.5858 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9698   -0.7644    1.6581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9660   -1.3819   -0.5609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0452   -0.8103   -1.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6805    0.4186   -1.0632 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3774    1.4837   -0.9172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4396    0.9376    0.0020 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7437    1.8959    0.9348 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4831   -1.1939   -1.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1577   -1.0958    0.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7580   -2.1454    0.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7927    1.5789    0.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4725    1.7484    1.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7478    0.5277    1.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6186   -1.5673    1.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4417   -1.0647    2.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6067    0.1182    1.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9884   -1.5583   -0.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6015   -2.3721   -0.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6636   -0.4112   -2.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6641   -1.5458   -2.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4446    0.7334   -1.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021    2.4574   -0.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8409    1.5967   -1.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3939    0.7198   -0.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3740    2.5435    0.4921 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  1
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  9  2  1  0
 11  5  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  3 17  1  0
  3 18  1  0
  6 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  6
 10 27  1  0
 10 28  1  0
 11 29  1  6
 12 30  1  0
M  END

HEADER    PROTEIN                                 30-OCT-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-OCT-12         0                                  
HETATM    1  C   UNK     0       3.431  -1.002   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.641  -2.520   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.966  -4.823   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.793  -0.213   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.250  -1.344   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.222  -2.543   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.723  -1.886   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.422  -3.953   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.101  -2.506   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.989  -3.283   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.333  -5.295   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       3.386  -3.930   0.000  0.00  0.00           O+0
HETATM   13  H   UNK     0       2.706  -3.070   0.000  0.00  0.00           H+0
HETATM   14  H   UNK     0       1.450  -5.099   0.000  0.00  0.00           H+0
CONECT    1    9                                                            
CONECT    2    9                                                            
CONECT    3   10                                                            
CONECT    4    5    7                                                       
CONECT    5    4   10                                                       
CONECT    6    7    8                                                       
CONECT    7    4    6    9   13                                             
CONECT    8    6   10   11   14                                             
CONECT    9    1    2    7   12                                             
CONECT   10    3    5    8   12                                             
CONECT   11    8                                                            
CONECT   12    9   10                                                       
CONECT   13    7                                                            
CONECT   14    8                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END

COMPND    HMDB0059610
HETATM    1  C1  UNL     1       2.203  -1.182  -0.049  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.274  -0.005   0.249  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.111   1.056   0.899  1.00  0.00           C  
HETATM    4  O1  UNL     1       0.268  -0.346   1.130  1.00  0.00           O  
HETATM    5  C4  UNL     1      -0.988  -0.371   0.586  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.970  -0.764   1.658  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.966  -1.382  -0.561  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.045  -0.810  -1.629  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.680   0.419  -1.063  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.377   1.484  -0.917  1.00  0.00           C  
HETATM   11  C10 UNL     1      -1.440   0.938   0.002  1.00  0.00           C  
HETATM   12  O2  UNL     1      -1.744   1.896   0.935  1.00  0.00           O  
HETATM   13  H1  UNL     1       2.483  -1.194  -1.143  1.00  0.00           H  
HETATM   14  H2  UNL     1       3.158  -1.096   0.494  1.00  0.00           H  
HETATM   15  H3  UNL     1       1.758  -2.145   0.185  1.00  0.00           H  
HETATM   16  H4  UNL     1       2.793   1.579   0.229  1.00  0.00           H  
HETATM   17  H5  UNL     1       1.473   1.748   1.516  1.00  0.00           H  
HETATM   18  H6  UNL     1       2.748   0.528   1.669  1.00  0.00           H  
HETATM   19  H7  UNL     1      -2.619  -1.567   1.278  1.00  0.00           H  
HETATM   20  H8  UNL     1      -1.442  -1.065   2.602  1.00  0.00           H  
HETATM   21  H9  UNL     1      -2.607   0.118   1.958  1.00  0.00           H  
HETATM   22  H10 UNL     1      -1.988  -1.558  -0.935  1.00  0.00           H  
HETATM   23  H11 UNL     1      -0.602  -2.372  -0.191  1.00  0.00           H  
HETATM   24  H12 UNL     1      -0.664  -0.411  -2.474  1.00  0.00           H  
HETATM   25  H13 UNL     1       0.664  -1.546  -2.020  1.00  0.00           H  
HETATM   26  H14 UNL     1       1.445   0.733  -1.784  1.00  0.00           H  
HETATM   27  H15 UNL     1       0.002   2.457  -0.613  1.00  0.00           H  
HETATM   28  H16 UNL     1      -0.841   1.597  -1.940  1.00  0.00           H  
HETATM   29  H17 UNL     1      -2.394   0.720  -0.561  1.00  0.00           H  
HETATM   30  H18 UNL     1      -2.374   2.544   0.492  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3    4    9
CONECT    3   16   17   18
CONECT    4    5
CONECT    5    6    7   11
CONECT    6   19   20   21
CONECT    7    8   22   23
CONECT    8    9   24   25
CONECT    9   10   26
CONECT   10   11   27   28
CONECT   11   12   29
CONECT   12   30
END

HMDB0059610
     RDKit          3D
2-Exo-hydroxy-1,8-cineole
 30 31  0  0  0  0  0  0  0  0999 V2000
    2.2032   -1.1825   -0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2739   -0.0050    0.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1111    1.0560    0.8987 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2678   -0.3460    1.1304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9882   -0.3714    0.5858 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9698   -0.7644    1.6581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9660   -1.3819   -0.5609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0452   -0.8103   -1.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6805    0.4186   -1.0632 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3774    1.4837   -0.9172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4396    0.9376    0.0020 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7437    1.8959    0.9348 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4831   -1.1939   -1.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1577   -1.0958    0.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7580   -2.1454    0.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7927    1.5789    0.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4725    1.7484    1.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7478    0.5277    1.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6186   -1.5673    1.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4417   -1.0647    2.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6067    0.1182    1.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9884   -1.5583   -0.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6015   -2.3721   -0.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6636   -0.4112   -2.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6641   -1.5458   -2.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4446    0.7334   -1.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021    2.4574   -0.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8409    1.5967   -1.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3939    0.7198   -0.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3740    2.5435    0.4921 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  1
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  9  2  1  0
 11  5  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  3 17  1  0
  3 18  1  0
  6 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  6
 10 27  1  0
 10 28  1  0
 11 29  1  6
 12 30  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
6-endo-Hydroxycineole	ChEBI

Chemical Formula

C₁₀H₁₈O₂

Average Molecular Weight

170.2487

Monoisotopic Molecular Weight

170.13067982

IUPAC Name

(1R,4S,6S)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-ol

Traditional Name

6-endo-hydroxycineole

CAS Registry Number

Not Available

SMILES

[H][C@]1(O)C[C@]2([H])CC[C@@]1(C)OC2(C)C

InChI Identifier

InChI=1S/C10H18O2/c1-9(2)7-4-5-10(3,12-9)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7-,8-,10+/m0/s1

InChI Key

YVCUGZBVCHODNB-OYNCUSHFSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oxanes. Oxanes are compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Oxanes

Sub Class

Not Available

Direct Parent

Oxanes

Alternative Parents

Substituents

Oxane
Cyclic alcohol
Secondary alcohol
Oxacycle
Ether
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

cineole (CHEBI:16271 )
Menthane monoterpenoids (LMPR0102090065 )

Ontology

Not Available

Exogenous (HMDB: HMDB0059610)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	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	5.09 g/L	ALOGPS
logP	1.83	ALOGPS
logP	1.27	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	13.99	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	29.46 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	47.22 m³·mol⁻¹	ChemAxon
Polarizability	19.35 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	137.62	31661259
DarkChem	[M-H]-	136.308	31661259
DeepCCS	[M+H]+	142.62	30932474
DeepCCS	[M-H]-	140.224	30932474
DeepCCS	[M-2H]-	174.012	30932474
DeepCCS	[M+Na]+	148.643	30932474
AllCCS	[M+H]+	137.6	32859911
AllCCS	[M+H-H2O]+	133.4	32859911
AllCCS	[M+NH4]+	141.6	32859911
AllCCS	[M+Na]+	142.7	32859911
AllCCS	[M-H]-	142.2	32859911
AllCCS	[M+Na-2H]-	143.2	32859911
AllCCS	[M+HCOO]-	144.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Exo-hydroxy-1,8-cineole	[H][C@]1(O)C[C@]2([H])CC[C@@]1(C)OC2(C)C	1838.2	Standard polar	33892256
2-Exo-hydroxy-1,8-cineole	[H][C@]1(O)C[C@]2([H])CC[C@@]1(C)OC2(C)C	1217.7	Standard non polar	33892256
2-Exo-hydroxy-1,8-cineole	[H][C@]1(O)C[C@]2([H])CC[C@@]1(C)OC2(C)C	1225.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Exo-hydroxy-1,8-cineole,1TMS,isomer #1	CC1(C)O[C@]2(C)CC[C@H]1C[C@@H]2O[Si](C)(C)C	1286.6	Semi standard non polar	33892256
2-Exo-hydroxy-1,8-cineole,1TBDMS,isomer #1	CC1(C)O[C@]2(C)CC[C@H]1C[C@@H]2O[Si](C)(C)C(C)(C)C	1580.2	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 - 2-Exo-hydroxy-1,8-cineole GC-MS (Non-derivatized) - 70eV, Positive	splash10-0pk9-3900000000-e3380d30c4d757a582ed	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Exo-hydroxy-1,8-cineole GC-MS (1 TMS) - 70eV, Positive	splash10-00b9-9220000000-83e9133d1ffb30832495	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Exo-hydroxy-1,8-cineole 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 - 2-Exo-hydroxy-1,8-cineole 10V, Positive-QTOF	splash10-00di-0900000000-54a5a9ff57993909cb3d	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Exo-hydroxy-1,8-cineole 20V, Positive-QTOF	splash10-00di-0900000000-d39856b444fd554033d8	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Exo-hydroxy-1,8-cineole 40V, Positive-QTOF	splash10-0udr-0900000000-dd5e5fd62d3a582702a8	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Exo-hydroxy-1,8-cineole 10V, Negative-QTOF	splash10-014i-0900000000-b1c037e11622fdbab767	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Exo-hydroxy-1,8-cineole 20V, Negative-QTOF	splash10-014i-0900000000-bdd2affa8ea18210fc81	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Exo-hydroxy-1,8-cineole 40V, Negative-QTOF	splash10-0uxr-0900000000-5aa303e05aba50faf62b	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Exo-hydroxy-1,8-cineole 10V, Positive-QTOF	splash10-00di-0900000000-12cacfa6f23da6d467ea	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Exo-hydroxy-1,8-cineole 20V, Positive-QTOF	splash10-00di-0900000000-12cacfa6f23da6d467ea	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Exo-hydroxy-1,8-cineole 40V, Positive-QTOF	splash10-0fk9-0900000000-cea264185cc2eb5d4be6	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Exo-hydroxy-1,8-cineole 10V, Negative-QTOF	splash10-014i-0900000000-efbd93a1a83feefc94df	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Exo-hydroxy-1,8-cineole 20V, Negative-QTOF	splash10-014i-0900000000-efbd93a1a83feefc94df	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Exo-hydroxy-1,8-cineole 40V, Negative-QTOF	splash10-014i-0900000000-81bb90584048a50d9e52	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6857383

PDB ID

Not Available

ChEBI ID

16271

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

Miyazawa M, Shindo M, Shimada T: Oxidation of 1,8-cineole, the monoterpene cyclic ether originated from eucalyptus polybractea, by cytochrome P450 3A enzymes in rat and human liver microsomes. Drug Metab Dispos. 2001 Feb;29(2):200-5. [PubMed:11159812 ]
Miyazawa M, Shindo M, Shimada T: Roles of cytochrome P450 3A enzymes in the 2-hydroxylation of 1,4-cineole, a monoterpene cyclic ether, by rat and human liver microsomes. Xenobiotica. 2001 Oct;31(10):713-23. [PubMed:11695850 ]

Showing metabocard for 2-Exo-hydroxy-1,8-cineole (HMDB0059610)

MOL for HMDB0059610 (2-Exo-hydroxy-1,8-cineole)

3D MOL for HMDB0059610 (2-Exo-hydroxy-1,8-cineole)

3D SDF for HMDB0059610 (2-Exo-hydroxy-1,8-cineole)

3D-SDF for HMDB0059610 (2-Exo-hydroxy-1,8-cineole)

PDB for HMDB0059610 (2-Exo-hydroxy-1,8-cineole)

3D PDB for HMDB0059610 (2-Exo-hydroxy-1,8-cineole)

SMILES for HMDB0059610 (2-Exo-hydroxy-1,8-cineole)

INCHI for HMDB0059610 (2-Exo-hydroxy-1,8-cineole)

Structure for HMDB0059610 (2-Exo-hydroxy-1,8-cineole)

3D Structure for HMDB0059610 (2-Exo-hydroxy-1,8-cineole)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra