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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:28:31 UTC

Update Date

2022-03-07 02:55:14 UTC

HMDB ID

HMDB0037234

Secondary Accession Numbers

HMDB37234

Metabolite Identification

Common Name

Koraiol

Description

Koraiol belongs to the class of organic compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ). Based on a literature review very few articles have been published on Koraiol.

Structure

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

HMDB0037234
     RDKit          3D
Koraiol
 42 44  0  0  0  0  0  0  0  0999 V2000
    3.4170   -0.5296    1.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4509   -0.3107    0.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8982   -0.8664   -1.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0267    1.1787    0.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7633    0.6463   -0.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9761   -0.5269    0.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3108   -1.7441    0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8536   -1.6372   -0.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9697   -0.7469   -0.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8889   -1.5604    0.6396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7420   -0.4459   -1.3983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4759    0.3926    0.4826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2515    1.6174    0.7448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8775    2.3246    0.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5122    1.2882   -0.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0391    1.6826   -1.6645 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4250   -0.6355    0.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4070    0.3100    2.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1963   -1.4487    1.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3439   -0.0435   -1.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1765   -1.4180   -1.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7667   -1.5652   -0.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8980    1.5038    1.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6689    1.7955   -0.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9822    0.2182   -1.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9341   -0.2347    1.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0505   -2.3052    1.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0361   -2.4415   -0.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4732   -1.3593   -1.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2812   -2.6569   -0.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2614   -2.1955    1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4606   -0.8133    1.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5860   -2.1798    0.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6335   -0.1006   -1.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0489    0.0597    1.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6536    1.7360    1.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9893    1.9810    0.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9205    3.3368    0.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3500    2.2919    1.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6646    0.9650   -2.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5866    2.6679   -1.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1074    1.7697   -1.7685 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
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  6  2  1  0
 15 12  1  0
 15  5  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
 10 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 16 40  1  0
 16 41  1  0
 16 42  1  0
M  END

  Mrv0541 05061309392D          

 16 18  0  0  0  0            999 V2000
    5.2090    0.5141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0784    1.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8521    0.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4238    2.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7354    2.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4203    1.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9346    0.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9921    2.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0497    0.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9190    1.5428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4046    0.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0653    1.5428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640    1.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5796    0.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2488    2.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0653    3.1515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
 10  5  1  0  0  0  0
 11  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12  6  1  0  0  0  0
 13  1  1  0  0  0  0
 13  2  1  0  0  0  0
 13  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14  3  1  0  0  0  0
 14  7  1  0  0  0  0
 14 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15  4  1  0  0  0  0
 15  8  1  0  0  0  0
 15 12  1  0  0  0  0
 16 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037234

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)CC2C1CCC(C)(O)C1CCC21C

> <INCHI_IDENTIFIER>
InChI=1S/C15H26O/c1-13(2)9-11-10(13)5-8-15(4,16)12-6-7-14(11,12)3/h10-12,16H,5-9H2,1-4H3

> <INCHI_KEY>
CPLGPDHGFNXBOA-UHFFFAOYSA-N

> <FORMULA>
C15H26O

> <MOLECULAR_WEIGHT>
222.3663

> <EXACT_MASS>
222.198365454

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
27.43421947167757

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,6,10,10-tetramethyltricyclo[7.2.0.0²,⁵]undecan-6-ol

> <ALOGPS_LOGP>
3.56

> <JCHEM_LOGP>
3.191530442666666

> <ALOGPS_LOGS>
-4.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5152663289571463

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
66.5265

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.53e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6,10,10-tetramethyltricyclo[7.2.0.0²,⁵]undecan-6-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0037234
     RDKit          3D
Koraiol
 42 44  0  0  0  0  0  0  0  0999 V2000
    3.4170   -0.5296    1.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4509   -0.3107    0.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8982   -0.8664   -1.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0267    1.1787    0.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7633    0.6463   -0.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9761   -0.5269    0.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3108   -1.7441    0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8536   -1.6372   -0.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9697   -0.7469   -0.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8889   -1.5604    0.6396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7420   -0.4459   -1.3983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4759    0.3926    0.4826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2515    1.6174    0.7448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8775    2.3246    0.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5122    1.2882   -0.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0391    1.6826   -1.6645 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4250   -0.6355    0.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4070    0.3100    2.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1963   -1.4487    1.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3439   -0.0435   -1.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1765   -1.4180   -1.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7667   -1.5652   -0.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8980    1.5038    1.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6689    1.7955   -0.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9822    0.2182   -1.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9341   -0.2347    1.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0505   -2.3052    1.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0361   -2.4415   -0.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4732   -1.3593   -1.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2812   -2.6569   -0.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2614   -2.1955    1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4606   -0.8133    1.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5860   -2.1798    0.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6335   -0.1006   -1.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0489    0.0597    1.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6536    1.7360    1.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9893    1.9810    0.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9205    3.3368    0.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3500    2.2919    1.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6646    0.9650   -2.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5866    2.6679   -1.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1074    1.7697   -1.7685 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
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  6  2  1  0
 15 12  1  0
 15  5  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
 10 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 16 40  1  0
 16 41  1  0
 16 42  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       9.723   0.960   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.480   3.124   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.324   0.222   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.658   4.381   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.973   4.381   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.651   1.920   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.611   0.716   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.585   5.050   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.559   0.716   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.315   2.880   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.355   1.676   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.855   2.880   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.519   1.920   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.815   1.676   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.198   4.381   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.855   5.883   0.000  0.00  0.00           O+0
CONECT    1   13                                                            
CONECT    2   13                                                            
CONECT    3   14                                                            
CONECT    4   15                                                            
CONECT    5    8   10                                                       
CONECT    6    7   12                                                       
CONECT    7    6   14                                                       
CONECT    8    5   15                                                       
CONECT    9   11   13                                                       
CONECT   10    5   11   13                                                  
CONECT   11    9   10   14                                                  
CONECT   12    6   14   15                                                  
CONECT   13    1    2    9   10                                             
CONECT   14    3    7   11   12                                             
CONECT   15    4    8   12   16                                             
CONECT   16   15                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   36    0
END

COMPND    HMDB0037234
HETATM    1  C1  UNL     1       3.417  -0.530   1.354  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.451  -0.311   0.237  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.898  -0.866  -1.047  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.027   1.179   0.191  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.763   0.646  -0.369  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.976  -0.527   0.602  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.311  -1.744   0.188  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.854  -1.637  -0.736  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.970  -0.747  -0.277  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.889  -1.560   0.640  1.00  0.00           C  
HETATM   11  O1  UNL     1      -2.742  -0.446  -1.398  1.00  0.00           O  
HETATM   12  C11 UNL     1      -1.476   0.393   0.483  1.00  0.00           C  
HETATM   13  C12 UNL     1      -2.251   1.617   0.745  1.00  0.00           C  
HETATM   14  C13 UNL     1      -0.877   2.325   0.691  1.00  0.00           C  
HETATM   15  C14 UNL     1      -0.512   1.288  -0.315  1.00  0.00           C  
HETATM   16  C15 UNL     1      -1.039   1.683  -1.664  1.00  0.00           C  
HETATM   17  H1  UNL     1       4.425  -0.635   0.924  1.00  0.00           H  
HETATM   18  H2  UNL     1       3.407   0.310   2.100  1.00  0.00           H  
HETATM   19  H3  UNL     1       3.196  -1.449   1.919  1.00  0.00           H  
HETATM   20  H4  UNL     1       3.344  -0.043  -1.680  1.00  0.00           H  
HETATM   21  H5  UNL     1       2.177  -1.418  -1.638  1.00  0.00           H  
HETATM   22  H6  UNL     1       3.767  -1.565  -0.870  1.00  0.00           H  
HETATM   23  H7  UNL     1       1.898   1.504   1.247  1.00  0.00           H  
HETATM   24  H8  UNL     1       2.669   1.796  -0.439  1.00  0.00           H  
HETATM   25  H9  UNL     1       0.982   0.218  -1.396  1.00  0.00           H  
HETATM   26  H10 UNL     1       0.934  -0.235   1.686  1.00  0.00           H  
HETATM   27  H11 UNL     1      -0.051  -2.305   1.101  1.00  0.00           H  
HETATM   28  H12 UNL     1       1.036  -2.442  -0.290  1.00  0.00           H  
HETATM   29  H13 UNL     1      -0.473  -1.359  -1.747  1.00  0.00           H  
HETATM   30  H14 UNL     1      -1.281  -2.657  -0.851  1.00  0.00           H  
HETATM   31  H15 UNL     1      -2.261  -2.196   1.281  1.00  0.00           H  
HETATM   32  H16 UNL     1      -3.461  -0.813   1.261  1.00  0.00           H  
HETATM   33  H17 UNL     1      -3.586  -2.180   0.053  1.00  0.00           H  
HETATM   34  H18 UNL     1      -3.634  -0.101  -1.078  1.00  0.00           H  
HETATM   35  H19 UNL     1      -1.049   0.060   1.451  1.00  0.00           H  
HETATM   36  H20 UNL     1      -2.654   1.736   1.795  1.00  0.00           H  
HETATM   37  H21 UNL     1      -2.989   1.981   0.049  1.00  0.00           H  
HETATM   38  H22 UNL     1      -0.921   3.337   0.278  1.00  0.00           H  
HETATM   39  H23 UNL     1      -0.350   2.292   1.663  1.00  0.00           H  
HETATM   40  H24 UNL     1      -0.665   0.965  -2.448  1.00  0.00           H  
HETATM   41  H25 UNL     1      -0.587   2.668  -1.927  1.00  0.00           H  
HETATM   42  H26 UNL     1      -2.107   1.770  -1.768  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3    4    6
CONECT    3   20   21   22
CONECT    4    5   23   24
CONECT    5    6   15   25
CONECT    6    7   26
CONECT    7    8   27   28
CONECT    8    9   29   30
CONECT    9   10   11   12
CONECT   10   31   32   33
CONECT   11   34
CONECT   12   13   15   35
CONECT   13   14   36   37
CONECT   14   15   38   39
CONECT   15   16
CONECT   16   40   41   42
END

HMDB0037234
     RDKit          3D
Koraiol
 42 44  0  0  0  0  0  0  0  0999 V2000
    3.4170   -0.5296    1.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4509   -0.3107    0.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8982   -0.8664   -1.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0267    1.1787    0.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7633    0.6463   -0.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9761   -0.5269    0.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3108   -1.7441    0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8536   -1.6372   -0.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9697   -0.7469   -0.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8889   -1.5604    0.6396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7420   -0.4459   -1.3983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4759    0.3926    0.4826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2515    1.6174    0.7448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8775    2.3246    0.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5122    1.2882   -0.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0391    1.6826   -1.6645 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4250   -0.6355    0.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4070    0.3100    2.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1963   -1.4487    1.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3439   -0.0435   -1.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1765   -1.4180   -1.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7667   -1.5652   -0.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8980    1.5038    1.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6689    1.7955   -0.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9822    0.2182   -1.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9341   -0.2347    1.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0505   -2.3052    1.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0361   -2.4415   -0.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4732   -1.3593   -1.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2812   -2.6569   -0.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2614   -2.1955    1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4606   -0.8133    1.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5860   -2.1798    0.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6335   -0.1006   -1.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0489    0.0597    1.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6536    1.7360    1.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9893    1.9810    0.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9205    3.3368    0.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3500    2.2919    1.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6646    0.9650   -2.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5866    2.6679   -1.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1074    1.7697   -1.7685 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
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  6  2  1  0
 15 12  1  0
 15  5  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
 10 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 16 40  1  0
 16 41  1  0
 16 42  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2,6,10,10-tetramethyltricyclo[7.2.0.02,5]Undecan-6-ol, 9ci	HMDB
Korayol	HMDB

Chemical Formula

C₁₅H₂₆O

Average Molecular Weight

222.3663

Monoisotopic Molecular Weight

222.198365454

IUPAC Name

2,6,10,10-tetramethyltricyclo[7.2.0.0²,⁵]undecan-6-ol

Traditional Name

2,6,10,10-tetramethyltricyclo[7.2.0.0²,⁵]undecan-6-ol

CAS Registry Number

72188-51-3

SMILES

CC1(C)CC2C1CCC(C)(O)C1CCC21C

InChI Identifier

InChI=1S/C15H26O/c1-13(2)9-11-10(13)5-8-15(4,16)12-6-7-14(11,12)3/h10-12,16H,5-9H2,1-4H3

InChI Key

CPLGPDHGFNXBOA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ).

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Tertiary alcohols

Alternative Parents

Substituents

Tertiary alcohol
Cyclic alcohol
Hydrocarbon derivative
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Source

Endogenous

Endogenous (HMDB: HMDB0037234)

Exogenous

Food

Food (HMDB: HMDB0037234)

Exogenous (HMDB: HMDB0037234)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0037234)

Role

Biological role

Energy source (HMDB: HMDB0037234)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0037234)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	92.5 - 93 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0085 g/L	ALOGPS
logP	3.56	ALOGPS
logP	3.19	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Basic)	-0.52	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	66.53 m³·mol⁻¹	ChemAxon
Polarizability	27.43 Å³	ChemAxon
Number of Rings	3	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]+	152.524	31661259
DarkChem	[M-H]-	149.717	31661259
DeepCCS	[M-2H]-	185.49	30932474
DeepCCS	[M+Na]+	160.362	30932474
AllCCS	[M+H]+	152.6	32859911
AllCCS	[M+H-H2O]+	148.9	32859911
AllCCS	[M+NH4]+	156.0	32859911
AllCCS	[M+Na]+	157.0	32859911
AllCCS	[M-H]-	162.2	32859911
AllCCS	[M+Na-2H]-	162.6	32859911
AllCCS	[M+HCOO]-	163.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Koraiol	CC1(C)CC2C1CCC(C)(O)C1CCC21C	2112.0	Standard polar	33892256
Koraiol	CC1(C)CC2C1CCC(C)(O)C1CCC21C	1592.3	Standard non polar	33892256
Koraiol	CC1(C)CC2C1CCC(C)(O)C1CCC21C	1560.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Koraiol,1TMS,isomer #1	CC1(C)CC2C1CCC(C)(O[Si](C)(C)C)C1CCC21C	1747.1	Semi standard non polar	33892256
Koraiol,1TBDMS,isomer #1	CC1(C)CC2C1CCC(C)(O[Si](C)(C)C(C)(C)C)C1CCC21C	1997.8	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 - Koraiol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0rkc-4920000000-caa7481ab196305e3eea	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Koraiol GC-MS (1 TMS) - 70eV, Positive	splash10-0170-5290000000-d5a31ec2166d9ae8b5d6	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Koraiol 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 - Koraiol 10V, Positive-QTOF	splash10-0ab9-0090000000-46df36b14fbc06325088	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Koraiol 20V, Positive-QTOF	splash10-0ab9-1390000000-53ddc84a00cae26d397a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Koraiol 40V, Positive-QTOF	splash10-0671-9700000000-f690e0ac7c670ab49e99	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Koraiol 10V, Negative-QTOF	splash10-00di-0090000000-e6418d3cc1ca2bf338b2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Koraiol 20V, Negative-QTOF	splash10-00di-0090000000-af1f1f923a15e94962d1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Koraiol 40V, Negative-QTOF	splash10-06vi-2910000000-4a9bfde3b4a304bcf453	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Koraiol 10V, Negative-QTOF	splash10-00di-0090000000-ab61d8a2af41e6ed2e49	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Koraiol 20V, Negative-QTOF	splash10-00di-0090000000-ab61d8a2af41e6ed2e49	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Koraiol 40V, Negative-QTOF	splash10-00di-0090000000-ab61d8a2af41e6ed2e49	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Koraiol 10V, Positive-QTOF	splash10-0a4i-3290000000-5d16c1a525323ae57117	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Koraiol 20V, Positive-QTOF	splash10-0avj-7930000000-84c7e3d7d54a3a3868d4	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Koraiol 40V, Positive-QTOF	splash10-066r-9000000000-66df572212b787b90f88	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB016241

KNApSAcK ID

Not Available

Chemspider ID

35014392

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14657397

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1859431

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Koraiol (HMDB0037234)

MOL for HMDB0037234 (Koraiol)

3D MOL for HMDB0037234 (Koraiol)

3D SDF for HMDB0037234 (Koraiol)

3D-SDF for HMDB0037234 (Koraiol)

PDB for HMDB0037234 (Koraiol)

3D PDB for HMDB0037234 (Koraiol)

SMILES for HMDB0037234 (Koraiol)

INCHI for HMDB0037234 (Koraiol)

Structure for HMDB0037234 (Koraiol)

3D Structure for HMDB0037234 (Koraiol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra