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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 02:18:19 UTC

Update Date

2021-09-24 02:18:19 UTC

HMDB ID

HMDB0303492

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Cedrol

Description

Cedrol is a member of the class of compounds known as cedrane and isocedrane sesquiterpenoids. Cedrane and isocedrane sesquiterpenoids are sesquiternoids with a structure based on the cedrane or the isocedrane skeleton. Cedrane is a tricyclic molecules a 3,6,8,8-tetramethyl-1H-3a,7-methano-azulene moiety. Isocedrane is a rearranged cedrane arising from the migration of methyl group moved from the 6-position to the 4-position. Cedrol is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Cedrol is a sweet, cedarwood, and dry tasting compound found in ginger, pepper (spice), and peppermint, which makes cedrol a potential biomarker for the consumption of these food products. Cedrol is a sesquiterpene alcohol found in the essential oil of conifers (cedar oil), especially in the genera Cupressus (cypress) and Juniperus (juniper). It has also been identified in Origanum onites, a plant related to oregano. Its main uses are in the chemistry of aroma compounds. It makes up about 19% of cedarwood oil Texas and 15.8% of cedarwood oil Virginia .

Structure

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

HMDB0303492
     RDKit          3D
Cedrol
 42 44  0  0  0  0  0  0  0  0999 V2000
   -2.8446   -1.5566    0.7678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1874   -0.9943   -0.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8814    0.3275   -0.7700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9089    1.4114   -0.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8822    0.6903    0.5076 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4734    1.3167    0.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3215    2.6721   -0.4535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0906    1.5837    1.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2172    0.4304   -0.6618 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0766   -0.3391   -1.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7762   -0.6622   -0.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0540   -1.6746    0.6714 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3860   -1.8520    0.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1009   -0.5843   -0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1577   -0.9697   -1.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8195   -0.1401    1.0565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -2.5477    1.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9627   -1.6387    0.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6219   -0.8377    1.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2924   -1.6908   -1.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1418    0.4294   -1.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8006    0.4613   -0.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4368    2.1915    0.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5101    1.8683   -1.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1441    0.6481    1.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3896    2.5452   -1.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5286    3.2403   -0.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2415    3.2584   -0.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4534    2.3816    2.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1038    2.0316    1.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0302    0.7218    2.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7956    1.0041   -1.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5077   -1.2410   -1.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4387    0.3223   -2.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5488   -2.6711    0.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2188   -1.4257    1.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5114   -2.6333   -0.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8821   -2.3101    1.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7001   -1.2945   -2.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7035   -0.0092   -1.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9006   -1.6539   -0.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8180   -0.8093    1.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 11  2  1  0
 11  5  1  0
 14  9  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  7 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 15 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
M  END

  Mrv0541 02241216232D          

 16 18  0  0  0  0            999 V2000
   -1.8278   -0.7174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8278    0.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1132    0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3985    0.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3985   -0.7174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3160    0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0308    0.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0308   -0.7174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3985    0.9317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0308    0.9317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3160    1.3440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1132    1.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6134    1.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7454    0.5194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8278   -0.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2437   -1.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303492

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CCC2C(C)(C)C3CC12CCC3(C)O

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

> <INCHI_KEY>
SVURIXNDRWRAFU-UHFFFAOYSA-N

> <FORMULA>
C15H26O

> <MOLECULAR_WEIGHT>
222.3663

> <EXACT_MASS>
222.198365454

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
26.9919423473765

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,6,6,8-tetramethyltricyclo[5.3.1.0¹,⁵]undecan-8-ol

> <ALOGPS_LOGP>
3.53

> <JCHEM_LOGP>
3.191530442666666

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5155835212848653

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
66.5265

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.80e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cedrol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0303492
     RDKit          3D
Cedrol
 42 44  0  0  0  0  0  0  0  0999 V2000
   -2.8446   -1.5566    0.7678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1874   -0.9943   -0.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8814    0.3275   -0.7700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9089    1.4114   -0.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8822    0.6903    0.5076 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4734    1.3167    0.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3215    2.6721   -0.4535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0906    1.5837    1.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2172    0.4304   -0.6618 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0766   -0.3391   -1.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7762   -0.6622   -0.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0540   -1.6746    0.6714 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3860   -1.8520    0.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1009   -0.5843   -0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1577   -0.9697   -1.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8195   -0.1401    1.0565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -2.5477    1.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9627   -1.6387    0.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6219   -0.8377    1.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2924   -1.6908   -1.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1418    0.4294   -1.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8006    0.4613   -0.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4368    2.1915    0.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5101    1.8683   -1.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1441    0.6481    1.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3896    2.5452   -1.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5286    3.2403   -0.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2415    3.2584   -0.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4534    2.3816    2.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1038    2.0316    1.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0302    0.7218    2.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7956    1.0041   -1.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5077   -1.2410   -1.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4387    0.3223   -2.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5488   -2.6711    0.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2188   -1.4257    1.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5114   -2.6333   -0.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8821   -2.3101    1.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7001   -1.2945   -2.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7035   -0.0092   -1.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9006   -1.6539   -0.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8180   -0.8093    1.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 11  2  1  0
 11  5  1  0
 14  9  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  7 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 15 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
M  END

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      -3.412  -1.339   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.412   0.200   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.078   0.972   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.744   0.200   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.744  -1.339   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.590   0.972   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.924   0.200   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.924  -1.339   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.744   1.739   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.924   1.739   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.590   2.509   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.078   2.511   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.012   2.827   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       3.258   0.970   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       3.412  -1.737   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.322  -2.827   0.000  0.00  0.00           C+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   12                                                  
CONECT    4    3    5    6    9                                             
CONECT    5    1    4    8                                                  
CONECT    6    4    7                                                       
CONECT    7    6    8   10                                                  
CONECT    8    5    7   15   16                                             
CONECT    9    4   11                                                       
CONECT   10    7   11   13   14                                             
CONECT   11    9   10                                                       
CONECT   12    3                                                            
CONECT   13   10                                                            
CONECT   14   10                                                            
CONECT   15    8                                                            
CONECT   16    8                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   36    0
END

COMPND    HMDB0303492
HETATM    1  C1  UNL     1      -2.845  -1.557   0.768  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.187  -0.994  -0.471  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.881   0.328  -0.770  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.909   1.411  -0.301  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.882   0.690   0.508  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.473   1.317   0.250  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.321   2.672  -0.453  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.091   1.584   1.580  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.217   0.430  -0.662  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.077  -0.339  -1.355  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.776  -0.662  -0.153  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.054  -1.675   0.671  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.386  -1.852   0.327  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.101  -0.584  -0.036  1.00  0.00           C  
HETATM   15  C15 UNL     1       3.158  -0.970  -1.086  1.00  0.00           C  
HETATM   16  O1  UNL     1       2.819  -0.140   1.057  1.00  0.00           O  
HETATM   17  H1  UNL     1      -2.501  -2.548   1.049  1.00  0.00           H  
HETATM   18  H2  UNL     1      -3.963  -1.639   0.630  1.00  0.00           H  
HETATM   19  H3  UNL     1      -2.622  -0.838   1.600  1.00  0.00           H  
HETATM   20  H4  UNL     1      -2.292  -1.691  -1.330  1.00  0.00           H  
HETATM   21  H5  UNL     1      -3.142   0.429  -1.828  1.00  0.00           H  
HETATM   22  H6  UNL     1      -3.801   0.461  -0.178  1.00  0.00           H  
HETATM   23  H7  UNL     1      -2.437   2.191   0.301  1.00  0.00           H  
HETATM   24  H8  UNL     1      -1.510   1.868  -1.235  1.00  0.00           H  
HETATM   25  H9  UNL     1      -1.144   0.648   1.563  1.00  0.00           H  
HETATM   26  H10 UNL     1       0.390   2.545  -1.540  1.00  0.00           H  
HETATM   27  H11 UNL     1      -0.529   3.240  -0.089  1.00  0.00           H  
HETATM   28  H12 UNL     1       1.241   3.258  -0.160  1.00  0.00           H  
HETATM   29  H13 UNL     1       0.453   2.382   2.070  1.00  0.00           H  
HETATM   30  H14 UNL     1       2.104   2.032   1.535  1.00  0.00           H  
HETATM   31  H15 UNL     1       1.030   0.722   2.287  1.00  0.00           H  
HETATM   32  H16 UNL     1       1.796   1.004  -1.430  1.00  0.00           H  
HETATM   33  H17 UNL     1       0.508  -1.241  -1.833  1.00  0.00           H  
HETATM   34  H18 UNL     1      -0.439   0.322  -2.076  1.00  0.00           H  
HETATM   35  H19 UNL     1      -0.549  -2.671   0.469  1.00  0.00           H  
HETATM   36  H20 UNL     1      -0.219  -1.426   1.743  1.00  0.00           H  
HETATM   37  H21 UNL     1       1.511  -2.633  -0.475  1.00  0.00           H  
HETATM   38  H22 UNL     1       1.882  -2.310   1.229  1.00  0.00           H  
HETATM   39  H23 UNL     1       2.700  -1.295  -2.023  1.00  0.00           H  
HETATM   40  H24 UNL     1       3.704  -0.009  -1.292  1.00  0.00           H  
HETATM   41  H25 UNL     1       3.901  -1.654  -0.663  1.00  0.00           H  
HETATM   42  H26 UNL     1       2.818  -0.809   1.806  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3   11   20
CONECT    3    4   21   22
CONECT    4    5   23   24
CONECT    5    6   11   25
CONECT    6    7    8    9
CONECT    7   26   27   28
CONECT    8   29   30   31
CONECT    9   10   14   32
CONECT   10   11   33   34
CONECT   11   12
CONECT   12   13   35   36
CONECT   13   14   37   38
CONECT   14   15   16
CONECT   15   39   40   41
CONECT   16   42
END

HMDB0303492
     RDKit          3D
Cedrol
 42 44  0  0  0  0  0  0  0  0999 V2000
   -2.8446   -1.5566    0.7678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1874   -0.9943   -0.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8814    0.3275   -0.7700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9089    1.4114   -0.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8822    0.6903    0.5076 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4734    1.3167    0.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3215    2.6721   -0.4535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0906    1.5837    1.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2172    0.4304   -0.6618 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0766   -0.3391   -1.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7762   -0.6622   -0.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0540   -1.6746    0.6714 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3860   -1.8520    0.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1009   -0.5843   -0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1577   -0.9697   -1.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8195   -0.1401    1.0565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -2.5477    1.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9627   -1.6387    0.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6219   -0.8377    1.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2924   -1.6908   -1.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1418    0.4294   -1.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8006    0.4613   -0.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4368    2.1915    0.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5101    1.8683   -1.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1441    0.6481    1.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3896    2.5452   -1.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5286    3.2403   -0.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2415    3.2584   -0.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4534    2.3816    2.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1038    2.0316    1.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0302    0.7218    2.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7956    1.0041   -1.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5077   -1.2410   -1.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4387    0.3223   -2.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5488   -2.6711    0.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2188   -1.4257    1.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5114   -2.6333   -0.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8821   -2.3101    1.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7001   -1.2945   -2.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7035   -0.0092   -1.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9006   -1.6539   -0.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8180   -0.8093    1.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 11  2  1  0
 11  5  1  0
 14  9  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  7 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 15 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₅H₂₆O

Average Molecular Weight

222.3663

Monoisotopic Molecular Weight

222.198365454

IUPAC Name

2,6,6,8-tetramethyltricyclo[5.3.1.0¹,⁵]undecan-8-ol

Traditional Name

cedrol

CAS Registry Number

Not Available

SMILES

CC1CCC2C(C)(C)C3CC12CCC3(C)O

InChI Identifier

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

InChI Key

SVURIXNDRWRAFU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cedrane and isocedrane sesquiterpenoids. These are sesquiternoids with a structure based on the cedrane or the isocedrane skeleton. Cedrane is a tricyclic molecules a 3,6,8,8-tetramethyl-1H-3a,7-methano-azulene moiety. Isocedrane is a rearranged cedrane arising from the migration of methyl group moved from the 6-position to the 4-position.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Cedrane and isocedrane sesquiterpenoids

Alternative Parents

Substituents

Cedrane sesquiterpenoid
Tertiary alcohol
Cyclic alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

a sesquiterpenoid (CPD-10757 )

Ontology

Sweet

Disposition

Source

Exogenous

Exogenous (HMDB: HMDB0303492)

Food

Herb and spice

Spice

Ginger (FooDB: FOOD00206)
Pepper (Spice) (FooDB: FOOD00139)

Herb

Peppermint (FooDB: FOOD00113)

Process

Not Available

Role

Industrial application

Fragrance (HMDB: HMDB0303492)

Agriculture

Pesticide (HMDB: HMDB0303492)

Pesticide

Termiticide (HMDB: HMDB0303492)

Physical Properties

State

Not Available

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
logP	3.53	ALOGPS
logP	3.19	ChemAxon
logS	-4.5	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	26.99 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
AllCCS	[M+H]+	152.697	32859911
AllCCS	[M+H-H2O]+	148.998	32859911
AllCCS	[M+Na]+	157.126	32859911
AllCCS	[M+NH4]+	156.136	32859911
AllCCS	[M-H]-	162.095	32859911
AllCCS	[M+Na-2H]-	162.478	32859911
AllCCS	[M+HCOO]-	163.006	32859911
DeepCCS	[M-2H]-	188.472	30932474
DeepCCS	[M+Na]+	163.486	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cedrol 10V, Positive-QTOF	splash10-0ab9-0190000000-9141a986c4e58ea55e32	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cedrol 20V, Positive-QTOF	splash10-0ab9-1490000000-c14da0a8cf89b9fecda1	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cedrol 40V, Positive-QTOF	splash10-05r9-5900000000-42e1ce50eb2ff2d9681e	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cedrol 10V, Negative-QTOF	splash10-00di-0090000000-637ffd3808a0545a35a7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cedrol 20V, Negative-QTOF	splash10-00di-0090000000-274f98e5bc208a2792bf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cedrol 40V, Negative-QTOF	splash10-0a4r-3960000000-e59fb455ab08ce6dc971	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cedrol 10V, Negative-QTOF	splash10-00di-0090000000-ab61d8a2af41e6ed2e49	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cedrol 20V, Negative-QTOF	splash10-00di-0090000000-ab61d8a2af41e6ed2e49	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cedrol 40V, Negative-QTOF	splash10-00xr-0090000000-256ce3a82567888b2aef	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cedrol 10V, Positive-QTOF	splash10-0ab9-0090000000-98928aea33af98752ac6	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cedrol 20V, Positive-QTOF	splash10-05fr-0590000000-283a3a6ec099a378996f	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cedrol 40V, Positive-QTOF	splash10-006x-9440000000-b0d7ed36e7a3cda04a87	2021-10-21	Wishart 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

FDB014697

KNApSAcK ID

Not Available

Chemspider ID

455926

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

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

Not Available

Showing metabocard for Cedrol (HMDB0303492)

MOL for HMDB0303492 (Cedrol)

3D MOL for HMDB0303492 (Cedrol)

3D SDF for HMDB0303492 (Cedrol)

3D-SDF for HMDB0303492 (Cedrol)

PDB for HMDB0303492 (Cedrol)

3D PDB for HMDB0303492 (Cedrol)

SMILES for HMDB0303492 (Cedrol)

INCHI for HMDB0303492 (Cedrol)

Structure for HMDB0303492 (Cedrol)

3D Structure for HMDB0303492 (Cedrol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra