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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 05:29:23 UTC

Update Date

2021-09-24 05:29:23 UTC

HMDB ID

HMDB0303899

Secondary Accession Numbers

None

Metabolite Identification

Common Name

cedr-8(15)-en-9-ol

Description

cedr-8(15)-en-9-ol 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. cedr-8(15)-en-9-ol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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

HMDB0303899
     RDKit          3D
cedr-8(15)-en-9-ol
 40 42  0  0  0  0  0  0  0  0999 V2000
   -3.2790    1.1272    0.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9773    0.9815    0.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1817    1.8163   -0.7756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7464    1.8724   -2.0630 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2542    1.4064   -0.8787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7728    0.6023    0.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0456    0.6768    1.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3078   -0.0416    0.9721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7696   -1.1530    0.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0406   -2.4546    0.8319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5148   -1.2634   -1.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6447   -0.9172    0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5083   -1.1146   -1.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6832   -0.1607   -0.8264 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2384    0.6927    0.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8442    0.2352    1.6443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8293    1.8540   -0.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8913    0.5068    0.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2592    2.8734   -0.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5652    2.4316   -1.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4810    0.9356   -1.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8643    2.3579   -0.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2802    1.7162    1.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4216    0.1001    2.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9279   -0.4188    1.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0825   -2.7274    0.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9253   -2.2371    1.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3072   -3.2327    0.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8583   -2.3205   -1.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4475   -0.6626   -1.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9367   -0.9805   -2.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1235   -1.3620    0.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1163   -0.9869   -2.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9580   -2.1505   -1.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8516    0.4962   -1.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6045   -0.6917   -0.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6192    1.7310    0.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3529    0.7265    2.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9197   -0.8622    1.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9148    0.5979    1.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  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
  8  2  1  0
 12  6  1  0
 15  6  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
 10 26  1  0
 10 27  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
 16 38  1  0
 16 39  1  0
 16 40  1  0
M  END


  Mrv1533007131514012D          

 16 18  0  0  0  0            999 V2000
   -0.0091   -0.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0475    2.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2767    3.3862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1868    3.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7744    1.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5965    1.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1393    1.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2943    0.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0594    0.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2744    1.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6061    2.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1304    0.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2281    2.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8361    2.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    1.2560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7464    0.3676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  9  1  1  0  0  0  0
  9  5  1  0  0  0  0
 10  2  2  0  0  0  0
 11  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12  8  1  0  0  0  0
 12 10  1  0  0  0  0
 13  6  1  0  0  0  0
 14  3  1  0  0  0  0
 14  4  1  0  0  0  0
 14 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15  7  1  0  0  0  0
 15  8  1  0  0  0  0
 15  9  1  0  0  0  0
 15 13  1  0  0  0  0
 16 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303899

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CCC2C(C)(C)C3CC12CC(O)C3=C

> <INCHI_IDENTIFIER>
InChI=1S/C15H24O/c1-9-5-6-13-14(3,4)11-7-15(9,13)8-12(16)10(11)2/h9,11-13,16H,2,5-8H2,1,3-4H3

> <INCHI_KEY>
DJYWGTBEZVORGE-UHFFFAOYSA-N

> <FORMULA>
C15H24O

> <MOLECULAR_WEIGHT>
220.356

> <EXACT_MASS>
220.182715393

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
26.503347643264565

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,6,6-trimethyl-8-methylidenetricyclo[5.3.1.0¹,⁵]undecan-9-ol

> <ALOGPS_LOGP>
3.53

> <JCHEM_LOGP>
2.9282807896666667

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.68476182030719

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1870851797976343

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
66.1374

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.78e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6,6-trimethyl-8-methylidenetricyclo[5.3.1.0¹,⁵]undecan-9-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0303899
     RDKit          3D
cedr-8(15)-en-9-ol
 40 42  0  0  0  0  0  0  0  0999 V2000
   -3.2790    1.1272    0.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9773    0.9815    0.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1817    1.8163   -0.7756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7464    1.8724   -2.0630 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2542    1.4064   -0.8787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7728    0.6023    0.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0456    0.6768    1.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3078   -0.0416    0.9721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7696   -1.1530    0.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0406   -2.4546    0.8319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5148   -1.2634   -1.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6447   -0.9172    0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5083   -1.1146   -1.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6832   -0.1607   -0.8264 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2384    0.6927    0.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8442    0.2352    1.6443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8293    1.8540   -0.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8913    0.5068    0.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2592    2.8734   -0.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5652    2.4316   -1.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4810    0.9356   -1.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8643    2.3579   -0.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2802    1.7162    1.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4216    0.1001    2.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9279   -0.4188    1.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0825   -2.7274    0.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9253   -2.2371    1.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3072   -3.2327    0.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8583   -2.3205   -1.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4475   -0.6626   -1.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9367   -0.9805   -2.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1235   -1.3620    0.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1163   -0.9869   -2.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9580   -2.1505   -1.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8516    0.4962   -1.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6045   -0.6917   -0.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6192    1.7310    0.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3529    0.7265    2.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9197   -0.8622    1.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9148    0.5979    1.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  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
  8  2  1  0
 12  6  1  0
 15  6  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
 10 26  1  0
 10 27  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
 16 38  1  0
 16 39  1  0
 16 40  1  0
M  END

HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0      -0.017  -0.161   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.689   3.815   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.383   6.321   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.349   5.969   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.445   2.174   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.113   3.688   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.127   3.218   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.416   1.253   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.111   1.376   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.245   3.278   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.998   4.303   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.977   1.711   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.426   3.839   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.561   5.019   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.135   2.344   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.127   0.686   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2   10                                                            
CONECT    3   14                                                            
CONECT    4   14                                                            
CONECT    5    6    9                                                       
CONECT    6    5   13                                                       
CONECT    7   11   15                                                       
CONECT    8   12   15                                                       
CONECT    9    1    5   15                                                  
CONECT   10    2   11   12                                                  
CONECT   11    7   10   14                                                  
CONECT   12    8   10   16                                                  
CONECT   13    6   14   15                                                  
CONECT   14    3    4   11   13                                             
CONECT   15    7    8    9   13                                             
CONECT   16   12                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   36    0
END

COMPND    HMDB0303899
HETATM    1  C1  UNL     1      -3.279   1.127   0.205  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.977   0.982   0.129  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.182   1.816  -0.776  1.00  0.00           C  
HETATM    4  O1  UNL     1      -1.746   1.872  -2.063  1.00  0.00           O  
HETATM    5  C4  UNL     1       0.254   1.406  -0.879  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.773   0.602   0.258  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.046   0.677   1.499  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.308  -0.042   0.972  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.770  -1.153   0.053  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.041  -2.455   0.832  1.00  0.00           C  
HETATM   11  C10 UNL     1      -1.515  -1.263  -1.228  1.00  0.00           C  
HETATM   12  C11 UNL     1       0.645  -0.917   0.021  1.00  0.00           C  
HETATM   13  C12 UNL     1       1.508  -1.115  -1.108  1.00  0.00           C  
HETATM   14  C13 UNL     1       2.683  -0.161  -0.826  1.00  0.00           C  
HETATM   15  C14 UNL     1       2.238   0.693   0.373  1.00  0.00           C  
HETATM   16  C15 UNL     1       2.844   0.235   1.644  1.00  0.00           C  
HETATM   17  H1  UNL     1      -3.829   1.854  -0.380  1.00  0.00           H  
HETATM   18  H2  UNL     1      -3.891   0.507   0.880  1.00  0.00           H  
HETATM   19  H3  UNL     1      -1.259   2.873  -0.390  1.00  0.00           H  
HETATM   20  H4  UNL     1      -2.565   2.432  -1.989  1.00  0.00           H  
HETATM   21  H5  UNL     1       0.481   0.936  -1.880  1.00  0.00           H  
HETATM   22  H6  UNL     1       0.864   2.358  -0.909  1.00  0.00           H  
HETATM   23  H7  UNL     1      -0.280   1.716   1.734  1.00  0.00           H  
HETATM   24  H8  UNL     1       0.422   0.100   2.299  1.00  0.00           H  
HETATM   25  H9  UNL     1      -1.928  -0.419   1.778  1.00  0.00           H  
HETATM   26  H10 UNL     1      -2.083  -2.727   0.614  1.00  0.00           H  
HETATM   27  H11 UNL     1      -0.925  -2.237   1.919  1.00  0.00           H  
HETATM   28  H12 UNL     1      -0.307  -3.233   0.537  1.00  0.00           H  
HETATM   29  H13 UNL     1      -1.858  -2.320  -1.438  1.00  0.00           H  
HETATM   30  H14 UNL     1      -2.447  -0.663  -1.262  1.00  0.00           H  
HETATM   31  H15 UNL     1      -0.937  -0.980  -2.130  1.00  0.00           H  
HETATM   32  H16 UNL     1       1.124  -1.362   0.942  1.00  0.00           H  
HETATM   33  H17 UNL     1       1.116  -0.987  -2.115  1.00  0.00           H  
HETATM   34  H18 UNL     1       1.958  -2.151  -1.083  1.00  0.00           H  
HETATM   35  H19 UNL     1       2.852   0.496  -1.708  1.00  0.00           H  
HETATM   36  H20 UNL     1       3.605  -0.692  -0.599  1.00  0.00           H  
HETATM   37  H21 UNL     1       2.619   1.731   0.166  1.00  0.00           H  
HETATM   38  H22 UNL     1       2.353   0.727   2.483  1.00  0.00           H  
HETATM   39  H23 UNL     1       2.920  -0.862   1.766  1.00  0.00           H  
HETATM   40  H24 UNL     1       3.915   0.598   1.657  1.00  0.00           H  
CONECT    1    2    2   17   18
CONECT    2    3    8
CONECT    3    4    5   19
CONECT    4   20
CONECT    5    6   21   22
CONECT    6    7   12   15
CONECT    7    8   23   24
CONECT    8    9   25
CONECT    9   10   11   12
CONECT   10   26   27   28
CONECT   11   29   30   31
CONECT   12   13   32
CONECT   13   14   33   34
CONECT   14   15   35   36
CONECT   15   16   37
CONECT   16   38   39   40
END

HMDB0303899
     RDKit          3D
cedr-8(15)-en-9-ol
 40 42  0  0  0  0  0  0  0  0999 V2000
   -3.2790    1.1272    0.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9773    0.9815    0.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1817    1.8163   -0.7756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7464    1.8724   -2.0630 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2542    1.4064   -0.8787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7728    0.6023    0.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0456    0.6768    1.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3078   -0.0416    0.9721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7696   -1.1530    0.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0406   -2.4546    0.8319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5148   -1.2634   -1.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6447   -0.9172    0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5083   -1.1146   -1.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6832   -0.1607   -0.8264 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2384    0.6927    0.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8442    0.2352    1.6443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8293    1.8540   -0.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8913    0.5068    0.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2592    2.8734   -0.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5652    2.4316   -1.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4810    0.9356   -1.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8643    2.3579   -0.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2802    1.7162    1.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4216    0.1001    2.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9279   -0.4188    1.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0825   -2.7274    0.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9253   -2.2371    1.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3072   -3.2327    0.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8583   -2.3205   -1.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4475   -0.6626   -1.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9367   -0.9805   -2.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1235   -1.3620    0.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1163   -0.9869   -2.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9580   -2.1505   -1.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8516    0.4962   -1.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6045   -0.6917   -0.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6192    1.7310    0.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3529    0.7265    2.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9197   -0.8622    1.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9148    0.5979    1.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  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
  8  2  1  0
 12  6  1  0
 15  6  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
 10 26  1  0
 10 27  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
 16 38  1  0
 16 39  1  0
 16 40  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Cedr-8(15)-en-9-ol	MeSH
octahydro-3,8,8-Trimethyl-6-methylene-1H-3a,7-methanoazulen-5-ol	MeSH
Cedrenol	MeSH

Chemical Formula

C₁₅H₂₄O

Average Molecular Weight

220.356

Monoisotopic Molecular Weight

220.182715393

IUPAC Name

2,6,6-trimethyl-8-methylidenetricyclo[5.3.1.0¹,⁵]undecan-9-ol

Traditional Name

2,6,6-trimethyl-8-methylidenetricyclo[5.3.1.0¹,⁵]undecan-9-ol

CAS Registry Number

Not Available

SMILES

CC1CCC2C(C)(C)C3CC12CC(O)C3=C

InChI Identifier

InChI=1S/C15H24O/c1-9-5-6-13-14(3,4)11-7-15(9,13)8-12(16)10(11)2/h9,11-13,16H,2,5-8H2,1,3-4H3

InChI Key

DJYWGTBEZVORGE-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
Cyclic alcohol
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Not Available

Not Available

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	2.93	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	18.68	ChemAxon
pKa (Strongest Basic)	-1.2	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	66.14 m³·mol⁻¹	ChemAxon
Polarizability	26.5 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]+	152.56	32859911
AllCCS	[M+H-H2O]+	148.806	32859911
AllCCS	[M+Na]+	157.054	32859911
AllCCS	[M+NH4]+	156.049	32859911
AllCCS	[M-H]-	160.408	32859911
AllCCS	[M+Na-2H]-	160.684	32859911
AllCCS	[M+HCOO]-	161.092	32859911
DeepCCS	[M-2H]-	189.114	30932474
DeepCCS	[M+Na]+	164.466	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 - cedr-8(15)-en-9-ol 10V, Positive-QTOF	splash10-0uk9-0090000000-22d67f3dc4b256a6b8a2	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cedr-8(15)-en-9-ol 20V, Positive-QTOF	splash10-0uk9-0590000000-dbb79b97182a82ff7d53	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cedr-8(15)-en-9-ol 40V, Positive-QTOF	splash10-0h00-4900000000-6c80b431af0013f2851d	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cedr-8(15)-en-9-ol 10V, Negative-QTOF	splash10-014i-0090000000-808cd6318824912c8bf7	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cedr-8(15)-en-9-ol 20V, Negative-QTOF	splash10-014i-0090000000-001df1009c03ca3c4247	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cedr-8(15)-en-9-ol 40V, Negative-QTOF	splash10-0udu-3950000000-975589b4fcfd4bca6d7a	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cedr-8(15)-en-9-ol 10V, Positive-QTOF	splash10-00di-0090000000-a0be1c695aa70f176aed	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cedr-8(15)-en-9-ol 20V, Positive-QTOF	splash10-00fr-0960000000-8b3e6acc9ddf151b1089	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cedr-8(15)-en-9-ol 40V, Positive-QTOF	splash10-0006-9750000000-eb49e2db3e090a3ef92c	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cedr-8(15)-en-9-ol 10V, Negative-QTOF	splash10-014i-0090000000-4af4c4ee1c4acef7e18b	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cedr-8(15)-en-9-ol 20V, Negative-QTOF	splash10-014i-0090000000-4af4c4ee1c4acef7e18b	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cedr-8(15)-en-9-ol 40V, Negative-QTOF	splash10-014i-0090000000-ed2b96e68f8bf1379c9a	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

FDB029746

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

119831

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 cedr-8(15)-en-9-ol (HMDB0303899)

MOL for HMDB0303899 (cedr-8(15)-en-9-ol)

3D MOL for HMDB0303899 (cedr-8(15)-en-9-ol)

3D SDF for HMDB0303899 (cedr-8(15)-en-9-ol)

3D-SDF for HMDB0303899 (cedr-8(15)-en-9-ol)

PDB for HMDB0303899 (cedr-8(15)-en-9-ol)

3D PDB for HMDB0303899 (cedr-8(15)-en-9-ol)

SMILES for HMDB0303899 (cedr-8(15)-en-9-ol)

INCHI for HMDB0303899 (cedr-8(15)-en-9-ol)

Structure for HMDB0303899 (cedr-8(15)-en-9-ol)

3D Structure for HMDB0303899 (cedr-8(15)-en-9-ol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra