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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 19:41:58 UTC

Update Date

2021-09-23 19:41:58 UTC

HMDB ID

HMDB0302680

Secondary Accession Numbers

None

Metabolite Identification

Common Name

delta-Cadinol

Description

Delta-cadinol, also known as delta-cadinol, is a member of the class of compounds known as sesquiterpenoids. Sesquiterpenoids are terpenes with three consecutive isoprene units. Delta-cadinol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Delta-cadinol is a herbal tasting compound and can be found in a number of food items such as cloves, parsley, lemon balm, and common sage, which makes delta-cadinol a potential biomarker for the consumption of these food products.

Structure

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

HMDB0302680
     RDKit          3D
delta-Cadinol
 42 43  0  0  0  0  0  0  0  0999 V2000
   -1.7514    3.3090    0.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6526    2.3096    0.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4709    2.6177   -0.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6270    1.7326   -0.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4309    0.3748    0.1886 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4769   -0.5259   -0.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8291    0.1438   -0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5968   -1.8655    0.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0132    0.0217   -0.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3536   -1.4082    0.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8432   -1.6458    0.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3259   -2.5756   -1.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2478   -2.2465    1.2795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6520   -0.3743   -0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1887    0.5118    1.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7826    0.9295    0.8895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8266    3.5648    1.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7047    2.9491    0.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4697    4.2101   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5198    3.6527   -0.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7034    1.5446   -1.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5475    2.1527   -0.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6171    0.4609    1.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3803   -0.7062   -1.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6324   -0.6300   -0.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0556    0.9558   -0.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7908    0.4197    1.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3783   -1.7360    1.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6762   -2.2153    0.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0641   -2.6810   -0.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2804    0.3809   -1.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0583   -1.9147    0.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0210   -1.8736   -0.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3811   -2.8274   -0.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7066   -3.4947   -1.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3379   -2.0005   -1.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7253   -3.0719    1.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7043   -0.6448    0.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5451    0.1068   -1.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2310   -0.1370    2.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9071    1.3147    1.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2301    0.9113    1.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16  2  1  0
 16  9  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  1
  6 24  1  0
  7 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 12 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
M  END

  Mrv1533007131513402D          

 19 20  0  0  1  0            999 V2000
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    2.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9559    1.9192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 11  3  1  0  0  0  0
 11  5  2  0  0  0  0
 12  6  1  0  0  0  0
 12 10  1  6  0  0  0
 13  7  1  0  0  0  0
 13 11  1  0  0  0  0
 14  9  1  0  0  0  0
 14 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15  4  1  0  0  0  0
 15  8  1  0  0  0  0
 15  9  1  0  0  0  0
 16 15  1  0  0  0  0
 12 17  1  1  0  0  0
 18 13  1  0  0  0  0
 19 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302680

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]1(CC=C(C)C2([H])CCC(C)(O)CC12[H])C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C15H26O/c1-10(2)12-6-5-11(3)13-7-8-15(4,16)9-14(12)13/h5,10,12-14,16H,6-9H2,1-4H3/t12-,13?,14?,15?/m1/s1

> <INCHI_KEY>
ISOIDIYKQYJGMC-AUXXQLBISA-N

> <FORMULA>
C15H26O

> <MOLECULAR_WEIGHT>
222.372

> <EXACT_MASS>
222.198365457

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
27.53284726538007

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(8R)-2,5-dimethyl-8-(propan-2-yl)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-ol

> <ALOGPS_LOGP>
4.17

> <JCHEM_LOGP>
3.460766224

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.169572705160274

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9750288987628951

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
69.50750000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(8R)-8-isopropyl-2,5-dimethyl-3,4,4a,7,8,8a-hexahydro-1H-naphthalen-2-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0302680
     RDKit          3D
delta-Cadinol
 42 43  0  0  0  0  0  0  0  0999 V2000
   -1.7514    3.3090    0.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6526    2.3096    0.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4709    2.6177   -0.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6270    1.7326   -0.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4309    0.3748    0.1886 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4769   -0.5259   -0.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8291    0.1438   -0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5968   -1.8655    0.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0132    0.0217   -0.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3536   -1.4082    0.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8432   -1.6458    0.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3259   -2.5756   -1.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2478   -2.2465    1.2795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6520   -0.3743   -0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1887    0.5118    1.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7826    0.9295    0.8895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8266    3.5648    1.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7047    2.9491    0.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4697    4.2101   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5198    3.6527   -0.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7034    1.5446   -1.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5475    2.1527   -0.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6171    0.4609    1.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3803   -0.7062   -1.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6324   -0.6300   -0.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0556    0.9558   -0.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7908    0.4197    1.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3783   -1.7360    1.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6762   -2.2153    0.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0641   -2.6810   -0.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2804    0.3809   -1.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0583   -1.9147    0.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0210   -1.8736   -0.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3811   -2.8274   -0.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7066   -3.4947   -1.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3379   -2.0005   -1.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7253   -3.0719    1.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7043   -0.6448    0.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5451    0.1068   -1.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2310   -0.1370    2.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9071    1.3147    1.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2301    0.9113    1.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16  2  1  0
 16  9  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  1
  6 24  1  0
  7 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 12 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  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       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.528   5.297   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.518   3.583   0.000  0.00  0.00           O+0
HETATM   17  H   UNK     0      -1.334   5.390   0.000  0.00  0.00           H+0
HETATM   18  H   UNK     0       2.667   3.080   0.000  0.00  0.00           H+0
HETATM   19  H   UNK     0       1.334   5.390   0.000  0.00  0.00           H+0
CONECT    1   10                                                            
CONECT    2   10                                                            
CONECT    3   11                                                            
CONECT    4   15                                                            
CONECT    5    6   11                                                       
CONECT    6    5   12                                                       
CONECT    7    8   13                                                       
CONECT    8    7   15                                                       
CONECT    9   14   15                                                       
CONECT   10    1    2   12                                                  
CONECT   11    3    5   13                                                  
CONECT   12    6   10   14   17                                             
CONECT   13    7   11   14   18                                             
CONECT   14    9   12   13   19                                             
CONECT   15    4    8    9   16                                             
CONECT   16   15                                                            
CONECT   17   12                                                            
CONECT   18   13                                                            
CONECT   19   14                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   40    0
END

COMPND    HMDB0302680
HETATM    1  C1  UNL     1      -1.751   3.309   0.480  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.653   2.310   0.333  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.471   2.618  -0.296  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.627   1.733  -0.511  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.431   0.375   0.189  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.477  -0.526  -0.386  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.829   0.144  -0.062  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.597  -1.865   0.342  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.013   0.022  -0.047  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.354  -1.408   0.028  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.843  -1.646   0.064  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.326  -2.576  -1.028  1.00  0.00           C  
HETATM   13  O1  UNL     1      -2.248  -2.247   1.279  1.00  0.00           O  
HETATM   14  C13 UNL     1      -2.652  -0.374  -0.050  1.00  0.00           C  
HETATM   15  C14 UNL     1      -2.189   0.512   1.087  1.00  0.00           C  
HETATM   16  C15 UNL     1      -0.783   0.929   0.890  1.00  0.00           C  
HETATM   17  H1  UNL     1      -1.827   3.565   1.544  1.00  0.00           H  
HETATM   18  H2  UNL     1      -2.705   2.949   0.036  1.00  0.00           H  
HETATM   19  H3  UNL     1      -1.470   4.210  -0.093  1.00  0.00           H  
HETATM   20  H4  UNL     1       0.520   3.653  -0.690  1.00  0.00           H  
HETATM   21  H5  UNL     1       1.703   1.545  -1.602  1.00  0.00           H  
HETATM   22  H6  UNL     1       2.548   2.153  -0.070  1.00  0.00           H  
HETATM   23  H7  UNL     1       1.617   0.461   1.275  1.00  0.00           H  
HETATM   24  H8  UNL     1       2.380  -0.706  -1.467  1.00  0.00           H  
HETATM   25  H9  UNL     1       4.632  -0.630  -0.203  1.00  0.00           H  
HETATM   26  H10 UNL     1       4.056   0.956  -0.744  1.00  0.00           H  
HETATM   27  H11 UNL     1       3.791   0.420   1.008  1.00  0.00           H  
HETATM   28  H12 UNL     1       2.378  -1.736   1.434  1.00  0.00           H  
HETATM   29  H13 UNL     1       3.676  -2.215   0.353  1.00  0.00           H  
HETATM   30  H14 UNL     1       2.064  -2.681  -0.141  1.00  0.00           H  
HETATM   31  H15 UNL     1      -0.280   0.381  -1.080  1.00  0.00           H  
HETATM   32  H16 UNL     1       0.058  -1.915   0.911  1.00  0.00           H  
HETATM   33  H17 UNL     1      -0.021  -1.874  -0.949  1.00  0.00           H  
HETATM   34  H18 UNL     1      -3.381  -2.827  -0.778  1.00  0.00           H  
HETATM   35  H19 UNL     1      -1.707  -3.495  -1.094  1.00  0.00           H  
HETATM   36  H20 UNL     1      -2.338  -2.001  -1.969  1.00  0.00           H  
HETATM   37  H21 UNL     1      -1.725  -3.072   1.461  1.00  0.00           H  
HETATM   38  H22 UNL     1      -3.704  -0.645   0.155  1.00  0.00           H  
HETATM   39  H23 UNL     1      -2.545   0.107  -1.033  1.00  0.00           H  
HETATM   40  H24 UNL     1      -2.231  -0.137   2.010  1.00  0.00           H  
HETATM   41  H25 UNL     1      -2.907   1.315   1.237  1.00  0.00           H  
HETATM   42  H26 UNL     1      -0.230   0.911   1.868  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3    3   16
CONECT    3    4   20
CONECT    4    5   21   22
CONECT    5    6    9   23
CONECT    6    7    8   24
CONECT    7   25   26   27
CONECT    8   28   29   30
CONECT    9   10   16   31
CONECT   10   11   32   33
CONECT   11   12   13   14
CONECT   12   34   35   36
CONECT   13   37
CONECT   14   15   38   39
CONECT   15   16   40   41
CONECT   16   42
END

HMDB0302680
     RDKit          3D
delta-Cadinol
 42 43  0  0  0  0  0  0  0  0999 V2000
   -1.7514    3.3090    0.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6526    2.3096    0.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4709    2.6177   -0.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6270    1.7326   -0.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4309    0.3748    0.1886 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4769   -0.5259   -0.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8291    0.1438   -0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5968   -1.8655    0.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0132    0.0217   -0.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3536   -1.4082    0.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8432   -1.6458    0.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3259   -2.5756   -1.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2478   -2.2465    1.2795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6520   -0.3743   -0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1887    0.5118    1.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7826    0.9295    0.8895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8266    3.5648    1.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7047    2.9491    0.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4697    4.2101   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5198    3.6527   -0.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7034    1.5446   -1.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5475    2.1527   -0.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6171    0.4609    1.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3803   -0.7062   -1.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6324   -0.6300   -0.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0556    0.9558   -0.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7908    0.4197    1.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3783   -1.7360    1.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6762   -2.2153    0.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0641   -2.6810   -0.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2804    0.3809   -1.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0583   -1.9147    0.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0210   -1.8736   -0.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3811   -2.8274   -0.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7066   -3.4947   -1.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3379   -2.0005   -1.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7253   -3.0719    1.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7043   -0.6448    0.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5451    0.1068   -1.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2310   -0.1370    2.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9071    1.3147    1.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2301    0.9113    1.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16  2  1  0
 16  9  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  1
  6 24  1  0
  7 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 12 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Δ-cadinol	Generator

Chemical Formula

C₁₅H₂₆O

Average Molecular Weight

222.372

Monoisotopic Molecular Weight

222.198365457

IUPAC Name

(8R)-2,5-dimethyl-8-(propan-2-yl)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-ol

Traditional Name

(8R)-8-isopropyl-2,5-dimethyl-3,4,4a,7,8,8a-hexahydro-1H-naphthalen-2-ol

CAS Registry Number

Not Available

SMILES

[H][C@@]1(CC=C(C)C2([H])CCC(C)(O)CC12[H])C(C)C

InChI Identifier

InChI=1S/C15H26O/c1-10(2)12-6-5-11(3)13-7-8-15(4,16)9-14(12)13/h5,10,12-14,16H,6-9H2,1-4H3/t12-,13?,14?,15?/m1/s1

InChI Key

ISOIDIYKQYJGMC-AUXXQLBISA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Exogenous (HMDB: HMDB0302680)

Sunflower (FooDB: FOOD00086)

Spice

Cloves (FooDB: FOOD00179)

Process

Not Available

Role

Industrial application

Agriculture

Pesticide

Termiticide (HMDB: HMDB0302680)

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	4.17	ALOGPS
logP	3.46	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	19.17	ChemAxon
pKa (Strongest Basic)	-0.98	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	1	ChemAxon
Refractivity	69.51 m³·mol⁻¹	ChemAxon
Polarizability	27.53 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
AllCCS	[M+H]+	152.813	32859911
AllCCS	[M+H-H2O]+	149.112	32859911
AllCCS	[M+Na]+	157.242	32859911
AllCCS	[M+NH4]+	156.252	32859911
AllCCS	[M-H]-	160.662	32859911
AllCCS	[M+Na-2H]-	161.316	32859911
AllCCS	[M+HCOO]-	162.139	32859911
DeepCCS	[M-2H]-	193.333	30932474
DeepCCS	[M+Na]+	168.236	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 - delta-Cadinol 10V, Positive-QTOF	splash10-0ab9-0290000000-d74dbbf2223eaafe4f32	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - delta-Cadinol 20V, Positive-QTOF	splash10-0c00-3950000000-6dd9f0df717ff5b48cea	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - delta-Cadinol 40V, Positive-QTOF	splash10-02t9-7900000000-9c21bc36ea81a1fc7e92	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - delta-Cadinol 10V, Negative-QTOF	splash10-00di-0090000000-87d6b3d1a33a0a592cbf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - delta-Cadinol 20V, Negative-QTOF	splash10-00di-0090000000-06feea8c3339c1035748	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - delta-Cadinol 40V, Negative-QTOF	splash10-0bvr-1930000000-da46e015e03e72428cf1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - delta-Cadinol 10V, Positive-QTOF	splash10-08mi-1960000000-1939326a0350b9ff1446	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - delta-Cadinol 20V, Positive-QTOF	splash10-0cdj-8930000000-0892f4c954d69d6019bf	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - delta-Cadinol 40V, Positive-QTOF	splash10-0006-9200000000-da862b8926fda1408a4d	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - delta-Cadinol 10V, Negative-QTOF	splash10-00di-0090000000-ab61d8a2af41e6ed2e49	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - delta-Cadinol 20V, Negative-QTOF	splash10-00di-0090000000-ab61d8a2af41e6ed2e49	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - delta-Cadinol 40V, Negative-QTOF	splash10-014i-0290000000-ed2087fccb2a82d89472	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

FDB005720

KNApSAcK ID

Not Available

Chemspider ID

4936770

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6431456

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 delta-Cadinol (HMDB0302680)

MOL for HMDB0302680 (delta-Cadinol)

3D MOL for HMDB0302680 (delta-Cadinol)

3D SDF for HMDB0302680 (delta-Cadinol)

3D-SDF for HMDB0302680 (delta-Cadinol)

PDB for HMDB0302680 (delta-Cadinol)

3D PDB for HMDB0302680 (delta-Cadinol)

SMILES for HMDB0302680 (delta-Cadinol)

INCHI for HMDB0302680 (delta-Cadinol)

Structure for HMDB0302680 (delta-Cadinol)

3D Structure for HMDB0302680 (delta-Cadinol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra