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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 16:57:54 UTC

Update Date

2021-09-23 16:57:54 UTC

HMDB ID

HMDB0302331

Secondary Accession Numbers

None

Metabolite Identification

Common Name

beta-Cadinol

Description

Beta-cadinol is also known as beta-cadinol. Beta-cadinol is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Beta-cadinol can be found in mugwort and sweet basil, which makes beta-cadinol a potential biomarker for the consumption of these food products.

Structure

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

HMDB0302331
     RDKit          3D
beta-Cadinol
 42 43  0  0  0  0  0  0  0  0999 V2000
   -1.5096    3.6559    0.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2981    2.5032   -0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4134    1.8130   -0.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5237    0.4300   -0.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2431   -0.3093   -0.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0364    0.3692    0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0285    1.8367   -0.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1561   -0.3071   -0.5334 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4372    0.4422   -0.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7954    0.5765    1.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5431   -0.3120   -0.9934 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2194   -1.7522   -0.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0092   -2.2967    0.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2938   -1.7302   -0.0003 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2952   -1.8639    1.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8229   -2.5057   -1.0402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4826    4.0906    0.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7215    4.1610    1.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3701    2.3631   -0.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1418    1.7619   -1.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3242   -0.0954   -0.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7461    0.5684    0.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0863   -0.3217   -1.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0054    0.2413    1.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6604    2.3339    0.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4367    1.9940   -1.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9615   -0.2571   -1.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3558    1.4308   -0.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5842   -0.1747    1.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3165    1.5698    1.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9615    0.5003    1.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5269    0.0676   -0.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4921   -0.1445   -2.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5044   -1.3935   -0.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0535   -1.8506    0.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5645   -2.3464   -1.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0619   -2.2394    1.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0315   -3.4081    0.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4716   -2.9751    1.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8407   -1.5577    2.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2563   -1.4052    0.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7470   -3.4629   -0.8752 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  8 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  6
  7  2  1  0
 14  5  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  6
  9 28  1  0
 10 29  1  0
 10 30  1  0
 10 31  1  0
 11 32  1  0
 11 33  1  0
 11 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

  Mrv1533007301516522D          

 19 20  0  0  1  0            999 V2000
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    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
    2.3276    3.1070    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    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    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
    2.8579    0.0000    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
    2.8579    0.8250    0.0000 C   0  0  2  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
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3882    3.1070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    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  2  0  0  0  0
 11  5  1  0  0  0  0
 11  9  1  0  0  0  0
 12  7  1  0  0  0  0
 12 10  1  6  0  0  0
 13  9  1  0  0  0  0
 13 12  1  0  0  0  0
 14  6  1  0  0  0  0
 14 13  1  0  0  0  0
 15  4  1  6  0  0  0
 15  8  1  0  0  0  0
 15 14  1  0  0  0  0
 15 16  1  1  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>
HMDB0302331

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H26O/c1-10(2)12-7-8-15(4,16)14-6-5-11(3)9-13(12)14/h10,12-14,16H,3,5-9H2,1-2,4H3/t12-,13?,14?,15+/m1/s1

> <INCHI_KEY>
DCGIIRVFKWJQME-URGYJCLVSA-N

> <FORMULA>
C15H26O

> <MOLECULAR_WEIGHT>
222.372

> <EXACT_MASS>
222.198365457

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
27.53970490286438

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,4R)-1-methyl-6-methylidene-4-(propan-2-yl)-decahydronaphthalen-1-ol

> <ALOGPS_LOGP>
3.40

> <JCHEM_LOGP>
3.596653624333334

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.598518069503143

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
68.358

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.96e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4R)-4-isopropyl-1-methyl-6-methylidene-octahydronaphthalen-1-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0302331
     RDKit          3D
beta-Cadinol
 42 43  0  0  0  0  0  0  0  0999 V2000
   -1.5096    3.6559    0.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2981    2.5032   -0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4134    1.8130   -0.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5237    0.4300   -0.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2431   -0.3093   -0.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0364    0.3692    0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0285    1.8367   -0.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1561   -0.3071   -0.5334 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4372    0.4422   -0.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7954    0.5765    1.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5431   -0.3120   -0.9934 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2194   -1.7522   -0.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0092   -2.2967    0.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2938   -1.7302   -0.0003 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2952   -1.8639    1.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8229   -2.5057   -1.0402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4826    4.0906    0.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7215    4.1610    1.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3701    2.3631   -0.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1418    1.7619   -1.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3242   -0.0954   -0.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7461    0.5684    0.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0863   -0.3217   -1.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0054    0.2413    1.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6604    2.3339    0.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4367    1.9940   -1.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9615   -0.2571   -1.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3558    1.4308   -0.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5842   -0.1747    1.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3165    1.5698    1.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9615    0.5003    1.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5269    0.0676   -0.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4921   -0.1445   -2.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5044   -1.3935   -0.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0535   -1.8506    0.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5645   -2.3464   -1.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0619   -2.2394    1.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0315   -3.4081    0.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4716   -2.9751    1.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8407   -1.5577    2.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2563   -1.4052    0.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7470   -3.4629   -0.8752 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  8 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  6
  7  2  1  0
 14  5  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  6
  9 28  1  0
 10 29  1  0
 10 30  1  0
 10 31  1  0
 11 32  1  0
 11 33  1  0
 11 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                                 30-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JUL-15         0                                  
HETATM    1  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.345   5.800   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       6.325   5.800   0.000  0.00  0.00           O+0
HETATM   17  H   UNK     0       4.001   0.770   0.000  0.00  0.00           H+0
HETATM   18  H   UNK     0       5.335   3.080   0.000  0.00  0.00           H+0
HETATM   19  H   UNK     0       4.001   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   14                                                       
CONECT    7    8   12                                                       
CONECT    8    7   15                                                       
CONECT    9   11   13                                                       
CONECT   10    1    2   12                                                  
CONECT   11    3    5    9                                                  
CONECT   12    7   10   13   17                                             
CONECT   13    9   12   14   18                                             
CONECT   14    6   13   15   19                                             
CONECT   15    4    8   14   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    HMDB0302331
HETATM    1  C1  UNL     1      -1.510   3.656   0.501  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.298   2.503  -0.124  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.413   1.813  -0.837  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.524   0.430  -0.218  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.243  -0.309  -0.462  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.036   0.369   0.125  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.028   1.837  -0.157  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.156  -0.307  -0.533  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.437   0.442  -0.286  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.795   0.576   1.154  1.00  0.00           C  
HETATM   11  C11 UNL     1       3.543  -0.312  -0.993  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.219  -1.752  -0.153  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.009  -2.297   0.458  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.294  -1.730  -0.000  1.00  0.00           C  
HETATM   15  C15 UNL     1      -2.295  -1.864   1.155  1.00  0.00           C  
HETATM   16  O1  UNL     1      -1.823  -2.506  -1.040  1.00  0.00           O  
HETATM   17  H1  UNL     1      -2.483   4.091   0.493  1.00  0.00           H  
HETATM   18  H2  UNL     1      -0.721   4.161   1.015  1.00  0.00           H  
HETATM   19  H3  UNL     1      -3.370   2.363  -0.759  1.00  0.00           H  
HETATM   20  H4  UNL     1      -2.142   1.762  -1.920  1.00  0.00           H  
HETATM   21  H5  UNL     1      -3.324  -0.095  -0.771  1.00  0.00           H  
HETATM   22  H6  UNL     1      -2.746   0.568   0.846  1.00  0.00           H  
HETATM   23  H7  UNL     1      -1.086  -0.322  -1.580  1.00  0.00           H  
HETATM   24  H8  UNL     1       0.005   0.241   1.231  1.00  0.00           H  
HETATM   25  H9  UNL     1       0.660   2.334   0.599  1.00  0.00           H  
HETATM   26  H10 UNL     1       0.437   1.994  -1.185  1.00  0.00           H  
HETATM   27  H11 UNL     1       0.961  -0.257  -1.632  1.00  0.00           H  
HETATM   28  H12 UNL     1       2.356   1.431  -0.782  1.00  0.00           H  
HETATM   29  H13 UNL     1       3.584  -0.175   1.446  1.00  0.00           H  
HETATM   30  H14 UNL     1       3.317   1.570   1.274  1.00  0.00           H  
HETATM   31  H15 UNL     1       1.962   0.500   1.852  1.00  0.00           H  
HETATM   32  H16 UNL     1       4.527   0.068  -0.660  1.00  0.00           H  
HETATM   33  H17 UNL     1       3.492  -0.144  -2.109  1.00  0.00           H  
HETATM   34  H18 UNL     1       3.504  -1.393  -0.758  1.00  0.00           H  
HETATM   35  H19 UNL     1       2.054  -1.851   0.601  1.00  0.00           H  
HETATM   36  H20 UNL     1       1.565  -2.346  -1.036  1.00  0.00           H  
HETATM   37  H21 UNL     1       0.062  -2.239   1.584  1.00  0.00           H  
HETATM   38  H22 UNL     1      -0.032  -3.408   0.255  1.00  0.00           H  
HETATM   39  H23 UNL     1      -2.472  -2.975   1.245  1.00  0.00           H  
HETATM   40  H24 UNL     1      -1.841  -1.558   2.111  1.00  0.00           H  
HETATM   41  H25 UNL     1      -3.256  -1.405   0.928  1.00  0.00           H  
HETATM   42  H26 UNL     1      -1.747  -3.463  -0.875  1.00  0.00           H  
CONECT    1    2    2   17   18
CONECT    2    3    7
CONECT    3    4   19   20
CONECT    4    5   21   22
CONECT    5    6   14   23
CONECT    6    7    8   24
CONECT    7   25   26
CONECT    8    9   12   27
CONECT    9   10   11   28
CONECT   10   29   30   31
CONECT   11   32   33   34
CONECT   12   13   35   36
CONECT   13   14   37   38
CONECT   14   15   16
CONECT   15   39   40   41
CONECT   16   42
END

HMDB0302331
     RDKit          3D
beta-Cadinol
 42 43  0  0  0  0  0  0  0  0999 V2000
   -1.5096    3.6559    0.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2981    2.5032   -0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4134    1.8130   -0.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5237    0.4300   -0.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2431   -0.3093   -0.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0364    0.3692    0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0285    1.8367   -0.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1561   -0.3071   -0.5334 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4372    0.4422   -0.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7954    0.5765    1.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5431   -0.3120   -0.9934 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2194   -1.7522   -0.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0092   -2.2967    0.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2938   -1.7302   -0.0003 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2952   -1.8639    1.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8229   -2.5057   -1.0402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4826    4.0906    0.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7215    4.1610    1.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3701    2.3631   -0.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1418    1.7619   -1.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3242   -0.0954   -0.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7461    0.5684    0.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0863   -0.3217   -1.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0054    0.2413    1.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6604    2.3339    0.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4367    1.9940   -1.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9615   -0.2571   -1.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3558    1.4308   -0.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5842   -0.1747    1.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3165    1.5698    1.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9615    0.5003    1.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5269    0.0676   -0.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4921   -0.1445   -2.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5044   -1.3935   -0.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0535   -1.8506    0.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5645   -2.3464   -1.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0619   -2.2394    1.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0315   -3.4081    0.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4716   -2.9751    1.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8407   -1.5577    2.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2563   -1.4052    0.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7470   -3.4629   -0.8752 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  8 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  6
  7  2  1  0
 14  5  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  6
  9 28  1  0
 10 29  1  0
 10 30  1  0
 10 31  1  0
 11 32  1  0
 11 33  1  0
 11 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

Value	Source
b-Cadinol	Generator
Β-cadinol	Generator

Chemical Formula

C₁₅H₂₆O

Average Molecular Weight

222.372

Monoisotopic Molecular Weight

222.198365457

IUPAC Name

(1S,4R)-1-methyl-6-methylidene-4-(propan-2-yl)-decahydronaphthalen-1-ol

Traditional Name

(1S,4R)-4-isopropyl-1-methyl-6-methylidene-octahydronaphthalen-1-ol

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C15H26O/c1-10(2)12-7-8-15(4,16)14-6-5-11(3)9-13(12)14/h10,12-14,16H,3,5-9H2,1-2,4H3/t12-,13?,14?,15+/m1/s1

InChI Key

DCGIIRVFKWJQME-URGYJCLVSA-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

Not Available

Exogenous (HMDB: HMDB0302331)

Food

Herb and spice

Herb

Sweet basil (FooDB: FOOD00119)
Mugwort (FooDB: FOOD00020)

Process

Not Available

Role

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	3.4	ALOGPS
logP	3.6	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Basic)	-0.6	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	68.36 m³·mol⁻¹	ChemAxon
Polarizability	27.54 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]+	153.437	32859911
AllCCS	[M+H-H2O]+	149.753	32859911
AllCCS	[M+Na]+	157.845	32859911
AllCCS	[M+NH4]+	156.859	32859911
AllCCS	[M-H]-	160.195	32859911
AllCCS	[M+Na-2H]-	160.833	32859911
AllCCS	[M+HCOO]-	161.638	32859911
DeepCCS	[M-2H]-	188.658	30932474
DeepCCS	[M+Na]+	163.491	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 - beta-Cadinol 10V, Positive-QTOF	splash10-0ab9-0190000000-56c17e3b20181697391b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Cadinol 20V, Positive-QTOF	splash10-0c00-5970000000-a83794aca1c6772019ed	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Cadinol 40V, Positive-QTOF	splash10-0gbd-9700000000-97b3bc85a67213d50b3e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Cadinol 10V, Negative-QTOF	splash10-00di-0090000000-066e10dfc73e6b07c90c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Cadinol 20V, Negative-QTOF	splash10-00di-0090000000-72815a09cece116524fe	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Cadinol 40V, Negative-QTOF	splash10-0a4i-2950000000-480254656c4284f7ddcf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Cadinol 10V, Positive-QTOF	splash10-00di-2790000000-9aa398e9b8298de60266	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Cadinol 20V, Positive-QTOF	splash10-00kg-9400000000-dc4a861ef567a546812a	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Cadinol 40V, Positive-QTOF	splash10-052f-9100000000-9c173320963026b96f94	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Cadinol 10V, Negative-QTOF	splash10-00di-0090000000-ab61d8a2af41e6ed2e49	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Cadinol 20V, Negative-QTOF	splash10-00di-0090000000-ab61d8a2af41e6ed2e49	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Cadinol 40V, Negative-QTOF	splash10-0uk9-0390000000-2ba83c946cf00772a0b4	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

FDB004158

KNApSAcK ID

Not Available

Chemspider ID

59696316

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

91747493

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 beta-Cadinol (HMDB0302331)

MOL for HMDB0302331 (beta-Cadinol)

3D MOL for HMDB0302331 (beta-Cadinol)

3D SDF for HMDB0302331 (beta-Cadinol)

3D-SDF for HMDB0302331 (beta-Cadinol)

PDB for HMDB0302331 (beta-Cadinol)

3D PDB for HMDB0302331 (beta-Cadinol)

SMILES for HMDB0302331 (beta-Cadinol)

INCHI for HMDB0302331 (beta-Cadinol)

Structure for HMDB0302331 (beta-Cadinol)

3D Structure for HMDB0302331 (beta-Cadinol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra