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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:16:08 UTC

Update Date

2022-03-07 02:54:27 UTC

HMDB ID

HMDB0035309

Secondary Accession Numbers

HMDB35309

Metabolite Identification

Common Name

6alpha-Carissanol

Description

6alpha-Carissanol, also known as 6α-carissanol, belongs to the class of organic compounds known as eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids. These are sesquiterpenoids with a structure based on the eudesmane skeleton. Based on a literature review a small amount of articles have been published on 6alpha-Carissanol.

Structure

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

HMDB0035309
     RDKit          3D
6alpha-Carissanol
 42 43  0  0  0  0  0  0  0  0999 V2000
   -1.0304    2.8977   -0.7166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6282    1.6072   -0.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8978    0.5225   -0.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5365    0.6413   -0.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5804    0.0493   -1.9785 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3070   -0.1941    0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7825    0.0468    0.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5638   -0.7634    1.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3259   -0.1729   -1.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9909    1.4020    0.5143 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9069   -1.6221    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4925   -1.8123    0.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4549   -0.7527    0.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3688   -1.2771   -0.9629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3756   -0.5235    1.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4691    0.4610    1.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0028    1.5356    0.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8276    2.3847   -0.2802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5417    2.7460   -1.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2292    3.2232   -0.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8011    3.6966   -0.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8857    1.6715   -0.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2822    0.2466   -2.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9826    0.0769    1.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9414   -1.1684    1.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1201   -1.5759    0.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3589   -0.1575    1.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8783    0.4756   -1.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3315   -1.2542   -1.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4155    0.1134   -1.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8446    1.5171    1.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9499   -1.7845   -1.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5518   -2.3494    0.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4575   -1.9684    1.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8437   -2.8062    0.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7283   -1.8667   -1.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8957   -0.4551   -1.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1155   -1.9528   -0.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8545   -1.5037    1.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7996   -0.2266    2.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8095    0.9345    1.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3477   -0.0620    0.5912 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
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
  6 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17  2  1  0
 13  3  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  4 22  1  0
  5 23  1  0
  6 24  1  0
  8 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
 11 32  1  0
 11 33  1  0
 12 34  1  0
 12 35  1  0
 14 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
M  END


  Mrv0541 05061308352D          

 18 19  0  0  0  0            999 V2000
    3.5724   -1.2375    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
    1.1270   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    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
    4.2868    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
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  1  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 11  9  1  0  0  0  0
 12  9  2  0  0  0  0
 13 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14  2  1  0  0  0  0
 14  3  1  0  0  0  0
 14 10  1  0  0  0  0
 15  4  1  0  0  0  0
 15  7  1  0  0  0  0
 15  8  1  0  0  0  0
 15 12  1  0  0  0  0
 16 11  2  0  0  0  0
 17 13  1  0  0  0  0
 18 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035309

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C2C(O)C(CCC2(C)CCC1=O)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C15H24O3/c1-9-11(16)6-8-15(4)7-5-10(14(2,3)18)13(17)12(9)15/h10,13,17-18H,5-8H2,1-4H3

> <INCHI_KEY>
SFZZQUDRSYFRDA-UHFFFAOYSA-N

> <FORMULA>
C15H24O3

> <MOLECULAR_WEIGHT>
252.3493

> <EXACT_MASS>
252.172544634

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
28.52963230516029

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-one

> <ALOGPS_LOGP>
1.52

> <JCHEM_LOGP>
1.5735987216666667

> <ALOGPS_LOGS>
-2.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.141045399393956

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.129366266764514

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8091017476479854

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
71.27729999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.59e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035309
     RDKit          3D
6alpha-Carissanol
 42 43  0  0  0  0  0  0  0  0999 V2000
   -1.0304    2.8977   -0.7166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6282    1.6072   -0.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8978    0.5225   -0.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5365    0.6413   -0.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5804    0.0493   -1.9785 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3070   -0.1941    0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7825    0.0468    0.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5638   -0.7634    1.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3259   -0.1729   -1.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9909    1.4020    0.5143 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9069   -1.6221    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4925   -1.8123    0.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4549   -0.7527    0.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3688   -1.2771   -0.9629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3756   -0.5235    1.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4691    0.4610    1.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0028    1.5356    0.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8276    2.3847   -0.2802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5417    2.7460   -1.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2292    3.2232   -0.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8011    3.6966   -0.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8857    1.6715   -0.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2822    0.2466   -2.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9826    0.0769    1.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9414   -1.1684    1.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1201   -1.5759    0.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3589   -0.1575    1.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8783    0.4756   -1.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3315   -1.2542   -1.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4155    0.1134   -1.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8446    1.5171    1.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9499   -1.7845   -1.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5518   -2.3494    0.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4575   -1.9684    1.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8437   -2.8062    0.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7283   -1.8667   -1.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8957   -0.4551   -1.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1155   -1.9528   -0.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8545   -1.5037    1.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7996   -0.2266    2.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8095    0.9345    1.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3477   -0.0620    0.5912 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
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
  6 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17  2  1  0
 13  3  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  4 22  1  0
  5 23  1  0
  6 24  1  0
  8 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
 11 32  1  0
 11 33  1  0
 12 34  1  0
 12 35  1  0
 14 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.104  -2.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       0.564   0.564   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2   14                                                            
CONECT    3   14                                                            
CONECT    4   15                                                            
CONECT    5    7   10                                                       
CONECT    6    8   11                                                       
CONECT    7    5   15                                                       
CONECT    8    6   15                                                       
CONECT    9    1   11   12                                                  
CONECT   10    5   13   14                                                  
CONECT   11    6    9   16                                                  
CONECT   12    9   13   15                                                  
CONECT   13   10   12   17                                                  
CONECT   14    2    3   10   18                                             
CONECT   15    4    7    8   12                                             
CONECT   16   11                                                            
CONECT   17   13                                                            
CONECT   18   14                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   38    0
END

COMPND    HMDB0035309
HETATM    1  C1  UNL     1      -1.030   2.898  -0.717  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.628   1.607  -0.283  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.898   0.523  -0.266  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.537   0.641  -0.694  1.00  0.00           C  
HETATM    5  O1  UNL     1       0.580   0.049  -1.978  1.00  0.00           O  
HETATM    6  C5  UNL     1       1.307  -0.194   0.303  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.782   0.047   0.205  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.564  -0.763   1.175  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.326  -0.173  -1.177  1.00  0.00           C  
HETATM   10  O2  UNL     1       2.991   1.402   0.514  1.00  0.00           O  
HETATM   11  C9  UNL     1       0.907  -1.622   0.058  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.493  -1.812   0.518  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.455  -0.753   0.150  1.00  0.00           C  
HETATM   14  C12 UNL     1      -2.369  -1.277  -0.963  1.00  0.00           C  
HETATM   15  C13 UNL     1      -2.376  -0.524   1.347  1.00  0.00           C  
HETATM   16  C14 UNL     1      -3.469   0.461   1.019  1.00  0.00           C  
HETATM   17  C15 UNL     1      -3.003   1.536   0.122  1.00  0.00           C  
HETATM   18  O3  UNL     1      -3.828   2.385  -0.280  1.00  0.00           O  
HETATM   19  H1  UNL     1      -0.542   2.746  -1.712  1.00  0.00           H  
HETATM   20  H2  UNL     1      -0.229   3.223  -0.016  1.00  0.00           H  
HETATM   21  H3  UNL     1      -1.801   3.697  -0.772  1.00  0.00           H  
HETATM   22  H4  UNL     1       0.886   1.672  -0.729  1.00  0.00           H  
HETATM   23  H5  UNL     1      -0.282   0.247  -2.463  1.00  0.00           H  
HETATM   24  H6  UNL     1       0.983   0.077   1.328  1.00  0.00           H  
HETATM   25  H7  UNL     1       2.941  -1.168   1.997  1.00  0.00           H  
HETATM   26  H8  UNL     1       4.120  -1.576   0.627  1.00  0.00           H  
HETATM   27  H9  UNL     1       4.359  -0.158   1.663  1.00  0.00           H  
HETATM   28  H10 UNL     1       2.878   0.476  -1.940  1.00  0.00           H  
HETATM   29  H11 UNL     1       3.332  -1.254  -1.460  1.00  0.00           H  
HETATM   30  H12 UNL     1       4.416   0.113  -1.137  1.00  0.00           H  
HETATM   31  H13 UNL     1       2.845   1.517   1.505  1.00  0.00           H  
HETATM   32  H14 UNL     1       0.950  -1.785  -1.054  1.00  0.00           H  
HETATM   33  H15 UNL     1       1.552  -2.349   0.597  1.00  0.00           H  
HETATM   34  H16 UNL     1      -0.457  -1.968   1.634  1.00  0.00           H  
HETATM   35  H17 UNL     1      -0.844  -2.806   0.123  1.00  0.00           H  
HETATM   36  H18 UNL     1      -1.728  -1.867  -1.645  1.00  0.00           H  
HETATM   37  H19 UNL     1      -2.896  -0.455  -1.467  1.00  0.00           H  
HETATM   38  H20 UNL     1      -3.115  -1.953  -0.487  1.00  0.00           H  
HETATM   39  H21 UNL     1      -2.854  -1.504   1.552  1.00  0.00           H  
HETATM   40  H22 UNL     1      -1.800  -0.227   2.251  1.00  0.00           H  
HETATM   41  H23 UNL     1      -3.810   0.934   1.962  1.00  0.00           H  
HETATM   42  H24 UNL     1      -4.348  -0.062   0.591  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3    3   17
CONECT    3    4   13
CONECT    4    5    6   22
CONECT    5   23
CONECT    6    7   11   24
CONECT    7    8    9   10
CONECT    8   25   26   27
CONECT    9   28   29   30
CONECT   10   31
CONECT   11   12   32   33
CONECT   12   13   34   35
CONECT   13   14   15
CONECT   14   36   37   38
CONECT   15   16   39   40
CONECT   16   17   41   42
CONECT   17   18   18
END

HMDB0035309
     RDKit          3D
6alpha-Carissanol
 42 43  0  0  0  0  0  0  0  0999 V2000
   -1.0304    2.8977   -0.7166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6282    1.6072   -0.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8978    0.5225   -0.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5365    0.6413   -0.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5804    0.0493   -1.9785 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3070   -0.1941    0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7825    0.0468    0.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5638   -0.7634    1.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3259   -0.1729   -1.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9909    1.4020    0.5143 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9069   -1.6221    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4925   -1.8123    0.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4549   -0.7527    0.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3688   -1.2771   -0.9629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3756   -0.5235    1.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4691    0.4610    1.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0028    1.5356    0.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8276    2.3847   -0.2802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5417    2.7460   -1.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2292    3.2232   -0.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8011    3.6966   -0.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8857    1.6715   -0.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2822    0.2466   -2.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9826    0.0769    1.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9414   -1.1684    1.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1201   -1.5759    0.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3589   -0.1575    1.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8783    0.4756   -1.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3315   -1.2542   -1.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4155    0.1134   -1.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8446    1.5171    1.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9499   -1.7845   -1.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5518   -2.3494    0.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4575   -1.9684    1.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8437   -2.8062    0.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7283   -1.8667   -1.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8957   -0.4551   -1.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1155   -1.9528   -0.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8545   -1.5037    1.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7996   -0.2266    2.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8095    0.9345    1.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3477   -0.0620    0.5912 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
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
  6 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17  2  1  0
 13  3  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  4 22  1  0
  5 23  1  0
  6 24  1  0
  8 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
 11 32  1  0
 11 33  1  0
 12 34  1  0
 12 35  1  0
 14 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
6a-Carissanol	Generator
6Α-carissanol	Generator
(+)-6alpha-Carissanol	HMDB
[4AS-(4aalpha,7alpha,8beta)]-4,4a,5,6,7,8-hexahydro-8-hydroxy-7-(1-hydroxy-1-methylethyl)-1,4a-dimethyl-2(3H)-naphthalenone	HMDB
6b-6,11-Dihydroxy-4-eudesmen-3-one	Generator
6Β-6,11-dihydroxy-4-eudesmen-3-one	Generator

Chemical Formula

C₁₅H₂₄O₃

Average Molecular Weight

252.3493

Monoisotopic Molecular Weight

252.172544634

IUPAC Name

8-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-one

Traditional Name

8-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one

CAS Registry Number

99957-10-5

SMILES

CC1=C2C(O)C(CCC2(C)CCC1=O)C(C)(C)O

InChI Identifier

InChI=1S/C15H24O3/c1-9-11(16)6-8-15(4)7-5-10(14(2,3)18)13(17)12(9)15/h10,13,17-18H,5-8H2,1-4H3

InChI Key

SFZZQUDRSYFRDA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids. These are sesquiterpenoids with a structure based on the eudesmane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids

Alternative Parents

Substituents

Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoid
Cyclohexenone
Tertiary alcohol
Cyclic alcohol
Cyclic ketone
Secondary alcohol
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Source

Endogenous

Endogenous (HMDB: HMDB0035309)

Exogenous

Exogenous (HMDB: HMDB0035309)

Food

Fruit

Fruits (FooDB: FOOD00871)

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
Water Solubility	1.59 g/L	ALOGPS
logP	1.52	ALOGPS
logP	1.57	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	14.13	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	71.28 m³·mol⁻¹	ChemAxon
Polarizability	28.53 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	158.836	31661259
DarkChem	[M-H]-	152.92	31661259
DeepCCS	[M+H]+	166.456	30932474
DeepCCS	[M-H]-	164.098	30932474
DeepCCS	[M-2H]-	196.985	30932474
DeepCCS	[M+Na]+	172.549	30932474
AllCCS	[M+H]+	159.8	32859911
AllCCS	[M+H-H2O]+	156.2	32859911
AllCCS	[M+NH4]+	163.0	32859911
AllCCS	[M+Na]+	164.0	32859911
AllCCS	[M-H]-	166.0	32859911
AllCCS	[M+Na-2H]-	166.4	32859911
AllCCS	[M+HCOO]-	167.1	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	5.11 minutes	32390414
Predicted by Siyang on May 30, 2022	10.8122 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.68 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1967.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	222.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	151.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	158.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	101.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	456.7 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	561.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	68.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	856.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	361.1 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1041.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	289.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	345.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	272.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	294.5 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	10.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6alpha-Carissanol	CC1=C2C(O)C(CCC2(C)CCC1=O)C(C)(C)O	3031.7	Standard polar	33892256
6alpha-Carissanol	CC1=C2C(O)C(CCC2(C)CCC1=O)C(C)(C)O	1985.1	Standard non polar	33892256
6alpha-Carissanol	CC1=C2C(O)C(CCC2(C)CCC1=O)C(C)(C)O	2074.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
6alpha-Carissanol,1TMS,isomer #1	CC1=C2C(O[Si](C)(C)C)C(C(C)(C)O)CCC2(C)CCC1=O	2113.5	Semi standard non polar	33892256
6alpha-Carissanol,1TMS,isomer #2	CC1=C2C(O)C(C(C)(C)O[Si](C)(C)C)CCC2(C)CCC1=O	2088.5	Semi standard non polar	33892256
6alpha-Carissanol,1TMS,isomer #3	CC1=C2C(O)C(C(C)(C)O)CCC2(C)CC=C1O[Si](C)(C)C	2180.5	Semi standard non polar	33892256
6alpha-Carissanol,2TMS,isomer #1	CC1=C2C(O[Si](C)(C)C)C(C(C)(C)O[Si](C)(C)C)CCC2(C)CCC1=O	2184.9	Semi standard non polar	33892256
6alpha-Carissanol,2TMS,isomer #2	CC1=C2C(O[Si](C)(C)C)C(C(C)(C)O)CCC2(C)CC=C1O[Si](C)(C)C	2158.6	Semi standard non polar	33892256
6alpha-Carissanol,2TMS,isomer #3	CC1=C2C(O)C(C(C)(C)O[Si](C)(C)C)CCC2(C)CC=C1O[Si](C)(C)C	2186.8	Semi standard non polar	33892256
6alpha-Carissanol,3TMS,isomer #1	CC1=C2C(O[Si](C)(C)C)C(C(C)(C)O[Si](C)(C)C)CCC2(C)CC=C1O[Si](C)(C)C	2214.5	Semi standard non polar	33892256
6alpha-Carissanol,3TMS,isomer #1	CC1=C2C(O[Si](C)(C)C)C(C(C)(C)O[Si](C)(C)C)CCC2(C)CC=C1O[Si](C)(C)C	2226.3	Standard non polar	33892256
6alpha-Carissanol,1TBDMS,isomer #1	CC1=C2C(O[Si](C)(C)C(C)(C)C)C(C(C)(C)O)CCC2(C)CCC1=O	2346.2	Semi standard non polar	33892256
6alpha-Carissanol,1TBDMS,isomer #2	CC1=C2C(O)C(C(C)(C)O[Si](C)(C)C(C)(C)C)CCC2(C)CCC1=O	2352.8	Semi standard non polar	33892256
6alpha-Carissanol,1TBDMS,isomer #3	CC1=C2C(O)C(C(C)(C)O)CCC2(C)CC=C1O[Si](C)(C)C(C)(C)C	2426.1	Semi standard non polar	33892256
6alpha-Carissanol,2TBDMS,isomer #1	CC1=C2C(O[Si](C)(C)C(C)(C)C)C(C(C)(C)O[Si](C)(C)C(C)(C)C)CCC2(C)CCC1=O	2661.6	Semi standard non polar	33892256
6alpha-Carissanol,2TBDMS,isomer #2	CC1=C2C(O[Si](C)(C)C(C)(C)C)C(C(C)(C)O)CCC2(C)CC=C1O[Si](C)(C)C(C)(C)C	2598.2	Semi standard non polar	33892256
6alpha-Carissanol,2TBDMS,isomer #3	CC1=C2C(O)C(C(C)(C)O[Si](C)(C)C(C)(C)C)CCC2(C)CC=C1O[Si](C)(C)C(C)(C)C	2646.9	Semi standard non polar	33892256
6alpha-Carissanol,3TBDMS,isomer #1	CC1=C2C(O[Si](C)(C)C(C)(C)C)C(C(C)(C)O[Si](C)(C)C(C)(C)C)CCC2(C)CC=C1O[Si](C)(C)C(C)(C)C	2856.1	Semi standard non polar	33892256
6alpha-Carissanol,3TBDMS,isomer #1	CC1=C2C(O[Si](C)(C)C(C)(C)C)C(C(C)(C)O[Si](C)(C)C(C)(C)C)CCC2(C)CC=C1O[Si](C)(C)C(C)(C)C	2806.1	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 6alpha-Carissanol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0pb9-4920000000-2d4685d271dccc5fa8b9	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6alpha-Carissanol GC-MS (2 TMS) - 70eV, Positive	splash10-001i-2219000000-d15b7aa78cad68006110	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6alpha-Carissanol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6alpha-Carissanol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6alpha-Carissanol 10V, Positive-QTOF	splash10-0f79-0190000000-a04ee3114a94011ceab4	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6alpha-Carissanol 20V, Positive-QTOF	splash10-00n1-2790000000-3ca827a848e00f2a6179	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6alpha-Carissanol 40V, Positive-QTOF	splash10-014i-8930000000-aff654fb9df2110d7985	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6alpha-Carissanol 10V, Negative-QTOF	splash10-0udi-0190000000-5d44331948f57a3f5980	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6alpha-Carissanol 20V, Negative-QTOF	splash10-0ugl-0690000000-96818fa4f6f34e942c08	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6alpha-Carissanol 40V, Negative-QTOF	splash10-002f-2920000000-dfc80687624edae6972e	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6alpha-Carissanol 10V, Negative-QTOF	splash10-0udi-0090000000-96235d738c6453145a08	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6alpha-Carissanol 20V, Negative-QTOF	splash10-0udi-1090000000-a198ff176c642d5a4a7f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6alpha-Carissanol 40V, Negative-QTOF	splash10-00di-1940000000-d88d5758df0c3cc47c76	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6alpha-Carissanol 10V, Positive-QTOF	splash10-0f79-0090000000-d876b23e86838f2b7f77	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6alpha-Carissanol 20V, Positive-QTOF	splash10-000i-0590000000-09e8ac6b6fbae55021e1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6alpha-Carissanol 40V, Positive-QTOF	splash10-0076-9600000000-9ce225c375bb8e8f399a	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB014290

KNApSAcK ID

C00012701

Chemspider ID

35013899

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751702

PDB ID

Not Available

ChEBI ID

174337

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 6alpha-Carissanol (HMDB0035309)

MOL for HMDB0035309 (6alpha-Carissanol)

3D MOL for HMDB0035309 (6alpha-Carissanol)

3D SDF for HMDB0035309 (6alpha-Carissanol)

3D-SDF for HMDB0035309 (6alpha-Carissanol)

PDB for HMDB0035309 (6alpha-Carissanol)

3D PDB for HMDB0035309 (6alpha-Carissanol)

SMILES for HMDB0035309 (6alpha-Carissanol)

INCHI for HMDB0035309 (6alpha-Carissanol)

Structure for HMDB0035309 (6alpha-Carissanol)

3D Structure for HMDB0035309 (6alpha-Carissanol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra