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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 16:21:05 UTC

Update Date

2021-09-23 16:21:05 UTC

HMDB ID

HMDB0302254

Secondary Accession Numbers

None

Metabolite Identification

Common Name

alpha-Eudesmol

Description

Alpha-eudesmol, also known as alpha-eudesmol, is a member of the class of compounds known as eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids. Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids are sesquiterpenoids with a structure based on the eudesmane skeleton. Alpha-eudesmol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Alpha-eudesmol can be found in orange mint and wild celery, which makes alpha-eudesmol a potential biomarker for the consumption of these food products.

Structure

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

HMDB0302254
     RDKit          3D
alpha-Eudesmol
 42 43  0  0  0  0  0  0  0  0999 V2000
   -1.7516    2.0222   -1.9956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8135    1.1972   -0.7656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7949    1.3961    0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8364    0.5569    1.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5278   -0.8912    0.9914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3261   -1.0633    0.1280 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7011   -2.0336   -0.9881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2868   -1.8102    0.9680 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0407   -1.5613    0.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3905   -0.1266    0.7220 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7679    0.1849    0.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9285    0.1090   -1.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2591    1.5088    0.7881 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6210   -0.7964    0.7876 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3358    0.8339    0.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7946    0.1753   -0.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4876    3.0827   -1.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0531    1.6154   -2.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7909    2.0709   -2.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5646    2.1411   -0.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8822    0.5694    1.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2115    0.9475    2.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3999   -1.3930    1.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4156   -1.3966    0.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7800   -1.9830   -1.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4688   -3.0691   -0.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1507   -1.7871   -1.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2436   -1.3957    1.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5239   -2.8791    0.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -2.2131    0.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9558   -1.5653   -0.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4272   -0.1747    1.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0220   -0.1425   -1.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3532    1.0977   -1.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7045   -0.6452   -1.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2015    1.4338    1.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6573    2.3564    0.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3349    1.6128    0.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5038   -0.8543    1.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8431    1.5746   -0.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0254    1.3956    1.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3578   -0.1006   -1.5005 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  6
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
 10 15  1  0
 15 16  1  0
 16  2  1  0
 16  6  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  0
  5 24  1  0
  7 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
 10 32  1  1
 12 33  1  0
 12 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
M  END


  Mrv0541 02241221082D          

 16 17  0  0  1  0            999 V2000
    0.0000    0.8250    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
   -0.7145   -0.4125    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
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  1  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
    1.4289    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  1  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   -1.6500    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
    3.2704   -0.7145    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
    2.4454    0.7145    0.0000 O   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  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  6  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
  6 16  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0302254

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CCC[C@]2(C)CC[C@H](CC12)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C15H26O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h6,12-13,16H,5,7-10H2,1-4H3/t12-,13?,15-/m1/s1

> <INCHI_KEY>
FCSRUSQUAVXUKK-ILWWEHDPSA-N

> <FORMULA>
C15H26O

> <MOLECULAR_WEIGHT>
222.3663

> <EXACT_MASS>
222.198365454

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
27.402880014045582

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2R,4aR)-4a,8-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-2-yl]propan-2-ol

> <ALOGPS_LOGP>
4.82

> <JCHEM_LOGP>
3.4737942476666666

> <ALOGPS_LOGS>
-3.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.317402208596036

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9103682739600937

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
69.434

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2R,4aR)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]propan-2-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0302254
     RDKit          3D
alpha-Eudesmol
 42 43  0  0  0  0  0  0  0  0999 V2000
   -1.7516    2.0222   -1.9956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8135    1.1972   -0.7656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7949    1.3961    0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8364    0.5569    1.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5278   -0.8912    0.9914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3261   -1.0633    0.1280 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7011   -2.0336   -0.9881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2868   -1.8102    0.9680 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0407   -1.5613    0.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3905   -0.1266    0.7220 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7679    0.1849    0.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9285    0.1090   -1.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2591    1.5088    0.7881 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6210   -0.7964    0.7876 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3358    0.8339    0.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7946    0.1753   -0.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4876    3.0827   -1.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0531    1.6154   -2.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7909    2.0709   -2.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5646    2.1411   -0.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8822    0.5694    1.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2115    0.9475    2.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3999   -1.3930    1.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4156   -1.3966    0.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7800   -1.9830   -1.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4688   -3.0691   -0.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1507   -1.7871   -1.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2436   -1.3957    1.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5239   -2.8791    0.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -2.2131    0.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9558   -1.5653   -0.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4272   -0.1747    1.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0220   -0.1425   -1.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3532    1.0977   -1.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7045   -0.6452   -1.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2015    1.4338    1.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6573    2.3564    0.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3349    1.6128    0.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5038   -0.8543    1.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8431    1.5746   -0.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0254    1.3956    1.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3578   -0.1006   -1.5005 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  6
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
 10 15  1  0
 15 16  1  0
 16  2  1  0
 16  6  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  0
  5 24  1  0
  7 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
 10 32  1  1
 12 33  1  0
 12 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -3.080   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       6.105  -1.334   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668   0.770   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.565   1.334   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.334  -3.850   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   11   16                                             
CONECT    7    6    2    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10    6                                                       
CONECT   12    9   13   14   15                                             
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   12                                                            
CONECT   16    6                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END

COMPND    HMDB0302254
HETATM    1  C1  UNL     1      -1.752   2.022  -1.996  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.813   1.197  -0.766  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.795   1.396   0.084  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.836   0.557   1.310  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.528  -0.891   0.991  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.326  -1.063   0.128  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.701  -2.034  -0.988  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.287  -1.810   0.968  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.041  -1.561   0.287  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.390  -0.127   0.722  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.768   0.185   0.231  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.929   0.109  -1.252  1.00  0.00           C  
HETATM   13  C13 UNL     1       3.259   1.509   0.788  1.00  0.00           C  
HETATM   14  O1  UNL     1       3.621  -0.796   0.788  1.00  0.00           O  
HETATM   15  C14 UNL     1       0.336   0.834   0.246  1.00  0.00           C  
HETATM   16  C15 UNL     1      -0.795   0.175  -0.489  1.00  0.00           C  
HETATM   17  H1  UNL     1      -1.488   3.083  -1.740  1.00  0.00           H  
HETATM   18  H2  UNL     1      -1.053   1.615  -2.751  1.00  0.00           H  
HETATM   19  H3  UNL     1      -2.791   2.071  -2.408  1.00  0.00           H  
HETATM   20  H4  UNL     1      -3.565   2.141  -0.075  1.00  0.00           H  
HETATM   21  H5  UNL     1      -3.882   0.569   1.680  1.00  0.00           H  
HETATM   22  H6  UNL     1      -2.211   0.947   2.128  1.00  0.00           H  
HETATM   23  H7  UNL     1      -2.400  -1.393   1.972  1.00  0.00           H  
HETATM   24  H8  UNL     1      -3.416  -1.397   0.535  1.00  0.00           H  
HETATM   25  H9  UNL     1      -2.780  -1.983  -1.234  1.00  0.00           H  
HETATM   26  H10 UNL     1      -1.469  -3.069  -0.744  1.00  0.00           H  
HETATM   27  H11 UNL     1      -1.151  -1.787  -1.925  1.00  0.00           H  
HETATM   28  H12 UNL     1      -0.244  -1.396   1.998  1.00  0.00           H  
HETATM   29  H13 UNL     1      -0.524  -2.879   0.944  1.00  0.00           H  
HETATM   30  H14 UNL     1       1.841  -2.213   0.686  1.00  0.00           H  
HETATM   31  H15 UNL     1       0.956  -1.565  -0.801  1.00  0.00           H  
HETATM   32  H16 UNL     1       1.427  -0.175   1.830  1.00  0.00           H  
HETATM   33  H17 UNL     1       2.022  -0.142  -1.801  1.00  0.00           H  
HETATM   34  H18 UNL     1       3.353   1.098  -1.594  1.00  0.00           H  
HETATM   35  H19 UNL     1       3.705  -0.645  -1.569  1.00  0.00           H  
HETATM   36  H20 UNL     1       3.202   1.434   1.892  1.00  0.00           H  
HETATM   37  H21 UNL     1       2.657   2.356   0.406  1.00  0.00           H  
HETATM   38  H22 UNL     1       4.335   1.613   0.534  1.00  0.00           H  
HETATM   39  H23 UNL     1       3.504  -0.854   1.761  1.00  0.00           H  
HETATM   40  H24 UNL     1       0.843   1.575  -0.404  1.00  0.00           H  
HETATM   41  H25 UNL     1      -0.025   1.396   1.129  1.00  0.00           H  
HETATM   42  H26 UNL     1      -0.358  -0.101  -1.501  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   23   24
CONECT    6    7    8   16
CONECT    7   25   26   27
CONECT    8    9   28   29
CONECT    9   10   30   31
CONECT   10   11   15   32
CONECT   11   12   13   14
CONECT   12   33   34   35
CONECT   13   36   37   38
CONECT   14   39
CONECT   15   16   40   41
CONECT   16   42
END

HMDB0302254
     RDKit          3D
alpha-Eudesmol
 42 43  0  0  0  0  0  0  0  0999 V2000
   -1.7516    2.0222   -1.9956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8135    1.1972   -0.7656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7949    1.3961    0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8364    0.5569    1.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5278   -0.8912    0.9914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3261   -1.0633    0.1280 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7011   -2.0336   -0.9881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2868   -1.8102    0.9680 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0407   -1.5613    0.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3905   -0.1266    0.7220 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7679    0.1849    0.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9285    0.1090   -1.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2591    1.5088    0.7881 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6210   -0.7964    0.7876 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3358    0.8339    0.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7946    0.1753   -0.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4876    3.0827   -1.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0531    1.6154   -2.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7909    2.0709   -2.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5646    2.1411   -0.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8822    0.5694    1.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2115    0.9475    2.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3999   -1.3930    1.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4156   -1.3966    0.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7800   -1.9830   -1.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4688   -3.0691   -0.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1507   -1.7871   -1.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2436   -1.3957    1.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5239   -2.8791    0.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -2.2131    0.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9558   -1.5653   -0.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4272   -0.1747    1.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0220   -0.1425   -1.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3532    1.0977   -1.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7045   -0.6452   -1.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2015    1.4338    1.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6573    2.3564    0.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3349    1.6128    0.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5038   -0.8543    1.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8431    1.5746   -0.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0254    1.3956    1.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3578   -0.1006   -1.5005 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  6
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
 10 15  1  0
 15 16  1  0
 16  2  1  0
 16  6  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  0
  5 24  1  0
  7 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
 10 32  1  1
 12 33  1  0
 12 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 13 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
a-Eudesmol	Generator
Α-eudesmol	Generator

Chemical Formula

C₁₅H₂₆O

Average Molecular Weight

222.3663

Monoisotopic Molecular Weight

222.198365454

IUPAC Name

2-[(2R,4aR)-4a,8-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-2-yl]propan-2-ol

Traditional Name

2-[(2R,4aR)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]propan-2-ol

CAS Registry Number

Not Available

SMILES

CC1=CCC[C@]2(C)CC[C@H](CC12)C(C)(C)O

InChI Identifier

InChI=1S/C15H26O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h6,12-13,16H,5,7-10H2,1-4H3/t12-,13?,15-/m1/s1

InChI Key

FCSRUSQUAVXUKK-ILWWEHDPSA-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
Tertiary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Wild celery (FooDB: FOOD00015)

Herb

Orange mint (FooDB: FOOD00110)

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	4.82	ALOGPS
logP	3.47	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	19.32	ChemAxon
pKa (Strongest Basic)	-0.91	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	69.43 m³·mol⁻¹	ChemAxon
Polarizability	27.4 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]+	153.413	32859911
AllCCS	[M+H-H2O]+	149.641	32859911
AllCCS	[M+Na]+	157.928	32859911
AllCCS	[M+NH4]+	156.919	32859911
AllCCS	[M-H]-	161.85	32859911
AllCCS	[M+Na-2H]-	162.504	32859911
AllCCS	[M+HCOO]-	163.331	32859911
DeepCCS	[M-2H]-	191.112	30932474
DeepCCS	[M+Na]+	166.67	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 - alpha-Eudesmol 10V, Positive-QTOF	splash10-0ab9-0390000000-cf6518010e66a73fdbd1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Eudesmol 20V, Positive-QTOF	splash10-0609-2930000000-760418c4bad87b2dae0f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Eudesmol 40V, Positive-QTOF	splash10-014r-9800000000-55f30a5b85fabec7bf31	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Eudesmol 10V, Negative-QTOF	splash10-00di-0090000000-cf9169a3af2a623b6e7d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Eudesmol 20V, Negative-QTOF	splash10-0229-0490000000-f71bb9602228d632b281	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Eudesmol 40V, Negative-QTOF	splash10-08ms-1930000000-46b2b90e6d293805f4e0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Eudesmol 10V, Positive-QTOF	splash10-00di-0590000000-0eb1c7bd94364417166a	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Eudesmol 20V, Positive-QTOF	splash10-00e9-5930000000-9a75795dbc0a85a0e5d9	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Eudesmol 40V, Positive-QTOF	splash10-05mx-9700000000-0155fe57c7f253cc2a5d	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Eudesmol 10V, Negative-QTOF	splash10-00di-0090000000-ab61d8a2af41e6ed2e49	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Eudesmol 20V, Negative-QTOF	splash10-00di-0090000000-ab61d8a2af41e6ed2e49	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Eudesmol 40V, Negative-QTOF	splash10-00di-0090000000-459f21f01b007d6c8921	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

FDB003905

KNApSAcK ID

Not Available

Chemspider ID

4476158

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5317269

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 alpha-Eudesmol (HMDB0302254)

MOL for HMDB0302254 (alpha-Eudesmol)

3D MOL for HMDB0302254 (alpha-Eudesmol)

3D SDF for HMDB0302254 (alpha-Eudesmol)

3D-SDF for HMDB0302254 (alpha-Eudesmol)

PDB for HMDB0302254 (alpha-Eudesmol)

3D PDB for HMDB0302254 (alpha-Eudesmol)

SMILES for HMDB0302254 (alpha-Eudesmol)

INCHI for HMDB0302254 (alpha-Eudesmol)

Structure for HMDB0302254 (alpha-Eudesmol)

3D Structure for HMDB0302254 (alpha-Eudesmol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra