Hmdb loader

Showing metabocard for alpha-Fenchyl acetate (HMDB0302924)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 21:48:59 UTC
Update Date2021-09-23 21:49:00 UTC
HMDB IDHMDB0302924
Secondary Accession NumbersNone
Metabolite Identification
Common Namealpha-Fenchyl acetate
DescriptionFenchyl acetate, also known as fenchyl acetic acid, is a member of the class of compounds known as bicyclic monoterpenoids. Bicyclic monoterpenoids are monoterpenoids containing exactly 2 rings, which are fused to each other. Fenchyl acetate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Fenchyl acetate is a sweet, citrus, and fir tasting compound found in sweet basil, which makes fenchyl acetate a potential biomarker for the consumption of this food product.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302924 (alpha-Fenchyl acetate)


  Mrv0541 02241220462D          

 14 15  0  0  0  0            999 V2000
    0.7366    1.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0221    0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0221   -0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7366   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4511   -0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4511    0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7366    2.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2480    0.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0344   -0.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1655    1.1786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1656    2.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8800    2.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4511    2.4161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9501    0.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  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
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  1 14  1  0  0  0  0
  4 14  1  0  0  0  0
M  END
Download

3D MOL for HMDB0302924 (alpha-Fenchyl acetate)

HMDB0302924
     RDKit          3D
alpha-Fenchyl acetate
 34 35  0  0  0  0  0  0  0  0999 V2000
    3.9433   -0.0272    0.6143 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6915   -0.0732   -0.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7641   -0.1524   -1.4429 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4259   -0.0341    0.3721 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2940   -0.0807   -0.4307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6133   -1.2612   -0.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1646   -2.5392   -0.6992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0357   -1.3001    1.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8621   -0.0159    1.4500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9403    0.5704    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9015   -0.7217   -0.7765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5985    1.1549   -0.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7173    1.9278   -1.5536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0908    2.0453    0.8481 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3828   -1.0498    0.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6577    0.6381    0.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7668    0.3161    1.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5223   -0.1498   -1.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4906   -3.0627    0.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4529   -2.3267   -1.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0077   -3.1624   -1.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1967   -1.3264    2.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7457   -2.1291    1.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8551   -0.2184    1.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3130    0.6294    2.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7942    1.1841   -0.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7575   -1.3620   -0.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6570   -0.5310   -1.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4874    1.2390   -2.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0334    2.7506   -1.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7421    2.3087   -1.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9889    2.4809    1.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4930    1.4409    1.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5511    2.8378    0.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  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
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 12  5  1  0
 11  6  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  5 18  1  0
  7 19  1  0
  7 20  1  0
  7 21  1  0
  8 22  1  0
  8 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 13 29  1  0
 13 30  1  0
 13 31  1  0
 14 32  1  0
 14 33  1  0
 14 34  1  0
M  END
Download

3D SDF for HMDB0302924 (alpha-Fenchyl acetate)


  Mrv0541 02241220462D          

 14 15  0  0  0  0            999 V2000
    0.7366    1.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0221    0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0221   -0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7366   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4511   -0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4511    0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7366    2.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2480    0.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0344   -0.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1655    1.1786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1656    2.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8800    2.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4511    2.4161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9501    0.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  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
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  1 14  1  0  0  0  0
  4 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302924

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OC1C2(C)CCC(C2)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C12H20O2/c1-8(13)14-10-11(2,3)9-5-6-12(10,4)7-9/h9-10H,5-7H2,1-4H3

> <INCHI_KEY>
JUWUWIGZUVEFQB-UHFFFAOYSA-N

> <FORMULA>
C12H20O2

> <MOLECULAR_WEIGHT>
196.286

> <EXACT_MASS>
196.146329884

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
22.460178244143215

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3,3-trimethylbicyclo[2.2.1]heptan-2-yl acetate

> <ALOGPS_LOGP>
3.42

> <JCHEM_LOGP>
2.5864907546666664

> <ALOGPS_LOGS>
-3.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0049844092082

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
54.3118

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.40e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3,3-trimethylbicyclo[2.2.1]heptan-2-yl acetate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0302924 (alpha-Fenchyl acetate)

HMDB0302924
     RDKit          3D
alpha-Fenchyl acetate
 34 35  0  0  0  0  0  0  0  0999 V2000
    3.9433   -0.0272    0.6143 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6915   -0.0732   -0.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7641   -0.1524   -1.4429 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4259   -0.0341    0.3721 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2940   -0.0807   -0.4307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6133   -1.2612   -0.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1646   -2.5392   -0.6992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0357   -1.3001    1.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8621   -0.0159    1.4500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9403    0.5704    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9015   -0.7217   -0.7765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5985    1.1549   -0.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7173    1.9278   -1.5536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0908    2.0453    0.8481 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3828   -1.0498    0.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6577    0.6381    0.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7668    0.3161    1.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5223   -0.1498   -1.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4906   -3.0627    0.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4529   -2.3267   -1.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0077   -3.1624   -1.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1967   -1.3264    2.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7457   -2.1291    1.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8551   -0.2184    1.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3130    0.6294    2.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7942    1.1841   -0.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7575   -1.3620   -0.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6570   -0.5310   -1.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4874    1.2390   -2.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0334    2.7506   -1.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7421    2.3087   -1.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9889    2.4809    1.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4930    1.4409    1.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5511    2.8378    0.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  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
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 12  5  1  0
 11  6  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  5 18  1  0
  7 19  1  0
  7 20  1  0
  7 21  1  0
  8 22  1  0
  8 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 13 29  1  0
 13 30  1  0
 13 31  1  0
 14 32  1  0
 14 33  1  0
 14 34  1  0
M  END
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PDB for HMDB0302924 (alpha-Fenchyl acetate)

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       1.375   2.200   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.041   1.430   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.041  -0.110   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.375  -0.880   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.709  -0.110   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.709   1.430   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.375   3.740   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.196   0.289   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.798  -1.199   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.042   2.200   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.042   3.740   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.376   4.510   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.709   4.510   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.774   0.713   0.000  0.00  0.00           C+0
CONECT    1    2    6    7   14                                             
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   14                                                  
CONECT    5    4    6    8    9                                             
CONECT    6    5    1   10                                                  
CONECT    7    1                                                            
CONECT    8    5                                                            
CONECT    9    5                                                            
CONECT   10    6   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    1    4                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END
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3D PDB for HMDB0302924 (alpha-Fenchyl acetate)

COMPND    HMDB0302924
HETATM    1  C1  UNL     1       3.943  -0.027   0.614  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.692  -0.073  -0.184  1.00  0.00           C  
HETATM    3  O1  UNL     1       2.764  -0.152  -1.443  1.00  0.00           O  
HETATM    4  O2  UNL     1       1.426  -0.034   0.372  1.00  0.00           O  
HETATM    5  C3  UNL     1       0.294  -0.081  -0.431  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.613  -1.261  -0.125  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.165  -2.539  -0.699  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.036  -1.300   1.310  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.862  -0.016   1.450  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.940   0.570   0.058  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.901  -0.722  -0.777  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.599   1.155  -0.264  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.717   1.928  -1.554  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.091   2.045   0.848  1.00  0.00           C  
HETATM   15  H1  UNL     1       4.383  -1.050   0.572  1.00  0.00           H  
HETATM   16  H2  UNL     1       4.658   0.638   0.081  1.00  0.00           H  
HETATM   17  H3  UNL     1       3.767   0.316   1.640  1.00  0.00           H  
HETATM   18  H4  UNL     1       0.522  -0.150  -1.520  1.00  0.00           H  
HETATM   19  H5  UNL     1       0.491  -3.063   0.013  1.00  0.00           H  
HETATM   20  H6  UNL     1       0.453  -2.327  -1.614  1.00  0.00           H  
HETATM   21  H7  UNL     1      -1.008  -3.162  -1.051  1.00  0.00           H  
HETATM   22  H8  UNL     1      -0.197  -1.326   2.022  1.00  0.00           H  
HETATM   23  H9  UNL     1      -1.746  -2.129   1.435  1.00  0.00           H  
HETATM   24  H10 UNL     1      -2.855  -0.218   1.884  1.00  0.00           H  
HETATM   25  H11 UNL     1      -1.313   0.629   2.149  1.00  0.00           H  
HETATM   26  H12 UNL     1      -2.794   1.184  -0.140  1.00  0.00           H  
HETATM   27  H13 UNL     1      -2.757  -1.362  -0.584  1.00  0.00           H  
HETATM   28  H14 UNL     1      -1.657  -0.531  -1.819  1.00  0.00           H  
HETATM   29  H15 UNL     1      -0.487   1.239  -2.390  1.00  0.00           H  
HETATM   30  H16 UNL     1       0.033   2.751  -1.501  1.00  0.00           H  
HETATM   31  H17 UNL     1      -1.742   2.309  -1.682  1.00  0.00           H  
HETATM   32  H18 UNL     1      -0.989   2.481   1.355  1.00  0.00           H  
HETATM   33  H19 UNL     1       0.493   1.441   1.558  1.00  0.00           H  
HETATM   34  H20 UNL     1       0.551   2.838   0.414  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   12   18
CONECT    6    7    8   11
CONECT    7   19   20   21
CONECT    8    9   22   23
CONECT    9   10   24   25
CONECT   10   11   12   26
CONECT   11   27   28
CONECT   12   13   14
CONECT   13   29   30   31
CONECT   14   32   33   34
END
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SMILES for HMDB0302924 (alpha-Fenchyl acetate)

CC(=O)OC1C2(C)CCC(C2)C1(C)C
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INCHI for HMDB0302924 (alpha-Fenchyl acetate)

InChI=1S/C12H20O2/c1-8(13)14-10-11(2,3)9-5-6-12(10,4)7-9/h9-10H,5-7H2,1-4H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Fenchyl acetic acidGenerator
1,3,3-Trimethyl-2-norbornanyl acetateMeSH
Chemical FormulaC12H20O2
Average Molecular Weight196.286
Monoisotopic Molecular Weight196.146329884
IUPAC Name1,3,3-trimethylbicyclo[2.2.1]heptan-2-yl acetate
Traditional Name1,3,3-trimethylbicyclo[2.2.1]heptan-2-yl acetate
CAS Registry NumberNot Available
SMILES
CC(=O)OC1C2(C)CCC(C2)C1(C)C
InChI Identifier
InChI=1S/C12H20O2/c1-8(13)14-10-11(2,3)9-5-6-12(10,4)7-9/h9-10H,5-7H2,1-4H3
InChI KeyJUWUWIGZUVEFQB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentBicyclic monoterpenoids
Alternative Parents
Substituents
  • Fenchane monoterpenoid
  • Bicyclic monoterpenoid
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP3.42ALOGPS
logP2.59ChemAxon
logS-3.4ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity54.31 m³·mol⁻¹ChemAxon
Polarizability22.46 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+144.65932859911
AllCCS[M+H-H2O]+140.83432859911
AllCCS[M+Na]+149.23932859911
AllCCS[M+NH4]+148.21532859911
AllCCS[M-H]-149.82332859911
AllCCS[M+Na-2H]-150.57232859911
AllCCS[M+HCOO]-151.48232859911
DeepCCS[M+H]+145.68330932474
DeepCCS[M-H]-143.28730932474
DeepCCS[M-2H]-177.58330932474
DeepCCS[M+Na]+152.14930932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Fenchyl acetate 10V, Positive-QTOFsplash10-0002-0900000000-25e7bfe99514fcf1188d2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Fenchyl acetate 20V, Positive-QTOFsplash10-052r-4900000000-9d1b3f0308a57c08f82d2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Fenchyl acetate 40V, Positive-QTOFsplash10-0fj0-9500000000-e7ab5a1605b58449eb632016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Fenchyl acetate 10V, Negative-QTOFsplash10-0f6t-0900000000-e66db72cc70ae9b9068a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Fenchyl acetate 20V, Negative-QTOFsplash10-0udj-2900000000-7ea22e2abfe54f736b652016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Fenchyl acetate 40V, Negative-QTOFsplash10-0fe0-4900000000-8465401603c8b746dfde2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Fenchyl acetate 10V, Positive-QTOFsplash10-053b-4900000000-6f8844865a20d968be542021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Fenchyl acetate 20V, Positive-QTOFsplash10-0ac1-9600000000-27b9c6ee8cbb0fb3ffd92021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Fenchyl acetate 40V, Positive-QTOFsplash10-0a7i-9600000000-da9bf946c5642147c5ac2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Fenchyl acetate 10V, Negative-QTOFsplash10-0a4i-9300000000-26c5b8df2e85b570f3f12021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Fenchyl acetate 20V, Negative-QTOFsplash10-0a4i-9000000000-700fe81627f7318bc6ac2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Fenchyl acetate 40V, Negative-QTOFsplash10-052f-9400000000-fa248fcb378703e64e0a2021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB010420
KNApSAcK IDC00052277
Chemspider ID96486
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound107217
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available