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Showing metabocard for Clarycet (HMDB0036029)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:05:46 UTC
Update Date2022-03-07 02:54:44 UTC
HMDB IDHMDB0036029
Secondary Accession Numbers
  • HMDB36029
Metabolite Identification
Common NameClarycet
DescriptionClarycet belongs to the class of organic compounds known as oxanes. Oxanes are compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms. Clarycet is a clary, floral, and fruity tasting compound. Based on a literature review very few articles have been published on Clarycet.
Structure
Data?1563862810
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0036029 (Clarycet)


  Mrv0541 05061308512D          

 14 14  0  0  0  0            999 V2000
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0640    3.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    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
    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
    0.0000    0.0000    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
    0.4663    2.6447    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2788    2.7880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842    1.8695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  7  6  1  0  0  0  0
  9  2  1  0  0  0  0
 10  5  1  0  0  0  0
 10  8  1  0  0  0  0
 11  3  1  0  0  0  0
 11  6  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  2  0  0  0  0
 13  7  1  0  0  0  0
 13 10  1  0  0  0  0
 14  9  1  0  0  0  0
 14 11  1  0  0  0  0
M  END
Download

3D MOL for HMDB0036029 (Clarycet)

HMDB0036029
     RDKit          3D
Clarycet
 34 34  0  0  0  0  0  0  0  0999 V2000
   -4.5245   -0.8145   -0.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3723   -0.0941    0.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0783   -0.7661    0.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9647    0.0051    0.9454 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3757   -0.6000    0.6687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1655    0.0921   -0.3885 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6473   -0.2610   -1.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5038   -0.3201   -0.3888 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4043   -0.1872    0.6465 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8179   -0.6828    0.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9932    0.3579    1.6905 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0201    1.5952   -0.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1573    1.9537    0.9346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0828    1.3425    0.6985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8328   -1.6332    0.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3823   -0.1400   -0.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1454   -1.1710   -1.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5416   -0.0822    1.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3580    0.9447    0.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0909   -1.8176    0.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9491   -0.7904   -0.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1715   -0.1464    2.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9630   -0.7083    1.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1615   -1.6714    0.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4952   -1.3316   -1.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2272    0.3686   -2.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4592    0.0465   -2.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8297   -1.6844    0.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3416   -0.6042    1.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2972    0.0270   -0.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0063    2.0979   -0.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5218    2.0535   -1.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0306    3.0572    0.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5301    1.5644    1.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  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  2  0
  6 12  1  0
 12 13  1  0
 13 14  1  0
 14  4  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 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
 10 28  1  0
 10 29  1  0
 10 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
M  END
Download

3D SDF for HMDB0036029 (Clarycet)


  Mrv0541 05061308512D          

 14 14  0  0  0  0            999 V2000
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0640    3.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    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
    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
    0.0000    0.0000    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
    0.4663    2.6447    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2788    2.7880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842    1.8695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  7  6  1  0  0  0  0
  9  2  1  0  0  0  0
 10  5  1  0  0  0  0
 10  8  1  0  0  0  0
 11  3  1  0  0  0  0
 11  6  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  2  0  0  0  0
 13  7  1  0  0  0  0
 13 10  1  0  0  0  0
 14  9  1  0  0  0  0
 14 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036029

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC1CC(C)(CCO1)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H20O3/c1-4-5-10-8-11(3,6-7-13-10)14-9(2)12/h10H,4-8H2,1-3H3

> <INCHI_KEY>
GURYYNWDVKXZAT-UHFFFAOYSA-N

> <FORMULA>
C11H20O3

> <MOLECULAR_WEIGHT>
200.2747

> <EXACT_MASS>
200.141244506

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
22.867507336155484

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-methyl-2-propyloxan-4-yl acetate

> <ALOGPS_LOGP>
2.59

> <JCHEM_LOGP>
1.547977190999999

> <ALOGPS_LOGS>
-2.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.145377009329506

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
54.07030000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.66e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methyl-2-propyloxan-4-yl acetate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0036029 (Clarycet)

HMDB0036029
     RDKit          3D
Clarycet
 34 34  0  0  0  0  0  0  0  0999 V2000
   -4.5245   -0.8145   -0.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3723   -0.0941    0.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0783   -0.7661    0.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9647    0.0051    0.9454 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3757   -0.6000    0.6687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1655    0.0921   -0.3885 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6473   -0.2610   -1.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5038   -0.3201   -0.3888 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4043   -0.1872    0.6465 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8179   -0.6828    0.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9932    0.3579    1.6905 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0201    1.5952   -0.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1573    1.9537    0.9346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0828    1.3425    0.6985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8328   -1.6332    0.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3823   -0.1400   -0.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1454   -1.1710   -1.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5416   -0.0822    1.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3580    0.9447    0.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0909   -1.8176    0.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9491   -0.7904   -0.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1715   -0.1464    2.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9630   -0.7083    1.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1615   -1.6714    0.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4952   -1.3316   -1.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2272    0.3686   -2.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4592    0.0465   -2.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8297   -1.6844    0.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3416   -0.6042    1.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2972    0.0270   -0.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0063    2.0979   -0.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5218    2.0535   -1.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0306    3.0572    0.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5301    1.5644    1.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  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  2  0
  6 12  1  0
 12 13  1  0
 13 14  1  0
 14  4  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 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
 10 28  1  0
 10 29  1  0
 10 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
M  END
Download

PDB for HMDB0036029 (Clarycet)

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       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.119   6.117   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.324   3.490   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.870   4.937   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       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.387   5.204   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       0.344   3.490   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    9                                                            
CONECT    3   11                                                            
CONECT    4    1    5                                                       
CONECT    5    4   10                                                       
CONECT    6    7   11                                                       
CONECT    7    6   13                                                       
CONECT    8   10   11                                                       
CONECT    9    2   12   14                                                  
CONECT   10    5    8   13                                                  
CONECT   11    3    6    8   14                                             
CONECT   12    9                                                            
CONECT   13    7   10                                                       
CONECT   14    9   11                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END
Download

3D PDB for HMDB0036029 (Clarycet)

COMPND    HMDB0036029
HETATM    1  C1  UNL     1      -4.524  -0.815  -0.114  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.372  -0.094   0.565  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.078  -0.766   0.233  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.965   0.005   0.945  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.376  -0.600   0.669  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.166   0.092  -0.388  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.647  -0.261  -1.795  1.00  0.00           C  
HETATM    8  O1  UNL     1       2.504  -0.320  -0.389  1.00  0.00           O  
HETATM    9  C8  UNL     1       3.404  -0.187   0.646  1.00  0.00           C  
HETATM   10  C9  UNL     1       4.818  -0.683   0.509  1.00  0.00           C  
HETATM   11  O2  UNL     1       2.993   0.358   1.691  1.00  0.00           O  
HETATM   12  C10 UNL     1       1.020   1.595  -0.262  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.157   1.954   0.935  1.00  0.00           C  
HETATM   14  O3  UNL     1      -1.083   1.343   0.699  1.00  0.00           O  
HETATM   15  H1  UNL     1      -4.833  -1.633   0.544  1.00  0.00           H  
HETATM   16  H2  UNL     1      -5.382  -0.140  -0.240  1.00  0.00           H  
HETATM   17  H3  UNL     1      -4.145  -1.171  -1.088  1.00  0.00           H  
HETATM   18  H4  UNL     1      -3.542  -0.082   1.675  1.00  0.00           H  
HETATM   19  H5  UNL     1      -3.358   0.945   0.175  1.00  0.00           H  
HETATM   20  H6  UNL     1      -2.091  -1.818   0.644  1.00  0.00           H  
HETATM   21  H7  UNL     1      -1.949  -0.790  -0.849  1.00  0.00           H  
HETATM   22  H8  UNL     1      -1.172  -0.146   2.045  1.00  0.00           H  
HETATM   23  H9  UNL     1       0.963  -0.708   1.599  1.00  0.00           H  
HETATM   24  H10 UNL     1       0.162  -1.671   0.368  1.00  0.00           H  
HETATM   25  H11 UNL     1       0.495  -1.332  -1.919  1.00  0.00           H  
HETATM   26  H12 UNL     1      -0.227   0.369  -2.053  1.00  0.00           H  
HETATM   27  H13 UNL     1       1.459   0.047  -2.488  1.00  0.00           H  
HETATM   28  H14 UNL     1       4.830  -1.684   0.048  1.00  0.00           H  
HETATM   29  H15 UNL     1       5.342  -0.604   1.460  1.00  0.00           H  
HETATM   30  H16 UNL     1       5.297   0.027  -0.224  1.00  0.00           H  
HETATM   31  H17 UNL     1       2.006   2.098  -0.175  1.00  0.00           H  
HETATM   32  H18 UNL     1       0.522   2.053  -1.141  1.00  0.00           H  
HETATM   33  H19 UNL     1       0.031   3.057   0.912  1.00  0.00           H  
HETATM   34  H20 UNL     1       0.530   1.564   1.879  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3   18   19
CONECT    3    4   20   21
CONECT    4    5   14   22
CONECT    5    6   23   24
CONECT    6    7    8   12
CONECT    7   25   26   27
CONECT    8    9
CONECT    9   10   11   11
CONECT   10   28   29   30
CONECT   12   13   31   32
CONECT   13   14   33   34
END
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SMILES for HMDB0036029 (Clarycet)

CCCC1CC(C)(CCO1)OC(C)=O
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INCHI for HMDB0036029 (Clarycet)

InChI=1S/C11H20O3/c1-4-5-10-8-11(3,6-7-13-10)14-9(2)12/h10H,4-8H2,1-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
4-Methyl-2-propyloxan-4-yl acetic acidHMDB
Chemical FormulaC11H20O3
Average Molecular Weight200.2747
Monoisotopic Molecular Weight200.141244506
IUPAC Name4-methyl-2-propyloxan-4-yl acetate
Traditional Name4-methyl-2-propyloxan-4-yl acetate
CAS Registry Number131766-73-9
SMILES
CCCC1CC(C)(CCO1)OC(C)=O
InChI Identifier
InChI=1S/C11H20O3/c1-4-5-10-8-11(3,6-7-13-10)14-9(2)12/h10H,4-8H2,1-3H3
InChI KeyGURYYNWDVKXZAT-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as oxanes. Oxanes are compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassOxanes
Sub ClassNot Available
Direct ParentOxanes
Alternative Parents
Substituents
  • Oxane
  • Carboxylic acid ester
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Ether
  • Dialkyl ether
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility196.1 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.000The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.47 g/LALOGPS
logP2.59ALOGPS
logP1.55ChemAxon
logS-2.6ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area35.53 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity54.07 m³·mol⁻¹ChemAxon
Polarizability22.87 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+146.03331661259
DarkChem[M-H]-142.82531661259
DeepCCS[M+H]+150.54430932474
DeepCCS[M-H]-146.63930932474
DeepCCS[M-2H]-183.88130932474
DeepCCS[M+Na]+159.52930932474
AllCCS[M+H]+147.232859911
AllCCS[M+H-H2O]+143.132859911
AllCCS[M+NH4]+150.932859911
AllCCS[M+Na]+152.032859911
AllCCS[M-H]-151.132859911
AllCCS[M+Na-2H]-152.132859911
AllCCS[M+HCOO]-153.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
ClarycetCCCC1CC(C)(CCO1)OC(C)=O1758.0Standard polar33892256
ClarycetCCCC1CC(C)(CCO1)OC(C)=O1275.6Standard non polar33892256
ClarycetCCCC1CC(C)(CCO1)OC(C)=O1293.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Clarycet GC-MS (Non-derivatized) - 70eV, Positivesplash10-052p-9500000000-f1521da0a82a7dc486de2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Clarycet GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Clarycet GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Clarycet 10V, Positive-QTOFsplash10-0udi-5980000000-983feab38d778f435dce2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Clarycet 20V, Positive-QTOFsplash10-066u-9810000000-b687f83a02b04383eef02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Clarycet 40V, Positive-QTOFsplash10-0ldl-9000000000-2d81e91ab14fb5afaf462016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Clarycet 10V, Negative-QTOFsplash10-0002-1900000000-cef9ead28f15f5f763cd2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Clarycet 20V, Negative-QTOFsplash10-0a4i-4900000000-34fc2b673d940ea4d9392016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Clarycet 40V, Negative-QTOFsplash10-0a4i-9200000000-6eff359f404df1cfe5b02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Clarycet 10V, Negative-QTOFsplash10-0a4i-9600000000-386da6e037cbb057a2d82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Clarycet 20V, Negative-QTOFsplash10-0a4i-9200000000-a832fc90221c8c3f78012021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Clarycet 40V, Negative-QTOFsplash10-0a4l-9000000000-61776e0ca91c2c89641d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Clarycet 10V, Positive-QTOFsplash10-01ot-7900000000-73e268f30d73a940bb232021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Clarycet 20V, Positive-QTOFsplash10-0007-9400000000-73c5114a4b8c50ddde572021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Clarycet 40V, Positive-QTOFsplash10-014l-9100000000-0d49ccfe2531efd9da3f2021-09-23Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
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 IDFDB014847
KNApSAcK IDNot Available
Chemspider ID23349556
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound57483300
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1059161
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .