Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 23:13:29 UTC

Update Date

2021-09-23 23:13:29 UTC

HMDB ID

HMDB0303088

Secondary Accession Numbers

None

Metabolite Identification

Common Name

10-Epizonarene

Description

10-epizonarene is a member of the class of compounds known as sesquiterpenoids. Sesquiterpenoids are terpenes with three consecutive isoprene units. 10-epizonarene can be found in allspice and ginger, which makes 10-epizonarene a potential biomarker for the consumption of these food products.

Structure

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

HMDB0303088
     RDKit          3D
10-Epizonarene
 39 40  0  0  0  0  0  0  0  0999 V2000
   -0.9349    3.7042   -0.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9557    2.2485   -0.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0699    1.5864    0.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0216    0.1312    0.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1458   -0.5410    0.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4933   -0.0072    0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6873    1.2418   -0.7172 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4627   -0.2675    1.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9286   -2.0470    0.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1328   -2.4899   -0.5967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3907   -1.6954   -0.4965 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5693   -2.5852   -0.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2494   -0.6161    0.5564 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3966    0.3759    0.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1090    1.4073   -0.6452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3824    4.1747    0.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4433    4.0935   -1.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9744    4.1035   -0.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9484    2.0326    0.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9018   -0.8037   -0.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8743    1.5830   -1.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5569    1.1523   -1.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1172    2.0277   -0.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9357   -0.0477    2.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3910    0.3266    1.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7848   -1.3257    1.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6068   -2.2053    1.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8538   -2.5837    0.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3452   -3.5529   -0.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2939   -2.4829   -1.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6558   -1.1986   -1.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5027   -2.0838   -0.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4715   -3.5194   -0.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5353   -2.7833    0.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3215   -1.1083    1.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3322   -0.1329    0.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4450    0.9370    1.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9997    2.0607   -0.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9265    0.8905   -1.5902 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  2  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15  2  1  0
 13  4  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  6
 12 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  1
 14 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
M  END


  Mrv0541 02241221092D          

 16 17  0  0  0  0            999 V2000
    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
    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  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
    3.5724   -0.4125    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
    2.8579   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  2  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
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    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
    3.5724    1.2375    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   -2.0625    0.0000 H   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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 11  1  0  0  0  0
  8 12  1  1  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  9 16  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0303088

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12CCC(C)=CC1=C(CC[C@H]2C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,12,14H,5-8H2,1-4H3/t12-,14+/m1/s1

> <INCHI_KEY>
FIAKMTRUEKZMNO-OCCSQVGLSA-N

> <FORMULA>
C15H24

> <MOLECULAR_WEIGHT>
204.3511

> <EXACT_MASS>
204.187800768

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
26.537100309077392

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,8aS)-1,6-dimethyl-4-(propan-2-yl)-1,2,3,7,8,8a-hexahydronaphthalene

> <ALOGPS_LOGP>
5.68

> <JCHEM_LOGP>
4.404689873

> <ALOGPS_LOGS>
-3.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
68.3318

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.52e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,8aS)-4-isopropyl-1,6-dimethyl-1,2,3,7,8,8a-hexahydronaphthalene

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0303088
     RDKit          3D
10-Epizonarene
 39 40  0  0  0  0  0  0  0  0999 V2000
   -0.9349    3.7042   -0.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9557    2.2485   -0.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0699    1.5864    0.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0216    0.1312    0.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1458   -0.5410    0.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4933   -0.0072    0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6873    1.2418   -0.7172 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4627   -0.2675    1.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9286   -2.0470    0.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1328   -2.4899   -0.5967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3907   -1.6954   -0.4965 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5693   -2.5852   -0.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2494   -0.6161    0.5564 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3966    0.3759    0.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1090    1.4073   -0.6452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3824    4.1747    0.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4433    4.0935   -1.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9744    4.1035   -0.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9484    2.0326    0.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9018   -0.8037   -0.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8743    1.5830   -1.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5569    1.1523   -1.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1172    2.0277   -0.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9357   -0.0477    2.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3910    0.3266    1.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7848   -1.3257    1.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6068   -2.2053    1.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8538   -2.5837    0.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3452   -3.5529   -0.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2939   -2.4829   -1.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6558   -1.1986   -1.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5027   -2.0838   -0.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4715   -3.5194   -0.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5353   -2.7833    0.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3215   -1.1083    1.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3322   -0.1329    0.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4450    0.9370    1.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9997    2.0607   -0.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9265    0.8905   -1.5902 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  2  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15  2  1  0
 13  4  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  6
 12 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  1
 14 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  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   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   16  H   UNK     0       4.001  -3.850   0.000  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6   13                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   12                                                  
CONECT    9    8    4   10   16                                             
CONECT   10    9   11                                                       
CONECT   11   10    2                                                       
CONECT   12    8                                                            
CONECT   13    5   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16    9                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END

COMPND    HMDB0303088
HETATM    1  C1  UNL     1      -0.935   3.704  -0.282  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.956   2.249  -0.199  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.070   1.586   0.309  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.022   0.131   0.376  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.146  -0.541   0.253  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.493  -0.007   0.039  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.687   1.242  -0.717  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.463  -0.267   1.171  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.929  -2.047   0.372  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.133  -2.490  -0.597  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.391  -1.695  -0.497  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.569  -2.585  -0.102  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.249  -0.616   0.556  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.397   0.376   0.462  1.00  0.00           C  
HETATM   15  C15 UNL     1      -2.109   1.407  -0.645  1.00  0.00           C  
HETATM   16  H1  UNL     1      -0.382   4.175   0.573  1.00  0.00           H  
HETATM   17  H2  UNL     1      -0.443   4.094  -1.216  1.00  0.00           H  
HETATM   18  H3  UNL     1      -1.974   4.103  -0.276  1.00  0.00           H  
HETATM   19  H4  UNL     1       0.948   2.033   0.705  1.00  0.00           H  
HETATM   20  H5  UNL     1       2.902  -0.804  -0.743  1.00  0.00           H  
HETATM   21  H6  UNL     1       1.874   1.583  -1.349  1.00  0.00           H  
HETATM   22  H7  UNL     1       3.557   1.152  -1.473  1.00  0.00           H  
HETATM   23  H8  UNL     1       3.117   2.028  -0.026  1.00  0.00           H  
HETATM   24  H9  UNL     1       2.936  -0.048   2.140  1.00  0.00           H  
HETATM   25  H10 UNL     1       4.391   0.327   1.068  1.00  0.00           H  
HETATM   26  H11 UNL     1       3.785  -1.326   1.252  1.00  0.00           H  
HETATM   27  H12 UNL     1       0.607  -2.205   1.407  1.00  0.00           H  
HETATM   28  H13 UNL     1       1.854  -2.584   0.131  1.00  0.00           H  
HETATM   29  H14 UNL     1      -0.345  -3.553  -0.378  1.00  0.00           H  
HETATM   30  H15 UNL     1       0.294  -2.483  -1.636  1.00  0.00           H  
HETATM   31  H16 UNL     1      -1.656  -1.199  -1.444  1.00  0.00           H  
HETATM   32  H17 UNL     1      -3.503  -2.084  -0.410  1.00  0.00           H  
HETATM   33  H18 UNL     1      -2.471  -3.519  -0.706  1.00  0.00           H  
HETATM   34  H19 UNL     1      -2.535  -2.783   0.992  1.00  0.00           H  
HETATM   35  H20 UNL     1      -1.321  -1.108   1.544  1.00  0.00           H  
HETATM   36  H21 UNL     1      -3.332  -0.133   0.235  1.00  0.00           H  
HETATM   37  H22 UNL     1      -2.445   0.937   1.417  1.00  0.00           H  
HETATM   38  H23 UNL     1      -3.000   2.061  -0.714  1.00  0.00           H  
HETATM   39  H24 UNL     1      -1.926   0.890  -1.590  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3    3   15
CONECT    3    4   19
CONECT    4    5    5   13
CONECT    5    6    9
CONECT    6    7    8   20
CONECT    7   21   22   23
CONECT    8   24   25   26
CONECT    9   10   27   28
CONECT   10   11   29   30
CONECT   11   12   13   31
CONECT   12   32   33   34
CONECT   13   14   35
CONECT   14   15   36   37
CONECT   15   38   39
END

HMDB0303088
     RDKit          3D
10-Epizonarene
 39 40  0  0  0  0  0  0  0  0999 V2000
   -0.9349    3.7042   -0.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9557    2.2485   -0.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0699    1.5864    0.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0216    0.1312    0.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1458   -0.5410    0.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4933   -0.0072    0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6873    1.2418   -0.7172 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4627   -0.2675    1.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9286   -2.0470    0.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1328   -2.4899   -0.5967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3907   -1.6954   -0.4965 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5693   -2.5852   -0.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2494   -0.6161    0.5564 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3966    0.3759    0.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1090    1.4073   -0.6452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3824    4.1747    0.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4433    4.0935   -1.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9744    4.1035   -0.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9484    2.0326    0.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9018   -0.8037   -0.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8743    1.5830   -1.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5569    1.1523   -1.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1172    2.0277   -0.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9357   -0.0477    2.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3910    0.3266    1.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7848   -1.3257    1.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6068   -2.2053    1.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8538   -2.5837    0.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3452   -3.5529   -0.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2939   -2.4829   -1.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6558   -1.1986   -1.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5027   -2.0838   -0.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4715   -3.5194   -0.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5353   -2.7833    0.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3215   -1.1083    1.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3322   -0.1329    0.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4450    0.9370    1.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9997    2.0607   -0.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9265    0.8905   -1.5902 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  2  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15  2  1  0
 13  4  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  6
 12 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  1
 14 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(+)-Epizonarene	ChEBI
10-Epizonarene	ChEBI

Chemical Formula

C₁₅H₂₄

Average Molecular Weight

204.3511

Monoisotopic Molecular Weight

204.187800768

IUPAC Name

(1R,8aS)-1,6-dimethyl-4-(propan-2-yl)-1,2,3,7,8,8a-hexahydronaphthalene

Traditional Name

(1R,8aS)-4-isopropyl-1,6-dimethyl-1,2,3,7,8,8a-hexahydronaphthalene

CAS Registry Number

Not Available

SMILES

[H][C@@]12CCC(C)=CC1=C(CC[C@H]2C)C(C)C

InChI Identifier

InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,12,14H,5-8H2,1-4H3/t12-,14+/m1/s1

InChI Key

FIAKMTRUEKZMNO-OCCSQVGLSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Sesquiterpenoid
Cadinane sesquiterpenoid
Branched unsaturated hydrocarbon
Polycyclic hydrocarbon
Cyclic olefin
Unsaturated aliphatic hydrocarbon
Unsaturated hydrocarbon
Olefin
Hydrocarbon
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Ginger (FooDB: FOOD00206)
Allspice (FooDB: FOOD00287)

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	5.68	ALOGPS
logP	4.4	ChemAxon
logS	-3.8	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	68.33 m³·mol⁻¹	ChemAxon
Polarizability	26.54 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	147.533	32859911
AllCCS	[M+H-H2O]+	143.578	32859911
AllCCS	[M+Na]+	152.272	32859911
AllCCS	[M+NH4]+	151.212	32859911
AllCCS	[M-H]-	156.976	32859911
AllCCS	[M+Na-2H]-	157.564	32859911
AllCCS	[M+HCOO]-	158.311	32859911
DeepCCS	[M-2H]-	185.706	30932474
DeepCCS	[M+Na]+	160.339	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 - 10-Epizonarene 10V, Positive-QTOF	splash10-0a4i-1490000000-234f83e231db98c4b7a5	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Epizonarene 20V, Positive-QTOF	splash10-0bta-2920000000-5b25c74ce72b8c4121de	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Epizonarene 40V, Positive-QTOF	splash10-02bb-5900000000-bcac3db69c66400143ba	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Epizonarene 10V, Negative-QTOF	splash10-0udi-0090000000-639ed2fe92a1eb5fb429	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Epizonarene 20V, Negative-QTOF	splash10-0udi-0190000000-7ee153070e3a6d50bc0a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Epizonarene 40V, Negative-QTOF	splash10-0h2s-1910000000-3eee0cff28e1359cc6f7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Epizonarene 10V, Positive-QTOF	splash10-0a4i-0190000000-0d49e784ef3d31519214	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Epizonarene 20V, Positive-QTOF	splash10-0a4i-1970000000-e13950efc2cd603ae3a7	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Epizonarene 40V, Positive-QTOF	splash10-0006-9300000000-225027ae034fbda1b755	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Epizonarene 10V, Negative-QTOF	splash10-0udi-0090000000-7ccf03fa1149a1e9f55f	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Epizonarene 20V, Negative-QTOF	splash10-0udi-0090000000-7ccf03fa1149a1e9f55f	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Epizonarene 40V, Negative-QTOF	splash10-0udi-0490000000-9881c20098e08273d310	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

FDB007717

KNApSAcK ID

C00037113

Chemspider ID

9162580

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

156226

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1124801

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for 10-Epizonarene (HMDB0303088)

MOL for HMDB0303088 (10-Epizonarene)

3D MOL for HMDB0303088 (10-Epizonarene)

3D SDF for HMDB0303088 (10-Epizonarene)

3D-SDF for HMDB0303088 (10-Epizonarene)

PDB for HMDB0303088 (10-Epizonarene)

3D PDB for HMDB0303088 (10-Epizonarene)

SMILES for HMDB0303088 (10-Epizonarene)

INCHI for HMDB0303088 (10-Epizonarene)

Structure for HMDB0303088 (10-Epizonarene)

3D Structure for HMDB0303088 (10-Epizonarene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra