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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:42:27 UTC

Update Date

2022-03-07 02:52:56 UTC

HMDB ID

HMDB0031348

Secondary Accession Numbers

HMDB31348

Metabolite Identification

Common Name

Epiacorone

Description

Epiacorone belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety. Epiacorone has been detected, but not quantified in, herbs and spices and root vegetables. This could make epiacorone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Epiacorone.

Structure

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

HMDB0031348
     RDKit          3D
Epiacorone
 41 42  0  0  0  0  0  0  0  0999 V2000
    4.0070   -0.0754   -0.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7400   -0.9174   -0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1707   -0.6704    1.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6883   -0.6759    1.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0078   -0.0731    0.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3920   -0.8583   -0.9702 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8520   -0.6914   -1.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2839   -0.3692   -2.2201 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5317    1.3403    0.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2473    1.9488   -1.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573    2.0731    1.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6810    1.4953    0.7283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7023    2.1528    0.6435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4444    0.0406    0.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4293   -0.4731   -0.4596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8168   -0.2058    0.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3570   -1.9541   -0.7051 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5090    0.0047    0.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7220   -0.5500   -0.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7901    0.9363   -0.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1102   -1.9833   -0.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5557   -1.4582    2.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5548    0.2883    1.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3375   -0.1140    2.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2877   -1.7084    1.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1503   -0.5782   -1.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2729   -1.9673   -0.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5929    1.4262    0.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1536    2.9936   -1.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5073    1.4235   -1.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1551    2.1038   -1.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2823    3.1463    0.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0430    1.8737    2.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7078   -0.4336    1.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4276    0.0537   -1.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4918   -1.0551   -0.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7838   -0.0886    1.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2679    0.7140   -0.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9131   -2.1941   -1.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3953   -2.4001   -0.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8814   -2.5199    0.1191 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
  7  8  2  0
  5  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
  7  2  1  0
 14  5  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  6 26  1  0
  6 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 10 31  1  0
 11 32  1  0
 11 33  1  0
 14 34  1  0
 15 35  1  0
 16 36  1  0
 16 37  1  0
 16 38  1  0
 17 39  1  0
 17 40  1  0
 17 41  1  0
M  END


  Mrv0541 02241207562D          

 17 18  0  0  0  0            999 V2000
   -0.9494   -0.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6924   -0.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6924    0.7566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8667    0.9221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3710    0.3446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2891    0.8393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0330    0.9221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5278    0.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0330   -0.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3623   -1.1422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2064   -0.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7839   -1.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3536    0.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3536   -0.5639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7003    1.4058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1610   -1.4058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2959   -1.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  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
  8 13  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031348

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C1C(=O)CC(C)C11CCC(C)C(=O)C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H24O2/c1-9(2)14-12(16)7-11(4)15(14)6-5-10(3)13(17)8-15/h9-11,14H,5-8H2,1-4H3

> <INCHI_KEY>
AGUISGUERLMHFF-UHFFFAOYSA-N

> <FORMULA>
C15H24O2

> <MOLECULAR_WEIGHT>
236.3499

> <EXACT_MASS>
236.177630012

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
27.35960785164035

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,8-dimethyl-1-(propan-2-yl)spiro[4.5]decane-2,7-dione

> <ALOGPS_LOGP>
2.40

> <JCHEM_LOGP>
3.4260335973333333

> <ALOGPS_LOGS>
-3.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.12325344227799

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
68.1595

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-isopropyl-4,8-dimethylspiro[4.5]decane-2,7-dione

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0031348
     RDKit          3D
Epiacorone
 41 42  0  0  0  0  0  0  0  0999 V2000
    4.0070   -0.0754   -0.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7400   -0.9174   -0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1707   -0.6704    1.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6883   -0.6759    1.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0078   -0.0731    0.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3920   -0.8583   -0.9702 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8520   -0.6914   -1.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2839   -0.3692   -2.2201 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5317    1.3403    0.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2473    1.9488   -1.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573    2.0731    1.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6810    1.4953    0.7283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7023    2.1528    0.6435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4444    0.0406    0.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4293   -0.4731   -0.4596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8168   -0.2058    0.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3570   -1.9541   -0.7051 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5090    0.0047    0.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7220   -0.5500   -0.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7901    0.9363   -0.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1102   -1.9833   -0.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5557   -1.4582    2.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5548    0.2883    1.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3375   -0.1140    2.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2877   -1.7084    1.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1503   -0.5782   -1.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2729   -1.9673   -0.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5929    1.4262    0.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1536    2.9936   -1.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5073    1.4235   -1.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1551    2.1038   -1.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2823    3.1463    0.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0430    1.8737    2.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7078   -0.4336    1.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4276    0.0537   -1.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4918   -1.0551   -0.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7838   -0.0886    1.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2679    0.7140   -0.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9131   -2.1941   -1.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3953   -2.4001   -0.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8814   -2.5199    0.1191 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
  7  8  2  0
  5  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
  7  2  1  0
 14  5  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  6 26  1  0
  6 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 10 31  1  0
 11 32  1  0
 11 33  1  0
 14 34  1  0
 15 35  1  0
 16 36  1  0
 16 37  1  0
 16 38  1  0
 17 39  1  0
 17 40  1  0
 17 41  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      -1.772  -0.591   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.159  -0.129   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.159   1.412   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.618   1.721   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.693   0.643   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.540   1.567   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.928   1.721   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.852   0.489   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.928  -0.744   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.543  -2.132   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.385  -0.591   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.463  -1.978   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.393   0.489   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -4.393  -1.053   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -1.307   2.624   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.167  -2.624   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.552  -2.264   0.000  0.00  0.00           C+0
CONECT    1    2    5   12                                                  
CONECT    2    1    3   14                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   15                                                  
CONECT    5    1    4    6   11                                             
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    5    9                                                       
CONECT   12    1   16   17                                                  
CONECT   13    8                                                            
CONECT   14    2                                                            
CONECT   15    4                                                            
CONECT   16   12                                                            
CONECT   17   12                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END

COMPND    HMDB0031348
HETATM    1  C1  UNL     1       4.007  -0.075  -0.209  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.740  -0.917  -0.021  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.171  -0.670   1.330  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.688  -0.676   1.421  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.008  -0.073   0.222  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.392  -0.858  -0.970  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.852  -0.691  -1.144  1.00  0.00           C  
HETATM    8  O1  UNL     1       2.284  -0.369  -2.220  1.00  0.00           O  
HETATM    9  C8  UNL     1       0.532   1.340   0.073  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.247   1.949  -1.268  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.357   2.073   1.090  1.00  0.00           C  
HETATM   12  C11 UNL     1      -1.681   1.495   0.728  1.00  0.00           C  
HETATM   13  O2  UNL     1      -2.702   2.153   0.643  1.00  0.00           O  
HETATM   14  C12 UNL     1      -1.444   0.041   0.519  1.00  0.00           C  
HETATM   15  C13 UNL     1      -2.429  -0.473  -0.460  1.00  0.00           C  
HETATM   16  C14 UNL     1      -3.817  -0.206   0.136  1.00  0.00           C  
HETATM   17  C15 UNL     1      -2.357  -1.954  -0.705  1.00  0.00           C  
HETATM   18  H1  UNL     1       4.509   0.005   0.794  1.00  0.00           H  
HETATM   19  H2  UNL     1       4.722  -0.550  -0.886  1.00  0.00           H  
HETATM   20  H3  UNL     1       3.790   0.936  -0.546  1.00  0.00           H  
HETATM   21  H4  UNL     1       3.110  -1.983  -0.092  1.00  0.00           H  
HETATM   22  H5  UNL     1       2.556  -1.458   2.025  1.00  0.00           H  
HETATM   23  H6  UNL     1       2.555   0.288   1.736  1.00  0.00           H  
HETATM   24  H7  UNL     1       0.337  -0.114   2.310  1.00  0.00           H  
HETATM   25  H8  UNL     1       0.288  -1.708   1.532  1.00  0.00           H  
HETATM   26  H9  UNL     1      -0.150  -0.578  -1.898  1.00  0.00           H  
HETATM   27  H10 UNL     1       0.273  -1.967  -0.764  1.00  0.00           H  
HETATM   28  H11 UNL     1       1.593   1.426   0.344  1.00  0.00           H  
HETATM   29  H12 UNL     1      -0.154   2.994  -1.112  1.00  0.00           H  
HETATM   30  H13 UNL     1      -0.507   1.423  -1.851  1.00  0.00           H  
HETATM   31  H14 UNL     1       1.155   2.104  -1.885  1.00  0.00           H  
HETATM   32  H15 UNL     1      -0.282   3.146   0.808  1.00  0.00           H  
HETATM   33  H16 UNL     1      -0.043   1.874   2.113  1.00  0.00           H  
HETATM   34  H17 UNL     1      -1.708  -0.434   1.513  1.00  0.00           H  
HETATM   35  H18 UNL     1      -2.428   0.054  -1.436  1.00  0.00           H  
HETATM   36  H19 UNL     1      -4.492  -1.055  -0.094  1.00  0.00           H  
HETATM   37  H20 UNL     1      -3.784  -0.089   1.224  1.00  0.00           H  
HETATM   38  H21 UNL     1      -4.268   0.714  -0.315  1.00  0.00           H  
HETATM   39  H22 UNL     1      -1.913  -2.194  -1.710  1.00  0.00           H  
HETATM   40  H23 UNL     1      -3.395  -2.400  -0.779  1.00  0.00           H  
HETATM   41  H24 UNL     1      -1.881  -2.520   0.119  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3    7   21
CONECT    3    4   22   23
CONECT    4    5   24   25
CONECT    5    6    9   14
CONECT    6    7   26   27
CONECT    7    8    8
CONECT    9   10   11   28
CONECT   10   29   30   31
CONECT   11   12   32   33
CONECT   12   13   13   14
CONECT   14   15   34
CONECT   15   16   17   35
CONECT   16   36   37   38
CONECT   17   39   40   41
END

HMDB0031348
     RDKit          3D
Epiacorone
 41 42  0  0  0  0  0  0  0  0999 V2000
    4.0070   -0.0754   -0.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7400   -0.9174   -0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1707   -0.6704    1.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6883   -0.6759    1.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0078   -0.0731    0.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3920   -0.8583   -0.9702 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8520   -0.6914   -1.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2839   -0.3692   -2.2201 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5317    1.3403    0.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2473    1.9488   -1.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573    2.0731    1.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6810    1.4953    0.7283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7023    2.1528    0.6435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4444    0.0406    0.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4293   -0.4731   -0.4596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8168   -0.2058    0.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3570   -1.9541   -0.7051 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5090    0.0047    0.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7220   -0.5500   -0.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7901    0.9363   -0.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1102   -1.9833   -0.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5557   -1.4582    2.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5548    0.2883    1.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3375   -0.1140    2.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2877   -1.7084    1.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1503   -0.5782   -1.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2729   -1.9673   -0.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5929    1.4262    0.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1536    2.9936   -1.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5073    1.4235   -1.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1551    2.1038   -1.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2823    3.1463    0.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0430    1.8737    2.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7078   -0.4336    1.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4276    0.0537   -1.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4918   -1.0551   -0.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7838   -0.0886    1.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2679    0.7140   -0.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9131   -2.1941   -1.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3953   -2.4001   -0.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8814   -2.5199    0.1191 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
  7  8  2  0
  5  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
  7  2  1  0
 14  5  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  6 26  1  0
  6 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 10 31  1  0
 11 32  1  0
 11 33  1  0
 14 34  1  0
 15 35  1  0
 16 36  1  0
 16 37  1  0
 16 38  1  0
 17 39  1  0
 17 40  1  0
 17 41  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₅H₂₄O₂

Average Molecular Weight

236.3499

Monoisotopic Molecular Weight

236.177630012

IUPAC Name

4,8-dimethyl-1-(propan-2-yl)spiro[4.5]decane-2,7-dione

Traditional Name

1-isopropyl-4,8-dimethylspiro[4.5]decane-2,7-dione

CAS Registry Number

Not Available

SMILES

CC(C)C1C(=O)CC(C)C11CCC(C)C(=O)C1

InChI Identifier

InChI=1S/C15H24O2/c1-9(2)14-12(16)7-11(4)15(14)6-5-10(3)13(17)8-15/h9-11,14H,5-8H2,1-4H3

InChI Key

AGUISGUERLMHFF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Cyclic ketones

Alternative Parents

Substituents

Cyclic ketone
Organic oxide
Hydrocarbon derivative
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0031348)
Cytoplasm (HMDB: HMDB0031348)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031348)

Source

Exogenous

Food

Food (HMDB: HMDB0031348)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Vegetable

Root vegetable

Root vegetables (FooDB: FOOD00873)

Endogenous

Plant

Plant (HMDB: HMDB0031348)

Not Available

Nutrient (HMDB: HMDB0031348)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.13 g/L	ALOGPS
logP	2.4	ALOGPS
logP	3.43	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Basic)	-7.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	34.14 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	68.16 m³·mol⁻¹	ChemAxon
Polarizability	27.36 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
DarkChem	[M+H]+	156.262	31661259
DarkChem	[M-H]-	155.398	31661259
DeepCCS	[M-2H]-	195.904	30932474
DeepCCS	[M+Na]+	171.469	30932474
AllCCS	[M+H]+	155.3	32859911
AllCCS	[M+H-H2O]+	151.6	32859911
AllCCS	[M+NH4]+	158.7	32859911
AllCCS	[M+Na]+	159.7	32859911
AllCCS	[M-H]-	163.8	32859911
AllCCS	[M+Na-2H]-	164.3	32859911
AllCCS	[M+HCOO]-	165.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Epiacorone	CC(C)C1C(=O)CC(C)C11CCC(C)C(=O)C1	2345.9	Standard polar	33892256
Epiacorone	CC(C)C1C(=O)CC(C)C11CCC(C)C(=O)C1	1711.7	Standard non polar	33892256
Epiacorone	CC(C)C1C(=O)CC(C)C11CCC(C)C(=O)C1	1815.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Epiacorone,1TMS,isomer #1	CC(C)C1=C(O[Si](C)(C)C)CC(C)C12CCC(C)C(=O)C2	1960.5	Semi standard non polar	33892256
Epiacorone,1TMS,isomer #1	CC(C)C1=C(O[Si](C)(C)C)CC(C)C12CCC(C)C(=O)C2	1890.2	Standard non polar	33892256
Epiacorone,1TMS,isomer #2	CC1=C(O[Si](C)(C)C)CC2(CC1)C(C)CC(=O)C2C(C)C	1991.4	Semi standard non polar	33892256
Epiacorone,1TMS,isomer #2	CC1=C(O[Si](C)(C)C)CC2(CC1)C(C)CC(=O)C2C(C)C	1951.4	Standard non polar	33892256
Epiacorone,1TMS,isomer #3	CC1CCC2(CC1=O)C(C)C=C(O[Si](C)(C)C)C2C(C)C	1936.7	Semi standard non polar	33892256
Epiacorone,1TMS,isomer #3	CC1CCC2(CC1=O)C(C)C=C(O[Si](C)(C)C)C2C(C)C	1877.3	Standard non polar	33892256
Epiacorone,1TMS,isomer #4	CC1CCC2(C=C1O[Si](C)(C)C)C(C)CC(=O)C2C(C)C	1917.7	Semi standard non polar	33892256
Epiacorone,1TMS,isomer #4	CC1CCC2(C=C1O[Si](C)(C)C)C(C)CC(=O)C2C(C)C	1880.9	Standard non polar	33892256
Epiacorone,2TMS,isomer #1	CC1=C(O[Si](C)(C)C)CC2(CC1)C(C(C)C)=C(O[Si](C)(C)C)CC2C	2023.5	Semi standard non polar	33892256
Epiacorone,2TMS,isomer #1	CC1=C(O[Si](C)(C)C)CC2(CC1)C(C(C)C)=C(O[Si](C)(C)C)CC2C	2035.4	Standard non polar	33892256
Epiacorone,2TMS,isomer #2	CC(C)C1=C(O[Si](C)(C)C)CC(C)C12C=C(O[Si](C)(C)C)C(C)CC2	1988.4	Semi standard non polar	33892256
Epiacorone,2TMS,isomer #2	CC(C)C1=C(O[Si](C)(C)C)CC(C)C12C=C(O[Si](C)(C)C)C(C)CC2	1977.5	Standard non polar	33892256
Epiacorone,2TMS,isomer #3	CC1=C(O[Si](C)(C)C)CC2(CC1)C(C)C=C(O[Si](C)(C)C)C2C(C)C	2023.3	Semi standard non polar	33892256
Epiacorone,2TMS,isomer #3	CC1=C(O[Si](C)(C)C)CC2(CC1)C(C)C=C(O[Si](C)(C)C)C2C(C)C	2044.1	Standard non polar	33892256
Epiacorone,2TMS,isomer #4	CC1CCC2(C=C1O[Si](C)(C)C)C(C)C=C(O[Si](C)(C)C)C2C(C)C	1948.0	Semi standard non polar	33892256
Epiacorone,2TMS,isomer #4	CC1CCC2(C=C1O[Si](C)(C)C)C(C)C=C(O[Si](C)(C)C)C2C(C)C	1955.0	Standard non polar	33892256
Epiacorone,1TBDMS,isomer #1	CC(C)C1=C(O[Si](C)(C)C(C)(C)C)CC(C)C12CCC(C)C(=O)C2	2201.5	Semi standard non polar	33892256
Epiacorone,1TBDMS,isomer #1	CC(C)C1=C(O[Si](C)(C)C(C)(C)C)CC(C)C12CCC(C)C(=O)C2	2136.5	Standard non polar	33892256
Epiacorone,1TBDMS,isomer #2	CC1=C(O[Si](C)(C)C(C)(C)C)CC2(CC1)C(C)CC(=O)C2C(C)C	2240.6	Semi standard non polar	33892256
Epiacorone,1TBDMS,isomer #2	CC1=C(O[Si](C)(C)C(C)(C)C)CC2(CC1)C(C)CC(=O)C2C(C)C	2180.2	Standard non polar	33892256
Epiacorone,1TBDMS,isomer #3	CC1CCC2(CC1=O)C(C)C=C(O[Si](C)(C)C(C)(C)C)C2C(C)C	2191.9	Semi standard non polar	33892256
Epiacorone,1TBDMS,isomer #3	CC1CCC2(CC1=O)C(C)C=C(O[Si](C)(C)C(C)(C)C)C2C(C)C	2074.5	Standard non polar	33892256
Epiacorone,1TBDMS,isomer #4	CC1CCC2(C=C1O[Si](C)(C)C(C)(C)C)C(C)CC(=O)C2C(C)C	2169.2	Semi standard non polar	33892256
Epiacorone,1TBDMS,isomer #4	CC1CCC2(C=C1O[Si](C)(C)C(C)(C)C)C(C)CC(=O)C2C(C)C	2091.5	Standard non polar	33892256
Epiacorone,2TBDMS,isomer #1	CC1=C(O[Si](C)(C)C(C)(C)C)CC2(CC1)C(C(C)C)=C(O[Si](C)(C)C(C)(C)C)CC2C	2486.9	Semi standard non polar	33892256
Epiacorone,2TBDMS,isomer #1	CC1=C(O[Si](C)(C)C(C)(C)C)CC2(CC1)C(C(C)C)=C(O[Si](C)(C)C(C)(C)C)CC2C	2437.0	Standard non polar	33892256
Epiacorone,2TBDMS,isomer #2	CC(C)C1=C(O[Si](C)(C)C(C)(C)C)CC(C)C12C=C(O[Si](C)(C)C(C)(C)C)C(C)CC2	2449.6	Semi standard non polar	33892256
Epiacorone,2TBDMS,isomer #2	CC(C)C1=C(O[Si](C)(C)C(C)(C)C)CC(C)C12C=C(O[Si](C)(C)C(C)(C)C)C(C)CC2	2353.5	Standard non polar	33892256
Epiacorone,2TBDMS,isomer #3	CC1=C(O[Si](C)(C)C(C)(C)C)CC2(CC1)C(C)C=C(O[Si](C)(C)C(C)(C)C)C2C(C)C	2493.6	Semi standard non polar	33892256
Epiacorone,2TBDMS,isomer #3	CC1=C(O[Si](C)(C)C(C)(C)C)CC2(CC1)C(C)C=C(O[Si](C)(C)C(C)(C)C)C2C(C)C	2384.6	Standard non polar	33892256
Epiacorone,2TBDMS,isomer #4	CC1CCC2(C=C1O[Si](C)(C)C(C)(C)C)C(C)C=C(O[Si](C)(C)C(C)(C)C)C2C(C)C	2424.9	Semi standard non polar	33892256
Epiacorone,2TBDMS,isomer #4	CC1CCC2(C=C1O[Si](C)(C)C(C)(C)C)C(C)C=C(O[Si](C)(C)C(C)(C)C)C2C(C)C	2308.6	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Epiacorone GC-MS (Non-derivatized) - 70eV, Positive	splash10-014l-4910000000-bb292cf7859c1c2fab5e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epiacorone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epiacorone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epiacorone 10V, Positive-QTOF	splash10-000i-0290000000-b455140c95bc25a9f870	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epiacorone 20V, Positive-QTOF	splash10-0kts-4930000000-83c0be4ae6b7c00d2de7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epiacorone 40V, Positive-QTOF	splash10-0a4i-9200000000-cdc692e2a4d4d9da7ae6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epiacorone 10V, Negative-QTOF	splash10-000i-0090000000-b6493678dd61af6577d5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epiacorone 20V, Negative-QTOF	splash10-000i-0290000000-80ccf2d6eae255ef57f2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epiacorone 40V, Negative-QTOF	splash10-066u-9750000000-36589173f3f4fbb14c19	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epiacorone 10V, Negative-QTOF	splash10-000i-0090000000-c0031dc201eac6b6350a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epiacorone 20V, Negative-QTOF	splash10-000i-0290000000-ab9bae301abde97a7732	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epiacorone 40V, Negative-QTOF	splash10-002f-0900000000-8fa8b1dea1a1648e12cf	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epiacorone 10V, Positive-QTOF	splash10-00kr-0390000000-d2494aaf761f5c850413	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epiacorone 20V, Positive-QTOF	splash10-0gdr-1940000000-dca118423afe2beec2a8	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epiacorone 40V, Positive-QTOF	splash10-0006-9300000000-4d032ab7d33807194b31	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB003412

KNApSAcK ID

Not Available

Chemspider ID

89360

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

98934

PDB ID

Not Available

ChEBI ID

173702

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Epiacorone (HMDB0031348)

MOL for HMDB0031348 (Epiacorone)

3D MOL for HMDB0031348 (Epiacorone)

3D SDF for HMDB0031348 (Epiacorone)

3D-SDF for HMDB0031348 (Epiacorone)

PDB for HMDB0031348 (Epiacorone)

3D PDB for HMDB0031348 (Epiacorone)

SMILES for HMDB0031348 (Epiacorone)

INCHI for HMDB0031348 (Epiacorone)

Structure for HMDB0031348 (Epiacorone)

3D Structure for HMDB0031348 (Epiacorone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra