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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:31:56 UTC

Update Date

2022-03-07 02:52:14 UTC

HMDB ID

HMDB0029669

Secondary Accession Numbers

HMDB29669

Metabolite Identification

Common Name

Eremopetasinorone A

Description

Eremopetasinorone A 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. Based on a literature review very few articles have been published on Eremopetasinorone A.

Structure

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

HMDB0029669
     RDKit          3D
Eremopetasinorone A
 33 34  0  0  0  0  0  0  0  0999 V2000
    4.1874    0.0548   -0.9167 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2031    0.7861   -0.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6042    1.8013    0.5346 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8259    0.3248    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8821    0.9092    0.7168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3868    0.2036    0.5906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5562   -0.8054    1.6991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -0.5109   -0.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1701   -1.6186   -0.7956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5654   -0.9953   -0.8748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7220    0.1566    0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8150    0.3769    0.5023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5957    1.0460    0.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9199    1.9339    1.5588 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2421   -0.8783   -0.6967 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2551    0.4644   -1.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9618   -1.0414   -0.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1864    0.1331   -0.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0522    1.7920    1.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1381   -1.6407    1.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6007   -1.1067    1.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1667   -0.3371    2.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4017    0.1894   -1.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0360   -2.1742   -1.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1820   -2.2849    0.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6435   -0.5821   -1.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3580   -1.7659   -0.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4196    1.7097   -0.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4553    1.4167    2.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9704    2.3108    1.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4714    2.8396    1.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6516   -0.9100   -1.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4377   -1.7977   -0.1216 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  2  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
 11 12  2  0
 11 13  1  0
 13 14  1  0
  8 15  1  0
 15  4  1  0
 13  6  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  5 19  1  0
  7 20  1  0
  7 21  1  0
  7 22  1  0
  8 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 13 28  1  0
 14 29  1  0
 14 30  1  0
 14 31  1  0
 15 32  1  0
 15 33  1  0
M  END


  Mrv0541 02241208382D          

 15 16  0  0  0  0            999 V2000
   -1.9115    0.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9115   -0.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1972   -0.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4843   -0.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4843    0.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1972    1.2241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3000   -0.2677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7830    0.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3000    1.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6087    0.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0216    1.1153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3244   -0.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4843   -0.8387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4105   -1.2241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3244   -0.7287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 15  2  0  0  0  0
  3  4  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029669

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1C(=O)CCC2CC(=CC12C)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H18O2/c1-8-12(15)5-4-11-6-10(9(2)14)7-13(8,11)3/h7-8,11H,4-6H2,1-3H3

> <INCHI_KEY>
JJZRURWGJILXRH-UHFFFAOYSA-N

> <FORMULA>
C13H18O2

> <MOLECULAR_WEIGHT>
206.2808

> <EXACT_MASS>
206.13067982

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
23.222014821519963

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-acetyl-3a,4-dimethyl-3a,4,5,6,7,7a-hexahydro-1H-inden-5-one

> <ALOGPS_LOGP>
2.41

> <JCHEM_LOGP>
2.2888663546666668

> <ALOGPS_LOGS>
-2.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.532186433926192

> <JCHEM_PKA_STRONGEST_BASIC>
-4.962116449683153

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
59.859899999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.47e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-acetyl-3a,4-dimethyl-4,6,7,7a-tetrahydro-1H-inden-5-one

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0029669
     RDKit          3D
Eremopetasinorone A
 33 34  0  0  0  0  0  0  0  0999 V2000
    4.1874    0.0548   -0.9167 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2031    0.7861   -0.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6042    1.8013    0.5346 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8259    0.3248    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8821    0.9092    0.7168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3868    0.2036    0.5906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5562   -0.8054    1.6991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -0.5109   -0.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1701   -1.6186   -0.7956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5654   -0.9953   -0.8748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7220    0.1566    0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8150    0.3769    0.5023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5957    1.0460    0.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9199    1.9339    1.5588 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2421   -0.8783   -0.6967 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2551    0.4644   -1.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9618   -1.0414   -0.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1864    0.1331   -0.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0522    1.7920    1.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1381   -1.6407    1.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6007   -1.1067    1.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1667   -0.3371    2.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4017    0.1894   -1.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0360   -2.1742   -1.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1820   -2.2849    0.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6435   -0.5821   -1.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3580   -1.7659   -0.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4196    1.7097   -0.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4553    1.4167    2.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9704    2.3108    1.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4714    2.8396    1.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6516   -0.9100   -1.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4377   -1.7977   -0.1216 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  2  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
 11 12  2  0
 11 13  1  0
 13 14  1  0
  8 15  1  0
 15  4  1  0
 13  6  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  5 19  1  0
  7 20  1  0
  7 21  1  0
  7 22  1  0
  8 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 13 28  1  0
 14 29  1  0
 14 30  1  0
 14 31  1  0
 15 32  1  0
 15 33  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      -3.568   1.517   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.568  -0.024   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.235  -0.795   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.904  -0.024   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.904   1.517   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.235   2.285   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.560  -0.500   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.462   0.746   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.560   1.987   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.003   0.746   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.774   2.082   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.339  -0.024   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.904  -1.566   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.633  -2.285   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -4.339  -1.360   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   15                                                  
CONECT    3    2    4   14                                                  
CONECT    4    3    5    7   13                                             
CONECT    5    4    6    9                                                  
CONECT    6    1    5                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    5    8                                                       
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    4                                                            
CONECT   14    3                                                            
CONECT   15    2                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END

COMPND    HMDB0029669
HETATM    1  C1  UNL     1       4.187   0.055  -0.917  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.203   0.786  -0.083  1.00  0.00           C  
HETATM    3  O1  UNL     1       3.604   1.801   0.535  1.00  0.00           O  
HETATM    4  C3  UNL     1       1.826   0.325   0.002  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.882   0.909   0.717  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.387   0.204   0.591  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.556  -0.805   1.699  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.191  -0.511  -0.758  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.170  -1.619  -0.796  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.565  -0.995  -0.875  1.00  0.00           C  
HETATM   11  C10 UNL     1      -2.722   0.157   0.036  1.00  0.00           C  
HETATM   12  O2  UNL     1      -3.815   0.377   0.502  1.00  0.00           O  
HETATM   13  C11 UNL     1      -1.596   1.046   0.395  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.920   1.934   1.559  1.00  0.00           C  
HETATM   15  C13 UNL     1       1.242  -0.878  -0.697  1.00  0.00           C  
HETATM   16  H1  UNL     1       4.255   0.464  -1.945  1.00  0.00           H  
HETATM   17  H2  UNL     1       3.962  -1.041  -0.941  1.00  0.00           H  
HETATM   18  H3  UNL     1       5.186   0.133  -0.428  1.00  0.00           H  
HETATM   19  H4  UNL     1       1.052   1.792   1.308  1.00  0.00           H  
HETATM   20  H5  UNL     1       0.138  -1.641   1.487  1.00  0.00           H  
HETATM   21  H6  UNL     1      -1.601  -1.107   1.817  1.00  0.00           H  
HETATM   22  H7  UNL     1      -0.167  -0.337   2.648  1.00  0.00           H  
HETATM   23  H8  UNL     1      -0.402   0.189  -1.580  1.00  0.00           H  
HETATM   24  H9  UNL     1      -1.036  -2.174  -1.758  1.00  0.00           H  
HETATM   25  H10 UNL     1      -1.182  -2.285   0.072  1.00  0.00           H  
HETATM   26  H11 UNL     1      -2.643  -0.582  -1.922  1.00  0.00           H  
HETATM   27  H12 UNL     1      -3.358  -1.766  -0.709  1.00  0.00           H  
HETATM   28  H13 UNL     1      -1.420   1.710  -0.485  1.00  0.00           H  
HETATM   29  H14 UNL     1      -2.455   1.417   2.377  1.00  0.00           H  
HETATM   30  H15 UNL     1      -0.970   2.311   1.993  1.00  0.00           H  
HETATM   31  H16 UNL     1      -2.471   2.840   1.210  1.00  0.00           H  
HETATM   32  H17 UNL     1       1.652  -0.910  -1.723  1.00  0.00           H  
HETATM   33  H18 UNL     1       1.438  -1.798  -0.122  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3    3    4
CONECT    4    5    5   15
CONECT    5    6   19
CONECT    6    7    8   13
CONECT    7   20   21   22
CONECT    8    9   15   23
CONECT    9   10   24   25
CONECT   10   11   26   27
CONECT   11   12   12   13
CONECT   13   14   28
CONECT   14   29   30   31
CONECT   15   32   33
END

HMDB0029669
     RDKit          3D
Eremopetasinorone A
 33 34  0  0  0  0  0  0  0  0999 V2000
    4.1874    0.0548   -0.9167 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2031    0.7861   -0.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6042    1.8013    0.5346 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8259    0.3248    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8821    0.9092    0.7168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3868    0.2036    0.5906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5562   -0.8054    1.6991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -0.5109   -0.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1701   -1.6186   -0.7956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5654   -0.9953   -0.8748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7220    0.1566    0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8150    0.3769    0.5023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5957    1.0460    0.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9199    1.9339    1.5588 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2421   -0.8783   -0.6967 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2551    0.4644   -1.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9618   -1.0414   -0.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1864    0.1331   -0.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0522    1.7920    1.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1381   -1.6407    1.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6007   -1.1067    1.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1667   -0.3371    2.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4017    0.1894   -1.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0360   -2.1742   -1.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1820   -2.2849    0.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6435   -0.5821   -1.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3580   -1.7659   -0.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4196    1.7097   -0.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4553    1.4167    2.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9704    2.3108    1.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4714    2.8396    1.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6516   -0.9100   -1.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4377   -1.7977   -0.1216 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  2  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
 11 12  2  0
 11 13  1  0
 13 14  1  0
  8 15  1  0
 15  4  1  0
 13  6  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  5 19  1  0
  7 20  1  0
  7 21  1  0
  7 22  1  0
  8 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 13 28  1  0
 14 29  1  0
 14 30  1  0
 14 31  1  0
 15 32  1  0
 15 33  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₃H₁₈O₂

Average Molecular Weight

206.2808

Monoisotopic Molecular Weight

206.13067982

IUPAC Name

2-acetyl-3a,4-dimethyl-3a,4,5,6,7,7a-hexahydro-1H-inden-5-one

Traditional Name

2-acetyl-3a,4-dimethyl-4,6,7,7a-tetrahydro-1H-inden-5-one

CAS Registry Number

182127-76-0

SMILES

CC1C(=O)CCC2CC(=CC12C)C(C)=O

InChI Identifier

InChI=1S/C13H18O2/c1-8-12(15)5-4-11-6-10(9(2)14)7-13(8,11)3/h7-8,11H,4-6H2,1-3H3

InChI Key

JJZRURWGJILXRH-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: HMDB0029669)
Cytoplasm (HMDB: HMDB0029669)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029669)

Source

Endogenous

Endogenous (HMDB: HMDB0029669)

Plant

Plant (HMDB: HMDB0029669)

Exogenous

Food

Food (HMDB: HMDB0029669)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

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	911.1 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.45 g/L	ALOGPS
logP	2.41	ALOGPS
logP	2.29	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	19.53	ChemAxon
pKa (Strongest Basic)	-5	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	59.86 m³·mol⁻¹	ChemAxon
Polarizability	23.22 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]+	147.786	31661259
DarkChem	[M-H]-	144.024	31661259
DeepCCS	[M-2H]-	181.046	30932474
DeepCCS	[M+Na]+	156.259	30932474
AllCCS	[M+H]+	146.6	32859911
AllCCS	[M+H-H2O]+	142.6	32859911
AllCCS	[M+NH4]+	150.3	32859911
AllCCS	[M+Na]+	151.4	32859911
AllCCS	[M-H]-	153.0	32859911
AllCCS	[M+Na-2H]-	153.5	32859911
AllCCS	[M+HCOO]-	154.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Eremopetasinorone A	CC1C(=O)CCC2CC(=CC12C)C(C)=O	2492.6	Standard polar	33892256
Eremopetasinorone A	CC1C(=O)CCC2CC(=CC12C)C(C)=O	1589.7	Standard non polar	33892256
Eremopetasinorone A	CC1C(=O)CCC2CC(=CC12C)C(C)=O	1712.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Eremopetasinorone A,1TMS,isomer #1	CC(=O)C1=CC2(C)C(C)=C(O[Si](C)(C)C)CCC2C1	1886.3	Semi standard non polar	33892256
Eremopetasinorone A,1TMS,isomer #1	CC(=O)C1=CC2(C)C(C)=C(O[Si](C)(C)C)CCC2C1	1678.4	Standard non polar	33892256
Eremopetasinorone A,1TMS,isomer #2	CC(=O)C1=CC2(C)C(CC=C(O[Si](C)(C)C)C2C)C1	1887.5	Semi standard non polar	33892256
Eremopetasinorone A,1TMS,isomer #2	CC(=O)C1=CC2(C)C(CC=C(O[Si](C)(C)C)C2C)C1	1605.2	Standard non polar	33892256
Eremopetasinorone A,1TMS,isomer #3	C=C(O[Si](C)(C)C)C1=CC2(C)C(CCC(=O)C2C)C1	1836.7	Semi standard non polar	33892256
Eremopetasinorone A,1TMS,isomer #3	C=C(O[Si](C)(C)C)C1=CC2(C)C(CCC(=O)C2C)C1	1734.1	Standard non polar	33892256
Eremopetasinorone A,2TMS,isomer #1	C=C(O[Si](C)(C)C)C1=CC2(C)C(C)=C(O[Si](C)(C)C)CCC2C1	1896.9	Semi standard non polar	33892256
Eremopetasinorone A,2TMS,isomer #1	C=C(O[Si](C)(C)C)C1=CC2(C)C(C)=C(O[Si](C)(C)C)CCC2C1	1849.9	Standard non polar	33892256
Eremopetasinorone A,2TMS,isomer #2	C=C(O[Si](C)(C)C)C1=CC2(C)C(CC=C(O[Si](C)(C)C)C2C)C1	1907.5	Semi standard non polar	33892256
Eremopetasinorone A,2TMS,isomer #2	C=C(O[Si](C)(C)C)C1=CC2(C)C(CC=C(O[Si](C)(C)C)C2C)C1	1771.8	Standard non polar	33892256
Eremopetasinorone A,1TBDMS,isomer #1	CC(=O)C1=CC2(C)C(C)=C(O[Si](C)(C)C(C)(C)C)CCC2C1	2120.9	Semi standard non polar	33892256
Eremopetasinorone A,1TBDMS,isomer #1	CC(=O)C1=CC2(C)C(C)=C(O[Si](C)(C)C(C)(C)C)CCC2C1	1903.4	Standard non polar	33892256
Eremopetasinorone A,1TBDMS,isomer #2	CC(=O)C1=CC2(C)C(CC=C(O[Si](C)(C)C(C)(C)C)C2C)C1	2138.2	Semi standard non polar	33892256
Eremopetasinorone A,1TBDMS,isomer #2	CC(=O)C1=CC2(C)C(CC=C(O[Si](C)(C)C(C)(C)C)C2C)C1	1776.4	Standard non polar	33892256
Eremopetasinorone A,1TBDMS,isomer #3	C=C(O[Si](C)(C)C(C)(C)C)C1=CC2(C)C(CCC(=O)C2C)C1	2079.6	Semi standard non polar	33892256
Eremopetasinorone A,1TBDMS,isomer #3	C=C(O[Si](C)(C)C(C)(C)C)C1=CC2(C)C(CCC(=O)C2C)C1	1950.9	Standard non polar	33892256
Eremopetasinorone A,2TBDMS,isomer #1	C=C(O[Si](C)(C)C(C)(C)C)C1=CC2(C)C(C)=C(O[Si](C)(C)C(C)(C)C)CCC2C1	2349.4	Semi standard non polar	33892256
Eremopetasinorone A,2TBDMS,isomer #1	C=C(O[Si](C)(C)C(C)(C)C)C1=CC2(C)C(C)=C(O[Si](C)(C)C(C)(C)C)CCC2C1	2240.3	Standard non polar	33892256
Eremopetasinorone A,2TBDMS,isomer #2	C=C(O[Si](C)(C)C(C)(C)C)C1=CC2(C)C(CC=C(O[Si](C)(C)C(C)(C)C)C2C)C1	2391.5	Semi standard non polar	33892256
Eremopetasinorone A,2TBDMS,isomer #2	C=C(O[Si](C)(C)C(C)(C)C)C1=CC2(C)C(CC=C(O[Si](C)(C)C(C)(C)C)C2C)C1	2077.1	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Eremopetasinorone A GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f9i-1900000000-aad1bf559e48b0bde8d1	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Eremopetasinorone A GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Eremopetasinorone A 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 - Eremopetasinorone A 10V, Positive-QTOF	splash10-0a4i-0790000000-e5597fd7351b9b7d3dfd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eremopetasinorone A 20V, Positive-QTOF	splash10-0a4s-1920000000-b273112f94ab3004065b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eremopetasinorone A 40V, Positive-QTOF	splash10-0udi-9500000000-1ed55cd1fa81a85ae43b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eremopetasinorone A 10V, Negative-QTOF	splash10-0a4i-0190000000-99a01b195267948bc040	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eremopetasinorone A 20V, Negative-QTOF	splash10-0bt9-0980000000-5437f138b35302609c60	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eremopetasinorone A 40V, Negative-QTOF	splash10-01pa-3900000000-25ee914ff0393ffcebe4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eremopetasinorone A 10V, Negative-QTOF	splash10-0bt9-0790000000-96a6c0482e54487ae5d0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eremopetasinorone A 20V, Negative-QTOF	splash10-0bt9-1960000000-3ac4c820e75f03041307	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eremopetasinorone A 40V, Negative-QTOF	splash10-052k-1910000000-14049fe54d9d1f57d427	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eremopetasinorone A 10V, Positive-QTOF	splash10-0a4i-0690000000-6333eb71dd6cfe5c135a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eremopetasinorone A 20V, Positive-QTOF	splash10-0079-0910000000-945aba779940c659c26b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eremopetasinorone A 40V, Positive-QTOF	splash10-00kf-9800000000-e85350c1916542b5e7bf	2021-09-23	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

FDB000853

KNApSAcK ID

Not Available

Chemspider ID

35013077

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85167039

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1810831

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 Eremopetasinorone A (HMDB0029669)

MOL for HMDB0029669 (Eremopetasinorone A)

3D MOL for HMDB0029669 (Eremopetasinorone A)

3D SDF for HMDB0029669 (Eremopetasinorone A)

3D-SDF for HMDB0029669 (Eremopetasinorone A)

PDB for HMDB0029669 (Eremopetasinorone A)

3D PDB for HMDB0029669 (Eremopetasinorone A)

SMILES for HMDB0029669 (Eremopetasinorone A)

INCHI for HMDB0029669 (Eremopetasinorone A)

Structure for HMDB0029669 (Eremopetasinorone A)

3D Structure for HMDB0029669 (Eremopetasinorone A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra