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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

HMDB0029668

Secondary Accession Numbers

HMDB29668

Metabolite Identification

Common Name

Eremopetasinorol

Description

Eremopetasinorol belongs to the class of organic compounds known as cyclic alcohols and derivatives. These are organic compounds containing an aliphatic ring substituted with at least one hydroxyl group. Based on a literature review a significant number of articles have been published on Eremopetasinorol.

Structure

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

HMDB0029668
     RDKit          3D
Eremopetasinorol
 35 36  0  0  0  0  0  0  0  0999 V2000
    3.9904   -1.2040    1.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3697    0.1140    0.9238 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9880    1.1742    1.1529 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9875    0.2484    0.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1885   -0.7445    0.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1165   -0.3021   -0.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4503   -1.1762   -1.6215 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1952    1.1245   -0.8431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9591    2.0502   -0.6548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2952    1.3527   -0.7768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4578    0.2642    0.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0637    0.7817    1.4081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1587   -0.3656    0.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4085   -1.8273    0.9566 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2955    1.5191    0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5410   -1.9231    0.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7015   -1.5617    2.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0653   -1.1963    0.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4370   -1.8104    0.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1773   -0.8024   -2.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5193   -1.2136   -1.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0299   -2.1977   -1.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6060    1.1293   -1.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8977    2.5018    0.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9192    2.8191   -1.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0725    2.1451   -0.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4585    0.9943   -1.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1231   -0.5094   -0.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0496    0.7838    1.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7608    0.1658    1.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5504   -2.2865    1.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6957   -2.3531    0.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3174   -1.8454    1.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9640    2.2949   -0.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7970    1.8560    1.0439 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  1  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
 11 28  1  0
 12 29  1  0
 13 30  1  0
 14 31  1  0
 14 32  1  0
 14 33  1  0
 15 34  1  0
 15 35  1  0
M  END

  Mrv0541 05061304502D          

 15 16  0  0  0  0            999 V2000
    1.3556    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5549    2.7559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    2.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  8  1  1  0  0  0  0
  9  2  1  0  0  0  0
 10  6  1  0  0  0  0
 10  7  2  0  0  0  0
 10  9  1  0  0  0  0
 11  4  1  0  0  0  0
 11  6  1  0  0  0  0
 12  5  1  0  0  0  0
 12  8  1  0  0  0  0
 13  3  1  0  0  0  0
 13  7  1  0  0  0  0
 13  8  1  0  0  0  0
 13 11  1  0  0  0  0
 14  9  2  0  0  0  0
 15 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029668

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H20O2/c1-8-12(15)5-4-11-6-10(9(2)14)7-13(8,11)3/h7-8,11-12,15H,4-6H2,1-3H3

> <INCHI_KEY>
GBUDXEBRIWMUIF-UHFFFAOYSA-N

> <FORMULA>
C13H20O2

> <MOLECULAR_WEIGHT>
208.2967

> <EXACT_MASS>
208.146329884

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
24.088205018501974

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(5-hydroxy-3a,4-dimethyl-3a,4,5,6,7,7a-hexahydro-1H-inden-2-yl)ethan-1-one

> <ALOGPS_LOGP>
1.79

> <JCHEM_LOGP>
1.903352101

> <ALOGPS_LOGS>
-2.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.67974999507759

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.30114088388175

> <JCHEM_PKA_STRONGEST_BASIC>
-0.91743864916394

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
60.7851

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.31e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(5-hydroxy-3a,4-dimethyl-1,4,5,6,7,7a-hexahydroinden-2-yl)ethanone

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0029668
     RDKit          3D
Eremopetasinorol
 35 36  0  0  0  0  0  0  0  0999 V2000
    3.9904   -1.2040    1.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3697    0.1140    0.9238 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9880    1.1742    1.1529 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9875    0.2484    0.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1885   -0.7445    0.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1165   -0.3021   -0.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4503   -1.1762   -1.6215 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1952    1.1245   -0.8431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9591    2.0502   -0.6548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2952    1.3527   -0.7768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4578    0.2642    0.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0637    0.7817    1.4081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1587   -0.3656    0.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4085   -1.8273    0.9566 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2955    1.5191    0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5410   -1.9231    0.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7015   -1.5617    2.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0653   -1.1963    0.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4370   -1.8104    0.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1773   -0.8024   -2.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5193   -1.2136   -1.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0299   -2.1977   -1.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6060    1.1293   -1.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8977    2.5018    0.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9192    2.8191   -1.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0725    2.1451   -0.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4585    0.9943   -1.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1231   -0.5094   -0.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0496    0.7838    1.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7608    0.1658    1.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5504   -2.2865    1.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6957   -2.3531    0.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3174   -1.8454    1.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9640    2.2949   -0.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7970    1.8560    1.0439 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  1  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
 11 28  1  0
 12 29  1  0
 13 30  1  0
 14 31  1  0
 14 32  1  0
 14 33  1  0
 15 34  1  0
 15 35  1  0
M  END

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       2.530   5.923   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.483   1.509   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.036   5.144   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.530   1.303   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.268   1.597   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.268   4.089   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.713   2.843   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.864   3.613   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -3.483   4.176   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       5.198   4.383   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2    9                                                            
CONECT    3   13                                                            
CONECT    4    5   11                                                       
CONECT    5    4   12                                                       
CONECT    6   10   11                                                       
CONECT    7   10   13                                                       
CONECT    8    1   12   13                                                  
CONECT    9    2   10   14                                                  
CONECT   10    6    7    9                                                  
CONECT   11    4    6   13                                                  
CONECT   12    5    8   15                                                  
CONECT   13    3    7    8   11                                             
CONECT   14    9                                                            
CONECT   15   12                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END

COMPND    HMDB0029668
HETATM    1  C1  UNL     1       3.990  -1.204   1.180  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.370   0.114   0.924  1.00  0.00           C  
HETATM    3  O1  UNL     1       3.988   1.174   1.153  1.00  0.00           O  
HETATM    4  C3  UNL     1       1.987   0.248   0.384  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.188  -0.744   0.084  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.117  -0.302  -0.430  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.450  -1.176  -1.622  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.195   1.125  -0.843  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.959   2.050  -0.655  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.295   1.353  -0.777  1.00  0.00           C  
HETATM   11  C10 UNL     1      -2.458   0.264   0.257  1.00  0.00           C  
HETATM   12  O2  UNL     1      -3.064   0.782   1.408  1.00  0.00           O  
HETATM   13  C11 UNL     1      -1.159  -0.366   0.648  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.409  -1.827   0.957  1.00  0.00           C  
HETATM   15  C13 UNL     1       1.296   1.519   0.110  1.00  0.00           C  
HETATM   16  H1  UNL     1       3.541  -1.923   0.436  1.00  0.00           H  
HETATM   17  H2  UNL     1       3.702  -1.562   2.186  1.00  0.00           H  
HETATM   18  H3  UNL     1       5.065  -1.196   0.987  1.00  0.00           H  
HETATM   19  H4  UNL     1       1.437  -1.810   0.193  1.00  0.00           H  
HETATM   20  H5  UNL     1       0.177  -0.802  -2.469  1.00  0.00           H  
HETATM   21  H6  UNL     1      -1.519  -1.214  -1.851  1.00  0.00           H  
HETATM   22  H7  UNL     1      -0.030  -2.198  -1.397  1.00  0.00           H  
HETATM   23  H8  UNL     1       0.606   1.129  -1.882  1.00  0.00           H  
HETATM   24  H9  UNL     1      -0.898   2.502   0.355  1.00  0.00           H  
HETATM   25  H10 UNL     1      -0.919   2.819  -1.455  1.00  0.00           H  
HETATM   26  H11 UNL     1      -3.073   2.145  -0.601  1.00  0.00           H  
HETATM   27  H12 UNL     1      -2.459   0.994  -1.814  1.00  0.00           H  
HETATM   28  H13 UNL     1      -3.123  -0.509  -0.161  1.00  0.00           H  
HETATM   29  H14 UNL     1      -4.050   0.784   1.352  1.00  0.00           H  
HETATM   30  H15 UNL     1      -0.761   0.166   1.530  1.00  0.00           H  
HETATM   31  H16 UNL     1      -0.550  -2.286   1.484  1.00  0.00           H  
HETATM   32  H17 UNL     1      -1.696  -2.353   0.037  1.00  0.00           H  
HETATM   33  H18 UNL     1      -2.317  -1.845   1.627  1.00  0.00           H  
HETATM   34  H19 UNL     1       1.964   2.295  -0.312  1.00  0.00           H  
HETATM   35  H20 UNL     1       0.797   1.856   1.044  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   13   28
CONECT   12   29
CONECT   13   14   30
CONECT   14   31   32   33
CONECT   15   34   35
END

HMDB0029668
     RDKit          3D
Eremopetasinorol
 35 36  0  0  0  0  0  0  0  0999 V2000
    3.9904   -1.2040    1.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3697    0.1140    0.9238 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9880    1.1742    1.1529 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9875    0.2484    0.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1885   -0.7445    0.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1165   -0.3021   -0.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4503   -1.1762   -1.6215 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1952    1.1245   -0.8431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9591    2.0502   -0.6548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2952    1.3527   -0.7768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4578    0.2642    0.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0637    0.7817    1.4081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1587   -0.3656    0.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4085   -1.8273    0.9566 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2955    1.5191    0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5410   -1.9231    0.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7015   -1.5617    2.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0653   -1.1963    0.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4370   -1.8104    0.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1773   -0.8024   -2.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5193   -1.2136   -1.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0299   -2.1977   -1.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6060    1.1293   -1.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8977    2.5018    0.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9192    2.8191   -1.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0725    2.1451   -0.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4585    0.9943   -1.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1231   -0.5094   -0.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0496    0.7838    1.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7608    0.1658    1.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5504   -2.2865    1.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6957   -2.3531    0.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3174   -1.8454    1.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9640    2.2949   -0.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7970    1.8560    1.0439 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  1  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
 11 28  1  0
 12 29  1  0
 13 30  1  0
 14 31  1  0
 14 32  1  0
 14 33  1  0
 15 34  1  0
 15 35  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₃H₂₀O₂

Average Molecular Weight

208.2967

Monoisotopic Molecular Weight

208.146329884

IUPAC Name

1-(5-hydroxy-3a,4-dimethyl-3a,4,5,6,7,7a-hexahydro-1H-inden-2-yl)ethan-1-one

Traditional Name

1-(5-hydroxy-3a,4-dimethyl-1,4,5,6,7,7a-hexahydroinden-2-yl)ethanone

CAS Registry Number

182127-77-1

SMILES

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

InChI Identifier

InChI=1S/C13H20O2/c1-8-12(15)5-4-11-6-10(9(2)14)7-13(8,11)3/h7-8,11-12,15H,4-6H2,1-3H3

InChI Key

GBUDXEBRIWMUIF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic alcohols and derivatives. These are organic compounds containing an aliphatic ring substituted with at least one hydroxyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Cyclic alcohols and derivatives

Alternative Parents

Substituents

Cyclic alcohol
Secondary alcohol
Ketone
Organic oxide
Hydrocarbon derivative
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0029668)
Cytoplasm (HMDB: HMDB0029668)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029668)

Source

Endogenous

Endogenous (HMDB: HMDB0029668)

Plant

Plant (HMDB: HMDB0029668)

Exogenous

Food

Food (HMDB: HMDB0029668)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Exogenous (HMDB: HMDB0029668)

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	2063 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	0.63 g/L	ALOGPS
logP	1.79	ALOGPS
logP	1.9	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	19.3	ChemAxon
pKa (Strongest Basic)	-0.92	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	60.79 m³·mol⁻¹	ChemAxon
Polarizability	24.09 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]+	148.539	31661259
DarkChem	[M-H]-	145.492	31661259
DeepCCS	[M-2H]-	181.435	30932474
DeepCCS	[M+Na]+	156.999	30932474
AllCCS	[M+H]+	148.6	32859911
AllCCS	[M+H-H2O]+	144.6	32859911
AllCCS	[M+NH4]+	152.2	32859911
AllCCS	[M+Na]+	153.3	32859911
AllCCS	[M-H]-	154.0	32859911
AllCCS	[M+Na-2H]-	154.6	32859911
AllCCS	[M+HCOO]-	155.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Eremopetasinorol	CC1C(O)CCC2CC(=CC12C)C(C)=O	2694.6	Standard polar	33892256
Eremopetasinorol	CC1C(O)CCC2CC(=CC12C)C(C)=O	1638.1	Standard non polar	33892256
Eremopetasinorol	CC1C(O)CCC2CC(=CC12C)C(C)=O	1738.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Eremopetasinorol,1TMS,isomer #1	CC(=O)C1=CC2(C)C(CCC(O[Si](C)(C)C)C2C)C1	1862.9	Semi standard non polar	33892256
Eremopetasinorol,1TMS,isomer #2	C=C(O[Si](C)(C)C)C1=CC2(C)C(CCC(O)C2C)C1	1853.7	Semi standard non polar	33892256
Eremopetasinorol,2TMS,isomer #1	C=C(O[Si](C)(C)C)C1=CC2(C)C(CCC(O[Si](C)(C)C)C2C)C1	1898.9	Semi standard non polar	33892256
Eremopetasinorol,2TMS,isomer #1	C=C(O[Si](C)(C)C)C1=CC2(C)C(CCC(O[Si](C)(C)C)C2C)C1	1806.0	Standard non polar	33892256
Eremopetasinorol,1TBDMS,isomer #1	CC(=O)C1=CC2(C)C(CCC(O[Si](C)(C)C(C)(C)C)C2C)C1	2114.1	Semi standard non polar	33892256
Eremopetasinorol,1TBDMS,isomer #2	C=C(O[Si](C)(C)C(C)(C)C)C1=CC2(C)C(CCC(O)C2C)C1	2107.2	Semi standard non polar	33892256
Eremopetasinorol,2TBDMS,isomer #1	C=C(O[Si](C)(C)C(C)(C)C)C1=CC2(C)C(CCC(O[Si](C)(C)C(C)(C)C)C2C)C1	2364.6	Semi standard non polar	33892256
Eremopetasinorol,2TBDMS,isomer #1	C=C(O[Si](C)(C)C(C)(C)C)C1=CC2(C)C(CCC(O[Si](C)(C)C(C)(C)C)C2C)C1	2232.2	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Eremopetasinorol GC-MS (Non-derivatized) - 70eV, Positive	splash10-002s-1900000000-0a02ef256707d2e2b545	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Eremopetasinorol GC-MS (1 TMS) - 70eV, Positive	splash10-0g4l-1490000000-f2a33e9405c32d7242c3	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Eremopetasinorol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Eremopetasinorol 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 - Eremopetasinorol 10V, Positive-QTOF	splash10-052f-0940000000-43ca894fbff3e59ba680	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eremopetasinorol 20V, Positive-QTOF	splash10-052f-0910000000-9179026e26f96f8081cc	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eremopetasinorol 40V, Positive-QTOF	splash10-0gi0-8900000000-b6c35b8260e799ffc5b4	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eremopetasinorol 10V, Negative-QTOF	splash10-0a4i-0290000000-3843942af428073d3a6d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eremopetasinorol 20V, Negative-QTOF	splash10-0aor-0950000000-673d41f6f938e51169b7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eremopetasinorol 40V, Negative-QTOF	splash10-00kb-0900000000-3e16960e4c691c78ce68	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eremopetasinorol 10V, Negative-QTOF	splash10-0a4i-0190000000-37bc037267c1b68a5867	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eremopetasinorol 20V, Negative-QTOF	splash10-0a4i-0690000000-61e16188020292cf0600	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eremopetasinorol 40V, Negative-QTOF	splash10-0a4j-0930000000-b8bdd94eafc689128237	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eremopetasinorol 10V, Positive-QTOF	splash10-0a4l-0960000000-b7665201db969d9b0d78	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eremopetasinorol 20V, Positive-QTOF	splash10-059f-0910000000-040abeade2612708cb18	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eremopetasinorol 40V, Positive-QTOF	splash10-0q2c-7900000000-b458939dbf651c0e8afc	2021-09-24	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

FDB000851

KNApSAcK ID

Not Available

Chemspider ID

35013076

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131750892

PDB ID

Not Available

ChEBI ID

168343

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1810821

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 Eremopetasinorol (HMDB0029668)

MOL for HMDB0029668 (Eremopetasinorol)

3D MOL for HMDB0029668 (Eremopetasinorol)

3D SDF for HMDB0029668 (Eremopetasinorol)

3D-SDF for HMDB0029668 (Eremopetasinorol)

PDB for HMDB0029668 (Eremopetasinorol)

3D PDB for HMDB0029668 (Eremopetasinorol)

SMILES for HMDB0029668 (Eremopetasinorol)

INCHI for HMDB0029668 (Eremopetasinorol)

Structure for HMDB0029668 (Eremopetasinorol)

3D Structure for HMDB0029668 (Eremopetasinorol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra