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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:32:25 UTC

Update Date

2022-03-07 02:56:06 UTC

HMDB ID

HMDB0039171

Secondary Accession Numbers

HMDB39171

Metabolite Identification

Common Name

9alpha-(3-Methylbutanoyloxy)-4S-hydroxy-10(14)-oplopen-3-one

Description

9alpha-(3-Methylbutanoyloxy)-4S-hydroxy-10(14)-oplopen-3-one belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review a small amount of articles have been published on 9alpha-(3-Methylbutanoyloxy)-4S-hydroxy-10(14)-oplopen-3-one.

Structure

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

HMDB0039171
     RDKit          3D
9alpha-(3-Methylbutanoyloxy)-4S-hydroxy-10(14)-oplopen-3-one
 56 57  0  0  0  0  0  0  0  0999 V2000
   -0.6047    2.6939    1.8158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6285    1.8234    0.8461 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4000    0.7702    0.6299 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5646    0.9624    1.3418 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8095    1.0764    0.7824 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8913    0.9995   -0.4745 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0366    1.2819    1.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7766   -0.0570    1.6957 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0217    0.1824    2.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0940   -0.5851    0.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3327   -0.4895    0.9733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5785   -0.7243    0.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4881   -1.4726    1.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8299   -1.8257    0.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2834    0.8026   -3.1248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4016    0.5598   -1.9088 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1745   -1.7344   -2.9386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8771    0.1174   -4.1292 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061310542D          

 24 25  0  0  0  0            999 V2000
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0039171

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CC(=O)OC1CC(C(C)C)C2C(CC(=O)C2C(C)O)C1=C

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O4/c1-10(2)7-18(23)24-17-9-14(11(3)4)20-15(12(17)5)8-16(22)19(20)13(6)21/h10-11,13-15,17,19-21H,5,7-9H2,1-4,6H3

> <INCHI_KEY>
RJNJFKDVPIFVPQ-UHFFFAOYSA-N

> <FORMULA>
C20H32O4

> <MOLECULAR_WEIGHT>
336.4657

> <EXACT_MASS>
336.230059512

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
38.31369299461492

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(1-hydroxyethyl)-4-methylidene-2-oxo-7-(propan-2-yl)-octahydro-1H-inden-5-yl 3-methylbutanoate

> <ALOGPS_LOGP>
2.50

> <JCHEM_LOGP>
3.322283460666666

> <ALOGPS_LOGS>
-3.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.726111155628878

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.089769393572663

> <JCHEM_PKA_STRONGEST_BASIC>
-2.759105149407482

> <JCHEM_POLAR_SURFACE_AREA>
63.599999999999994

> <JCHEM_REFRACTIVITY>
93.37919999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.89e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(1-hydroxyethyl)-7-isopropyl-4-methylidene-2-oxo-hexahydro-1H-inden-5-yl 3-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039171
     RDKit          3D
9alpha-(3-Methylbutanoyloxy)-4S-hydroxy-10(14)-oplopen-3-one
 56 57  0  0  0  0  0  0  0  0999 V2000
   -0.6047    2.6939    1.8158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6285    1.8234    0.8461 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4000    0.7702    0.6299 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5646    0.9624    1.3418 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8095    1.0764    0.7824 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8913    0.9995   -0.4745 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0366    1.2819    1.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4161    0.9453   -4.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
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 21 22  1  0
 22 23  1  0
 22 24  1  0
 17  2  1  0
 21 16  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 14 43  1  0
 15 44  1  0
 15 45  1  0
 15 46  1  0
 16 47  1  0
 17 48  1  0
 18 49  1  0
 18 50  1  0
 21 51  1  0
 22 52  1  0
 23 53  1  0
 23 54  1  0
 23 55  1  0
 24 56  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      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668   5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   7.700   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.682   8.785   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.988   9.206   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.001   5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.652   7.640   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001   5.390   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667   7.700   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.519   9.367   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334   5.390   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.145   7.960   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       7.128   6.176   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       5.289  10.701   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   10                                                            
CONECT    3   11                                                            
CONECT    4   11                                                            
CONECT    5   12                                                            
CONECT    6   13                                                            
CONECT    7   10   18                                                       
CONECT    8   15   16                                                       
CONECT    9   14   17                                                       
CONECT   10    1    2    7                                                  
CONECT   11    3    4   14                                                  
CONECT   12    5   15   17                                                  
CONECT   13    6   19   21                                                  
CONECT   14    9   11   20                                                  
CONECT   15    8   12   20                                                  
CONECT   16    8   19   22                                                  
CONECT   17    9   12   24                                                  
CONECT   18    7   23   24                                                  
CONECT   19   13   16   20                                                  
CONECT   20   14   15   19                                                  
CONECT   21   13                                                            
CONECT   22   16                                                            
CONECT   23   18                                                            
CONECT   24   17   18                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

COMPND    HMDB0039171
HETATM    1  C1  UNL     1      -0.605   2.694   1.816  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.629   1.823   0.846  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.400   0.770   0.630  1.00  0.00           C  
HETATM    4  O1  UNL     1       1.565   0.962   1.342  1.00  0.00           O  
HETATM    5  C4  UNL     1       2.809   1.076   0.782  1.00  0.00           C  
HETATM    6  O2  UNL     1       2.891   0.999  -0.475  1.00  0.00           O  
HETATM    7  C5  UNL     1       4.037   1.282   1.580  1.00  0.00           C  
HETATM    8  C6  UNL     1       4.777  -0.057   1.696  1.00  0.00           C  
HETATM    9  C7  UNL     1       6.022   0.182   2.511  1.00  0.00           C  
HETATM   10  C8  UNL     1       5.094  -0.585   0.314  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.333  -0.489   0.973  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.579  -0.724   0.162  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.488  -1.473   1.170  1.00  0.00           C  
HETATM   14  C12 UNL     1      -3.830  -1.826   0.603  1.00  0.00           C  
HETATM   15  C13 UNL     1      -1.855  -2.829   1.513  1.00  0.00           C  
HETATM   16  C14 UNL     1      -2.237   0.419  -0.459  1.00  0.00           C  
HETATM   17  C15 UNL     1      -1.692   1.804  -0.143  1.00  0.00           C  
HETATM   18  C16 UNL     1      -1.041   2.338  -1.433  1.00  0.00           C  
HETATM   19  C17 UNL     1      -1.082   1.159  -2.319  1.00  0.00           C  
HETATM   20  O3  UNL     1      -0.283   0.803  -3.125  1.00  0.00           O  
HETATM   21  C18 UNL     1      -2.402   0.560  -1.909  1.00  0.00           C  
HETATM   22  C19 UNL     1      -2.916  -0.431  -2.814  1.00  0.00           C  
HETATM   23  C20 UNL     1      -2.175  -1.734  -2.939  1.00  0.00           C  
HETATM   24  O4  UNL     1      -2.877   0.117  -4.129  1.00  0.00           O  
HETATM   25  H1  UNL     1       0.239   2.646   2.527  1.00  0.00           H  
HETATM   26  H2  UNL     1      -1.387   3.424   1.901  1.00  0.00           H  
HETATM   27  H3  UNL     1       0.666   0.727  -0.451  1.00  0.00           H  
HETATM   28  H4  UNL     1       3.837   1.708   2.573  1.00  0.00           H  
HETATM   29  H5  UNL     1       4.737   1.971   1.029  1.00  0.00           H  
HETATM   30  H6  UNL     1       4.119  -0.786   2.234  1.00  0.00           H  
HETATM   31  H7  UNL     1       5.791   0.975   3.238  1.00  0.00           H  
HETATM   32  H8  UNL     1       6.825   0.495   1.793  1.00  0.00           H  
HETATM   33  H9  UNL     1       6.340  -0.716   3.086  1.00  0.00           H  
HETATM   34  H10 UNL     1       6.118  -1.027   0.367  1.00  0.00           H  
HETATM   35  H11 UNL     1       5.121   0.236  -0.429  1.00  0.00           H  
HETATM   36  H12 UNL     1       4.392  -1.372  -0.003  1.00  0.00           H  
HETATM   37  H13 UNL     1      -0.677  -0.330   2.043  1.00  0.00           H  
HETATM   38  H14 UNL     1       0.371  -1.342   0.917  1.00  0.00           H  
HETATM   39  H15 UNL     1      -1.277  -1.538  -0.569  1.00  0.00           H  
HETATM   40  H16 UNL     1      -2.523  -0.890   2.097  1.00  0.00           H  
HETATM   41  H17 UNL     1      -4.579  -1.230   1.214  1.00  0.00           H  
HETATM   42  H18 UNL     1      -4.142  -2.876   0.778  1.00  0.00           H  
HETATM   43  H19 UNL     1      -3.965  -1.635  -0.456  1.00  0.00           H  
HETATM   44  H20 UNL     1      -2.623  -3.352   2.122  1.00  0.00           H  
HETATM   45  H21 UNL     1      -0.963  -2.739   2.123  1.00  0.00           H  
HETATM   46  H22 UNL     1      -1.733  -3.439   0.589  1.00  0.00           H  
HETATM   47  H23 UNL     1      -3.326   0.396  -0.046  1.00  0.00           H  
HETATM   48  H24 UNL     1      -2.539   2.459   0.124  1.00  0.00           H  
HETATM   49  H25 UNL     1      -1.758   3.082  -1.890  1.00  0.00           H  
HETATM   50  H26 UNL     1      -0.053   2.760  -1.274  1.00  0.00           H  
HETATM   51  H27 UNL     1      -3.093   1.481  -2.006  1.00  0.00           H  
HETATM   52  H28 UNL     1      -4.012  -0.586  -2.664  1.00  0.00           H  
HETATM   53  H29 UNL     1      -1.086  -1.624  -2.882  1.00  0.00           H  
HETATM   54  H30 UNL     1      -2.349  -2.205  -3.950  1.00  0.00           H  
HETATM   55  H31 UNL     1      -2.627  -2.459  -2.239  1.00  0.00           H  
HETATM   56  H32 UNL     1      -3.416   0.945  -4.061  1.00  0.00           H  
CONECT    1    2    2   25   26
CONECT    2    3   17
CONECT    3    4   11   27
CONECT    4    5
CONECT    5    6    6    7
CONECT    7    8   28   29
CONECT    8    9   10   30
CONECT    9   31   32   33
CONECT   10   34   35   36
CONECT   11   12   37   38
CONECT   12   13   16   39
CONECT   13   14   15   40
CONECT   14   41   42   43
CONECT   15   44   45   46
CONECT   16   17   21   47
CONECT   17   18   48
CONECT   18   19   49   50
CONECT   19   20   20   21
CONECT   21   22   51
CONECT   22   23   24   52
CONECT   23   53   54   55
CONECT   24   56
END

HMDB0039171
     RDKit          3D
9alpha-(3-Methylbutanoyloxy)-4S-hydroxy-10(14)-oplopen-3-one
 56 57  0  0  0  0  0  0  0  0999 V2000
   -0.6047    2.6939    1.8158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6285    1.8234    0.8461 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4000    0.7702    0.6299 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5646    0.9624    1.3418 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8095    1.0764    0.7824 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8913    0.9995   -0.4745 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0366    1.2819    1.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7766   -0.0570    1.6957 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0217    0.1824    2.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0940   -0.5851    0.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3327   -0.4895    0.9733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5785   -0.7243    0.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4881   -1.4726    1.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8299   -1.8257    0.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8555   -2.8287    1.5129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2370    0.4186   -0.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6925    1.8037   -0.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0408    2.3379   -1.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0817    1.1591   -2.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2834    0.8026   -3.1248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4016    0.5598   -1.9088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9160   -0.4312   -2.8136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1745   -1.7344   -2.9386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8771    0.1174   -4.1292 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2391    2.6457    2.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3872    3.4236    1.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6655    0.7274   -0.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8373    1.7078    2.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7370    1.9715    1.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1193   -0.7863    2.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7913    0.9752    3.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8249    0.4954    1.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3402   -0.7158    3.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1178   -1.0267    0.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1211    0.2364   -0.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3917   -1.3722   -0.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6774   -0.3305    2.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3711   -1.3422    0.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2772   -1.5378   -0.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5230   -0.8896    2.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5791   -1.2297    1.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1418   -2.8765    0.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9651   -1.6352   -0.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6226   -3.3524    2.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9631   -2.7390    2.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7329   -3.4393    0.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3261    0.3961   -0.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5391    2.4592    0.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7580    3.0818   -1.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0529    2.7598   -1.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0934    1.4813   -2.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0117   -0.5864   -2.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0861   -1.6242   -2.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3486   -2.2045   -3.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6269   -2.4589   -2.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4161    0.9453   -4.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  3 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 12 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 17  2  1  0
 21 16  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 14 43  1  0
 15 44  1  0
 15 45  1  0
 15 46  1  0
 16 47  1  0
 17 48  1  0
 18 49  1  0
 18 50  1  0
 21 51  1  0
 22 52  1  0
 23 53  1  0
 23 54  1  0
 23 55  1  0
 24 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
9a-(3-Methylbutanoyloxy)-4S-hydroxy-10(14)-oplopen-3-one	Generator
9Α-(3-methylbutanoyloxy)-4S-hydroxy-10(14)-oplopen-3-one	Generator
1-(1-Hydroxyethyl)-4-methylidene-2-oxo-7-(propan-2-yl)-octahydro-1H-inden-5-yl 3-methylbutanoic acid	Generator

Chemical Formula

C₂₀H₃₂O₄

Average Molecular Weight

336.4657

Monoisotopic Molecular Weight

336.230059512

IUPAC Name

1-(1-hydroxyethyl)-4-methylidene-2-oxo-7-(propan-2-yl)-octahydro-1H-inden-5-yl 3-methylbutanoate

Traditional Name

1-(1-hydroxyethyl)-7-isopropyl-4-methylidene-2-oxo-hexahydro-1H-inden-5-yl 3-methylbutanoate

CAS Registry Number

348113-04-2

SMILES

CC(C)CC(=O)OC1CC(C(C)C)C2C(CC(=O)C2C(C)O)C1=C

InChI Identifier

InChI=1S/C20H32O4/c1-10(2)7-18(23)24-17-9-14(11(3)4)20-15(12(17)5)8-16(22)19(20)13(6)21/h10-11,13-15,17,19-21H,5,7-9H2,1-4,6H3

InChI Key

RJNJFKDVPIFVPQ-UHFFFAOYSA-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
Oplopane sesquiterpenoid
Fatty acid ester
Fatty acyl
Carboxylic acid ester
Ketone
Secondary alcohol
Cyclic ketone
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organooxygen compound
Organic oxygen compound
Alcohol
Carbonyl group
Organic oxide
Hydrocarbon derivative
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0039171)

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039171)

Source

Endogenous

Endogenous (HMDB: HMDB0039171)

Plant

Plant (HMDB: HMDB0039171)

Animal

Animal (HMDB: HMDB0039171)

Exogenous

Food

Food (HMDB: HMDB0039171)

Tea

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0039171)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0039171)

Cellular process

Cell signaling (HMDB: HMDB0039171)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0039171)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0039171)

Nutrient

Nutrient (HMDB: HMDB0039171)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0039171)

Emulsifier (HMDB: HMDB0039171)

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	0.059 g/L	ALOGPS
logP	2.5	ALOGPS
logP	3.32	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	15.09	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.6 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	93.38 m³·mol⁻¹	ChemAxon
Polarizability	38.31 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	180.076	31661259
DarkChem	[M-H]-	177.649	31661259
DeepCCS	[M+H]+	191.389	30932474
DeepCCS	[M-H]-	189.031	30932474
DeepCCS	[M-2H]-	222.119	30932474
DeepCCS	[M+Na]+	197.655	30932474
AllCCS	[M+H]+	182.8	32859911
AllCCS	[M+H-H2O]+	180.3	32859911
AllCCS	[M+NH4]+	185.2	32859911
AllCCS	[M+Na]+	185.9	32859911
AllCCS	[M-H]-	184.5	32859911
AllCCS	[M+Na-2H]-	185.3	32859911
AllCCS	[M+HCOO]-	186.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
9alpha-(3-Methylbutanoyloxy)-4S-hydroxy-10(14)-oplopen-3-one	CC(C)CC(=O)OC1CC(C(C)C)C2C(CC(=O)C2C(C)O)C1=C	2863.6	Standard polar	33892256
9alpha-(3-Methylbutanoyloxy)-4S-hydroxy-10(14)-oplopen-3-one	CC(C)CC(=O)OC1CC(C(C)C)C2C(CC(=O)C2C(C)O)C1=C	2067.7	Standard non polar	33892256
9alpha-(3-Methylbutanoyloxy)-4S-hydroxy-10(14)-oplopen-3-one	CC(C)CC(=O)OC1CC(C(C)C)C2C(CC(=O)C2C(C)O)C1=C	2252.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
9alpha-(3-Methylbutanoyloxy)-4S-hydroxy-10(14)-oplopen-3-one,1TMS,isomer #1	C=C1C(OC(=O)CC(C)C)CC(C(C)C)C2C1CC(=O)C2C(C)O[Si](C)(C)C	2273.1	Semi standard non polar	33892256
9alpha-(3-Methylbutanoyloxy)-4S-hydroxy-10(14)-oplopen-3-one,1TMS,isomer #2	C=C1C(OC(=O)CC(C)C)CC(C(C)C)C2C(C(C)O)=C(O[Si](C)(C)C)CC12	2348.8	Semi standard non polar	33892256
9alpha-(3-Methylbutanoyloxy)-4S-hydroxy-10(14)-oplopen-3-one,1TMS,isomer #3	C=C1C(OC(=O)CC(C)C)CC(C(C)C)C2C1C=C(O[Si](C)(C)C)C2C(C)O	2299.5	Semi standard non polar	33892256
9alpha-(3-Methylbutanoyloxy)-4S-hydroxy-10(14)-oplopen-3-one,2TMS,isomer #1	C=C1C(OC(=O)CC(C)C)CC(C(C)C)C2C(C(C)O[Si](C)(C)C)=C(O[Si](C)(C)C)CC12	2371.2	Semi standard non polar	33892256
9alpha-(3-Methylbutanoyloxy)-4S-hydroxy-10(14)-oplopen-3-one,2TMS,isomer #1	C=C1C(OC(=O)CC(C)C)CC(C(C)C)C2C(C(C)O[Si](C)(C)C)=C(O[Si](C)(C)C)CC12	2451.8	Standard non polar	33892256
9alpha-(3-Methylbutanoyloxy)-4S-hydroxy-10(14)-oplopen-3-one,2TMS,isomer #2	C=C1C(OC(=O)CC(C)C)CC(C(C)C)C2C1C=C(O[Si](C)(C)C)C2C(C)O[Si](C)(C)C	2340.0	Semi standard non polar	33892256
9alpha-(3-Methylbutanoyloxy)-4S-hydroxy-10(14)-oplopen-3-one,2TMS,isomer #2	C=C1C(OC(=O)CC(C)C)CC(C(C)C)C2C1C=C(O[Si](C)(C)C)C2C(C)O[Si](C)(C)C	2409.9	Standard non polar	33892256
9alpha-(3-Methylbutanoyloxy)-4S-hydroxy-10(14)-oplopen-3-one,1TBDMS,isomer #1	C=C1C(OC(=O)CC(C)C)CC(C(C)C)C2C1CC(=O)C2C(C)O[Si](C)(C)C(C)(C)C	2506.6	Semi standard non polar	33892256
9alpha-(3-Methylbutanoyloxy)-4S-hydroxy-10(14)-oplopen-3-one,1TBDMS,isomer #2	C=C1C(OC(=O)CC(C)C)CC(C(C)C)C2C(C(C)O)=C(O[Si](C)(C)C(C)(C)C)CC12	2561.7	Semi standard non polar	33892256
9alpha-(3-Methylbutanoyloxy)-4S-hydroxy-10(14)-oplopen-3-one,1TBDMS,isomer #3	C=C1C(OC(=O)CC(C)C)CC(C(C)C)C2C1C=C(O[Si](C)(C)C(C)(C)C)C2C(C)O	2519.3	Semi standard non polar	33892256
9alpha-(3-Methylbutanoyloxy)-4S-hydroxy-10(14)-oplopen-3-one,2TBDMS,isomer #1	C=C1C(OC(=O)CC(C)C)CC(C(C)C)C2C(C(C)O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)CC12	2807.9	Semi standard non polar	33892256
9alpha-(3-Methylbutanoyloxy)-4S-hydroxy-10(14)-oplopen-3-one,2TBDMS,isomer #1	C=C1C(OC(=O)CC(C)C)CC(C(C)C)C2C(C(C)O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)CC12	2856.3	Standard non polar	33892256
9alpha-(3-Methylbutanoyloxy)-4S-hydroxy-10(14)-oplopen-3-one,2TBDMS,isomer #2	C=C1C(OC(=O)CC(C)C)CC(C(C)C)C2C1C=C(O[Si](C)(C)C(C)(C)C)C2C(C)O[Si](C)(C)C(C)(C)C	2782.5	Semi standard non polar	33892256
9alpha-(3-Methylbutanoyloxy)-4S-hydroxy-10(14)-oplopen-3-one,2TBDMS,isomer #2	C=C1C(OC(=O)CC(C)C)CC(C(C)C)C2C1C=C(O[Si](C)(C)C(C)(C)C)C2C(C)O[Si](C)(C)C(C)(C)C	2754.5	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 9alpha-(3-Methylbutanoyloxy)-4S-hydroxy-10(14)-oplopen-3-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-000j-5291000000-ffad144c7798110941d6	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 9alpha-(3-Methylbutanoyloxy)-4S-hydroxy-10(14)-oplopen-3-one GC-MS (1 TMS) - 70eV, Positive	splash10-0aor-9154000000-06c85939f3ad761806d0	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 9alpha-(3-Methylbutanoyloxy)-4S-hydroxy-10(14)-oplopen-3-one 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 - 9alpha-(3-Methylbutanoyloxy)-4S-hydroxy-10(14)-oplopen-3-one 10V, Positive-QTOF	splash10-00kr-4059000000-6552497639eb4f1b5352	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9alpha-(3-Methylbutanoyloxy)-4S-hydroxy-10(14)-oplopen-3-one 20V, Positive-QTOF	splash10-00ku-9051000000-ac66ae69c377a3174774	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9alpha-(3-Methylbutanoyloxy)-4S-hydroxy-10(14)-oplopen-3-one 40V, Positive-QTOF	splash10-0a4u-9320000000-7d6496076d9811e868ef	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9alpha-(3-Methylbutanoyloxy)-4S-hydroxy-10(14)-oplopen-3-one 10V, Negative-QTOF	splash10-000i-2069000000-c4a6ea82c1ab57afc004	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9alpha-(3-Methylbutanoyloxy)-4S-hydroxy-10(14)-oplopen-3-one 20V, Negative-QTOF	splash10-0zgr-3192000000-232e1b0228c18d988994	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9alpha-(3-Methylbutanoyloxy)-4S-hydroxy-10(14)-oplopen-3-one 40V, Negative-QTOF	splash10-0a4i-7190000000-844c85b1232c4c90896e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9alpha-(3-Methylbutanoyloxy)-4S-hydroxy-10(14)-oplopen-3-one 10V, Negative-QTOF	splash10-052o-0094000000-46de9f2b49439be84027	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9alpha-(3-Methylbutanoyloxy)-4S-hydroxy-10(14)-oplopen-3-one 20V, Negative-QTOF	splash10-0zgs-5493000000-01a3348c745ae1398724	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9alpha-(3-Methylbutanoyloxy)-4S-hydroxy-10(14)-oplopen-3-one 40V, Negative-QTOF	splash10-0170-4291000000-8001699ae21897bb555d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9alpha-(3-Methylbutanoyloxy)-4S-hydroxy-10(14)-oplopen-3-one 10V, Positive-QTOF	splash10-000i-0294000000-2a1b38e9720bc070efdb	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9alpha-(3-Methylbutanoyloxy)-4S-hydroxy-10(14)-oplopen-3-one 20V, Positive-QTOF	splash10-0fri-0592000000-9bde976f058927090d6d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9alpha-(3-Methylbutanoyloxy)-4S-hydroxy-10(14)-oplopen-3-one 40V, Positive-QTOF	splash10-0007-9871000000-1133d6166cad083c0681	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

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

FDB018698

KNApSAcK ID

Not Available

Chemspider ID

35014759

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85233059

PDB ID

Not Available

ChEBI ID

175295

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 9alpha-(3-Methylbutanoyloxy)-4S-hydroxy-10(14)-oplopen-3-one (HMDB0039171)

MOL for HMDB0039171 (9alpha-(3-Methylbutanoyloxy)-4S-hydroxy-10(14)-oplopen-3-one)

3D MOL for HMDB0039171 (9alpha-(3-Methylbutanoyloxy)-4S-hydroxy-10(14)-oplopen-3-one)

3D SDF for HMDB0039171 (9alpha-(3-Methylbutanoyloxy)-4S-hydroxy-10(14)-oplopen-3-one)

3D-SDF for HMDB0039171 (9alpha-(3-Methylbutanoyloxy)-4S-hydroxy-10(14)-oplopen-3-one)

PDB for HMDB0039171 (9alpha-(3-Methylbutanoyloxy)-4S-hydroxy-10(14)-oplopen-3-one)

3D PDB for HMDB0039171 (9alpha-(3-Methylbutanoyloxy)-4S-hydroxy-10(14)-oplopen-3-one)

SMILES for HMDB0039171 (9alpha-(3-Methylbutanoyloxy)-4S-hydroxy-10(14)-oplopen-3-one)

INCHI for HMDB0039171 (9alpha-(3-Methylbutanoyloxy)-4S-hydroxy-10(14)-oplopen-3-one)

Structure for HMDB0039171 (9alpha-(3-Methylbutanoyloxy)-4S-hydroxy-10(14)-oplopen-3-one)

3D Structure for HMDB0039171 (9alpha-(3-Methylbutanoyloxy)-4S-hydroxy-10(14)-oplopen-3-one)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra