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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:52:00 UTC

Update Date

2022-03-07 02:55:01 UTC

HMDB ID

HMDB0036700

Secondary Accession Numbers

HMDB36700

Metabolite Identification

Common Name

ent-7alpha,12beta-Dihydroxy-16-kauren-19,6beta-olide

Description

ent-7alpha,12beta-Dihydroxy-16-kauren-19,6beta-olide, also known as 7beta,12alpha-dihydroxykaurenolide, belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. ent-7alpha,12beta-Dihydroxy-16-kauren-19,6beta-olide is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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

HMDB0036700
     RDKit          3D
ent-7alpha,12beta-Dihydroxy-16-kauren-19,6beta-olide
 52 56  0  0  0  0  0  0  0  0999 V2000
    4.7612   -1.3158    0.6243 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6110   -0.7627    0.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3005   -1.1687    0.9177 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2492   -0.5840   -0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0537   -0.1741   -1.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2970    0.3949   -0.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8856    1.5276    0.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5557    2.6890   -0.0292 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4048    1.8459    0.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5537    0.6004    0.5725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8621    0.8281    0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9902    2.2813   -0.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6307    0.9732    1.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0963    0.7745    1.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2214   -0.6996    0.9347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7397   -0.7747   -0.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9318   -0.3545   -1.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5173   -2.2081   -0.7897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1223   -3.1871   -0.2886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5166   -2.2170   -1.7415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6314   -1.1847   -1.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4910   -0.0511   -0.8054 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3064   -1.7263   -0.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0516   -2.7373   -0.8920 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8674   -2.1472    1.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6696   -0.9321    0.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2817   -2.2644    0.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1482   -0.7943    1.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3874   -1.0460   -1.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5668    0.6044   -1.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0993    0.6257   -1.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1693    1.3511    1.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4248    3.3388    0.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2158    2.2691   -0.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5465   -3.5815   -0.8383 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
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  3  4  1  0
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  6  2  1  0
 22 11  1  0
 10  4  1  0
 22 16  1  0
 23  4  1  0
  1 25  1  0
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 17 46  1  0
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 17 48  1  0
 21 49  1  0
 22 50  1  0
 23 51  1  0
 24 52  1  0
M  END


  Mrv0541 05061309172D          

 24 28  0  0  0  0            999 V2000
   -2.0478    1.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2986    0.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3160    2.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9193    0.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1271    0.5853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1371    1.5725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5531    0.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1256    1.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5083   -0.7542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0480    3.0592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1748    3.5148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7456    3.2732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
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 11 10  1  0  0  0  0
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 13  7  1  0  0  0  0
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 18  2  1  0  0  0  0
 18  5  1  0  0  0  0
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 19  3  1  0  0  0  0
 19  6  1  0  0  0  0
 19 15  1  0  0  0  0
 19 17  1  0  0  0  0
 20  8  1  0  0  0  0
 20  9  1  0  0  0  0
 20 13  1  0  0  0  0
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 21 12  1  0  0  0  0
 22 16  1  0  0  0  0
 23 17  2  0  0  0  0
 24 14  1  0  0  0  0
 24 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036700

> <DATABASE_NAME>
hmdb

> <SMILES>
CC12CCCC3(C)C1C(OC2=O)C(O)C12CC(C(O)CC31)C(=C)C2

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O4/c1-10-8-20-9-11(10)12(21)7-13(20)18(2)5-4-6-19(3)15(18)14(16(20)22)24-17(19)23/h11-16,21-22H,1,4-9H2,2-3H3

> <INCHI_KEY>
OSYJLXUUZYSFTC-UHFFFAOYSA-N

> <FORMULA>
C20H28O4

> <MOLECULAR_WEIGHT>
332.4339

> <EXACT_MASS>
332.198759384

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
36.180731682768304

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,9-dihydroxy-1,13-dimethyl-6-methylidene-11-oxapentacyclo[8.6.1.1⁵,⁸.0²,⁸.0¹³,¹⁷]octadecan-12-one

> <ALOGPS_LOGP>
1.38

> <JCHEM_LOGP>
1.9357761480000004

> <ALOGPS_LOGS>
-2.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.353318038580632

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.699237761072201

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8946584356276549

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
88.26389999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.92e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,9-dihydroxy-1,13-dimethyl-6-methylidene-11-oxapentacyclo[8.6.1.1⁵,⁸.0²,⁸.0¹³,¹⁷]octadecan-12-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036700
     RDKit          3D
ent-7alpha,12beta-Dihydroxy-16-kauren-19,6beta-olide
 52 56  0  0  0  0  0  0  0  0999 V2000
    4.7612   -1.3158    0.6243 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6110   -0.7627    0.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3005   -1.1687    0.9177 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2492   -0.5840   -0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0537   -0.1741   -1.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2970    0.3949   -0.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8856    1.5276    0.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5557    2.6890   -0.0292 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4048    1.8459    0.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5537    0.6004    0.5725 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5166   -2.2170   -1.7415 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5465   -3.5815   -0.8383 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
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 15 16  1  0
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 16 18  1  0
 18 19  2  0
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 23 24  1  0
  6  2  1  0
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 10  4  1  0
 22 16  1  0
 23  4  1  0
  1 25  1  0
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  3 27  1  0
  3 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
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 21 49  1  0
 22 50  1  0
 23 51  1  0
 24 52  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      -3.823   2.918   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.424   0.754   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.190   4.675   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.449   1.460   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.971   1.093   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.856   2.935   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.032   0.383   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.189   3.807   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.665   2.077   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.329   2.662   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.643   1.222   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.510   0.043   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.377   1.934   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.372   4.842   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.329   3.654   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.864   4.533   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.722   5.641   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.890   2.196   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.791   4.093   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.234   3.092   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.949  -1.408   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -0.090   5.710   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       5.926   6.561   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       3.258   6.110   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   18                                                            
CONECT    3   19                                                            
CONECT    4    5    6                                                       
CONECT    5    4   18                                                       
CONECT    6    4   19                                                       
CONECT    7   12   13                                                       
CONECT    8   10   20                                                       
CONECT    9   11   20                                                       
CONECT   10    1    8   11                                                  
CONECT   11    9   10   12                                                  
CONECT   12    7   11   21                                                  
CONECT   13    7   18   20                                                  
CONECT   14   15   16   24                                                  
CONECT   15   14   18   19                                                  
CONECT   16   14   20   22                                                  
CONECT   17   19   23   24                                                  
CONECT   18    2    5   13   15                                             
CONECT   19    3    6   15   17                                             
CONECT   20    8    9   13   16                                             
CONECT   21   12                                                            
CONECT   22   16                                                            
CONECT   23   17                                                            
CONECT   24   14   17                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   56    0
END

COMPND    HMDB0036700
HETATM    1  C1  UNL     1       4.761  -1.316   0.624  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.611  -0.763   0.360  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.300  -1.169   0.918  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.249  -0.584  -0.007  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.054  -0.174  -1.245  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.297   0.395  -0.545  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.886   1.528   0.353  1.00  0.00           C  
HETATM    8  O1  UNL     1       3.556   2.689  -0.029  1.00  0.00           O  
HETATM    9  C8  UNL     1       1.405   1.846   0.280  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.554   0.600   0.572  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.862   0.828   0.171  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.990   2.281  -0.352  1.00  0.00           C  
HETATM   13  C12 UNL     1      -1.631   0.973   1.501  1.00  0.00           C  
HETATM   14  C13 UNL     1      -3.096   0.775   1.347  1.00  0.00           C  
HETATM   15  C14 UNL     1      -3.221  -0.700   0.935  1.00  0.00           C  
HETATM   16  C15 UNL     1      -2.740  -0.775  -0.471  1.00  0.00           C  
HETATM   17  C16 UNL     1      -3.932  -0.354  -1.349  1.00  0.00           C  
HETATM   18  C17 UNL     1      -2.517  -2.208  -0.790  1.00  0.00           C  
HETATM   19  O2  UNL     1      -3.122  -3.187  -0.289  1.00  0.00           O  
HETATM   20  O3  UNL     1      -1.517  -2.217  -1.741  1.00  0.00           O  
HETATM   21  C18 UNL     1      -0.631  -1.185  -1.353  1.00  0.00           C  
HETATM   22  C19 UNL     1      -1.491  -0.051  -0.805  1.00  0.00           C  
HETATM   23  C20 UNL     1       0.306  -1.726  -0.329  1.00  0.00           C  
HETATM   24  O4  UNL     1       1.052  -2.737  -0.892  1.00  0.00           O  
HETATM   25  H1  UNL     1       4.867  -2.147   1.295  1.00  0.00           H  
HETATM   26  H2  UNL     1       5.670  -0.932   0.153  1.00  0.00           H  
HETATM   27  H3  UNL     1       2.282  -2.264   0.960  1.00  0.00           H  
HETATM   28  H4  UNL     1       2.148  -0.794   1.955  1.00  0.00           H  
HETATM   29  H5  UNL     1       2.387  -1.046  -1.826  1.00  0.00           H  
HETATM   30  H6  UNL     1       1.567   0.604  -1.828  1.00  0.00           H  
HETATM   31  H7  UNL     1       4.099   0.626  -1.240  1.00  0.00           H  
HETATM   32  H8  UNL     1       3.169   1.351   1.426  1.00  0.00           H  
HETATM   33  H9  UNL     1       3.425   3.339   0.717  1.00  0.00           H  
HETATM   34  H10 UNL     1       1.239   2.585   1.120  1.00  0.00           H  
HETATM   35  H11 UNL     1       1.216   2.269  -0.706  1.00  0.00           H  
HETATM   36  H12 UNL     1       0.694   0.476   1.694  1.00  0.00           H  
HETATM   37  H13 UNL     1      -0.586   3.010   0.339  1.00  0.00           H  
HETATM   38  H14 UNL     1      -2.110   2.450  -0.353  1.00  0.00           H  
HETATM   39  H15 UNL     1      -0.693   2.358  -1.398  1.00  0.00           H  
HETATM   40  H16 UNL     1      -1.238   0.153   2.140  1.00  0.00           H  
HETATM   41  H17 UNL     1      -1.373   1.915   2.009  1.00  0.00           H  
HETATM   42  H18 UNL     1      -3.586   1.431   0.615  1.00  0.00           H  
HETATM   43  H19 UNL     1      -3.561   0.868   2.329  1.00  0.00           H  
HETATM   44  H20 UNL     1      -2.627  -1.265   1.659  1.00  0.00           H  
HETATM   45  H21 UNL     1      -4.265  -1.011   0.983  1.00  0.00           H  
HETATM   46  H22 UNL     1      -3.769   0.714  -1.587  1.00  0.00           H  
HETATM   47  H23 UNL     1      -3.973  -0.986  -2.267  1.00  0.00           H  
HETATM   48  H24 UNL     1      -4.883  -0.444  -0.808  1.00  0.00           H  
HETATM   49  H25 UNL     1      -0.050  -0.896  -2.238  1.00  0.00           H  
HETATM   50  H26 UNL     1      -1.730   0.521  -1.761  1.00  0.00           H  
HETATM   51  H27 UNL     1      -0.145  -2.072   0.594  1.00  0.00           H  
HETATM   52  H28 UNL     1       0.547  -3.582  -0.838  1.00  0.00           H  
CONECT    1    2    2   25   26
CONECT    2    3    6
CONECT    3    4   27   28
CONECT    4    5   10   23
CONECT    5    6   29   30
CONECT    6    7   31
CONECT    7    8    9   32
CONECT    8   33
CONECT    9   10   34   35
CONECT   10   11   36
CONECT   11   12   13   22
CONECT   12   37   38   39
CONECT   13   14   40   41
CONECT   14   15   42   43
CONECT   15   16   44   45
CONECT   16   17   18   22
CONECT   17   46   47   48
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   23   49
CONECT   22   50
CONECT   23   24   51
CONECT   24   52
END

HMDB0036700
     RDKit          3D
ent-7alpha,12beta-Dihydroxy-16-kauren-19,6beta-olide
 52 56  0  0  0  0  0  0  0  0999 V2000
    4.7612   -1.3158    0.6243 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6110   -0.7627    0.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3005   -1.1687    0.9177 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2492   -0.5840   -0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0537   -0.1741   -1.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2970    0.3949   -0.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8856    1.5276    0.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5557    2.6890   -0.0292 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4048    1.8459    0.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5537    0.6004    0.5725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8621    0.8281    0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9902    2.2813   -0.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6307    0.9732    1.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0963    0.7745    1.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2214   -0.6996    0.9347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7397   -0.7747   -0.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9318   -0.3545   -1.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5173   -2.2081   -0.7897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1223   -3.1871   -0.2886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5166   -2.2170   -1.7415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6314   -1.1847   -1.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4910   -0.0511   -0.8054 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3064   -1.7263   -0.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0516   -2.7373   -0.8920 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8674   -2.1472    1.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6696   -0.9321    0.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2817   -2.2644    0.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1482   -0.7943    1.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3874   -1.0460   -1.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5668    0.6044   -1.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0993    0.6257   -1.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1693    1.3511    1.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4248    3.3388    0.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2390    2.5848    1.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2158    2.2691   -0.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6941    0.4755    1.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5861    3.0096    0.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1101    2.4497   -0.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6929    2.3580   -1.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2382    0.1534    2.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3730    1.9152    2.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5860    1.4311    0.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5606    0.8685    2.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6272   -1.2647    1.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2649   -1.0110    0.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7695    0.7144   -1.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9733   -0.9860   -2.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8833   -0.4435   -0.8081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0495   -0.8961   -2.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7297    0.5209   -1.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1453   -2.0725    0.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5465   -3.5815   -0.8383 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  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
  6  2  1  0
 22 11  1  0
 10  4  1  0
 22 16  1  0
 23  4  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  3 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  7 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 12 37  1  0
 12 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 15 44  1  0
 15 45  1  0
 17 46  1  0
 17 47  1  0
 17 48  1  0
 21 49  1  0
 22 50  1  0
 23 51  1  0
 24 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
ent-7a,12b-Dihydroxy-16-kauren-19,6b-olide	Generator
ent-7Α,12β-dihydroxy-16-kauren-19,6β-olide	Generator
7beta,12alpha-Dihydroxykaurenolide	HMDB

Chemical Formula

C₂₀H₂₈O₄

Average Molecular Weight

332.4339

Monoisotopic Molecular Weight

332.198759384

IUPAC Name

4,9-dihydroxy-1,13-dimethyl-6-methylidene-11-oxapentacyclo[8.6.1.1⁵,⁸.0²,⁸.0¹³,¹⁷]octadecan-12-one

Traditional Name

4,9-dihydroxy-1,13-dimethyl-6-methylidene-11-oxapentacyclo[8.6.1.1⁵,⁸.0²,⁸.0¹³,¹⁷]octadecan-12-one

CAS Registry Number

62107-03-3

SMILES

CC12CCCC3(C)C1C(OC2=O)C(O)C12CC(C(O)CC31)C(=C)C2

InChI Identifier

InChI=1S/C20H28O4/c1-10-8-20-9-11(10)12(21)7-13(20)18(2)5-4-6-19(3)15(18)14(16(20)22)24-17(19)23/h11-16,21-22H,1,4-9H2,2-3H3

InChI Key

OSYJLXUUZYSFTC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Diterpene lactones

Alternative Parents

Substituents

Diterpene lactone
Diterpenoid
Kaurane diterpenoid
Naphthofuran
Gamma butyrolactone
Cyclic alcohol
Tetrahydrofuran
Secondary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0036700)

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036700)

Source

Endogenous

Endogenous (HMDB: HMDB0036700)

Plant

Cucurbitaceae (HMDB: HMDB0036700)
Plant (HMDB: HMDB0036700)

Exogenous

Food

Food (HMDB: HMDB0036700)

Gourd

Japanese pumpkin (FooDB: FOOD00886)

Fruit

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0036700)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0036700)

Nutrient

Nutrient (HMDB: HMDB0036700)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036700)

Emulsifier (HMDB: HMDB0036700)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	197 - 198 °C	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	0.69 g/L	ALOGPS
logP	1.38	ALOGPS
logP	1.94	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	13.7	ChemAxon
pKa (Strongest Basic)	-0.89	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	88.26 m³·mol⁻¹	ChemAxon
Polarizability	36.18 Å³	ChemAxon
Number of Rings	5	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]+	174.433	31661259
DarkChem	[M-H]-	169.688	31661259
DeepCCS	[M-2H]-	211.53	30932474
DeepCCS	[M+Na]+	186.758	30932474
AllCCS	[M+H]+	181.7	32859911
AllCCS	[M+H-H2O]+	178.9	32859911
AllCCS	[M+NH4]+	184.3	32859911
AllCCS	[M+Na]+	185.1	32859911
AllCCS	[M-H]-	186.1	32859911
AllCCS	[M+Na-2H]-	186.0	32859911
AllCCS	[M+HCOO]-	186.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
ent-7alpha,12beta-Dihydroxy-16-kauren-19,6beta-olide	CC12CCCC3(C)C1C(OC2=O)C(O)C12CC(C(O)CC31)C(=C)C2	3054.3	Standard polar	33892256
ent-7alpha,12beta-Dihydroxy-16-kauren-19,6beta-olide	CC12CCCC3(C)C1C(OC2=O)C(O)C12CC(C(O)CC31)C(=C)C2	2769.2	Standard non polar	33892256
ent-7alpha,12beta-Dihydroxy-16-kauren-19,6beta-olide	CC12CCCC3(C)C1C(OC2=O)C(O)C12CC(C(O)CC31)C(=C)C2	2934.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
ent-7alpha,12beta-Dihydroxy-16-kauren-19,6beta-olide,1TMS,isomer #1	C=C1CC23CC1C(O)CC2C1(C)CCCC2(C)C(=O)OC(C21)C3O[Si](C)(C)C	2743.9	Semi standard non polar	33892256
ent-7alpha,12beta-Dihydroxy-16-kauren-19,6beta-olide,1TMS,isomer #2	C=C1CC23CC1C(O[Si](C)(C)C)CC2C1(C)CCCC2(C)C(=O)OC(C21)C3O	2717.9	Semi standard non polar	33892256
ent-7alpha,12beta-Dihydroxy-16-kauren-19,6beta-olide,2TMS,isomer #1	C=C1CC23CC1C(O[Si](C)(C)C)CC2C1(C)CCCC2(C)C(=O)OC(C21)C3O[Si](C)(C)C	2737.9	Semi standard non polar	33892256
ent-7alpha,12beta-Dihydroxy-16-kauren-19,6beta-olide,1TBDMS,isomer #1	C=C1CC23CC1C(O)CC2C1(C)CCCC2(C)C(=O)OC(C21)C3O[Si](C)(C)C(C)(C)C	2992.9	Semi standard non polar	33892256
ent-7alpha,12beta-Dihydroxy-16-kauren-19,6beta-olide,1TBDMS,isomer #2	C=C1CC23CC1C(O[Si](C)(C)C(C)(C)C)CC2C1(C)CCCC2(C)C(=O)OC(C21)C3O	2973.2	Semi standard non polar	33892256
ent-7alpha,12beta-Dihydroxy-16-kauren-19,6beta-olide,2TBDMS,isomer #1	C=C1CC23CC1C(O[Si](C)(C)C(C)(C)C)CC2C1(C)CCCC2(C)C(=O)OC(C21)C3O[Si](C)(C)C(C)(C)C	3211.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - ent-7alpha,12beta-Dihydroxy-16-kauren-19,6beta-olide GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-2934000000-f4cff02475c203189ccc	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - ent-7alpha,12beta-Dihydroxy-16-kauren-19,6beta-olide GC-MS (2 TMS) - 70eV, Positive	splash10-08or-5249800000-d7eb7b1439a66e2bd3c5	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - ent-7alpha,12beta-Dihydroxy-16-kauren-19,6beta-olide 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 - ent-7alpha,12beta-Dihydroxy-16-kauren-19,6beta-olide 10V, Positive-QTOF	splash10-0159-0029000000-cf5023ef6553d1201553	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-7alpha,12beta-Dihydroxy-16-kauren-19,6beta-olide 20V, Positive-QTOF	splash10-014i-0489000000-b084f806245c57bdd8f0	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-7alpha,12beta-Dihydroxy-16-kauren-19,6beta-olide 40V, Positive-QTOF	splash10-00sm-4590000000-c3b2a068ef4613d9e0af	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-7alpha,12beta-Dihydroxy-16-kauren-19,6beta-olide 10V, Negative-QTOF	splash10-001i-0029000000-ed38ad5bc5a6e67b4c60	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-7alpha,12beta-Dihydroxy-16-kauren-19,6beta-olide 20V, Negative-QTOF	splash10-01qi-0069000000-54a61cef6a19cf291ccc	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-7alpha,12beta-Dihydroxy-16-kauren-19,6beta-olide 40V, Negative-QTOF	splash10-0079-0190000000-0a255ac18bcc41d7d586	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-7alpha,12beta-Dihydroxy-16-kauren-19,6beta-olide 10V, Positive-QTOF	splash10-001i-0009000000-e2fa0bbe5e36e88183dd	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-7alpha,12beta-Dihydroxy-16-kauren-19,6beta-olide 20V, Positive-QTOF	splash10-001i-0029000000-287323327df75f58552f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-7alpha,12beta-Dihydroxy-16-kauren-19,6beta-olide 40V, Positive-QTOF	splash10-0159-1958000000-164e0b56e92f6f3f9c80	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-7alpha,12beta-Dihydroxy-16-kauren-19,6beta-olide 10V, Negative-QTOF	splash10-001i-0009000000-bd69facddc36af19b908	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-7alpha,12beta-Dihydroxy-16-kauren-19,6beta-olide 20V, Negative-QTOF	splash10-001i-0009000000-bd69facddc36af19b908	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-7alpha,12beta-Dihydroxy-16-kauren-19,6beta-olide 40V, Negative-QTOF	splash10-001i-0009000000-af900f02de23ae63cbd4	2021-09-22	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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5088389

PDB ID

Not Available

ChEBI ID

Not Available

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 ent-7alpha,12beta-Dihydroxy-16-kauren-19,6beta-olide (HMDB0036700)

MOL for HMDB0036700 (ent-7alpha,12beta-Dihydroxy-16-kauren-19,6beta-olide)

3D MOL for HMDB0036700 (ent-7alpha,12beta-Dihydroxy-16-kauren-19,6beta-olide)

3D SDF for HMDB0036700 (ent-7alpha,12beta-Dihydroxy-16-kauren-19,6beta-olide)

3D-SDF for HMDB0036700 (ent-7alpha,12beta-Dihydroxy-16-kauren-19,6beta-olide)

PDB for HMDB0036700 (ent-7alpha,12beta-Dihydroxy-16-kauren-19,6beta-olide)

3D PDB for HMDB0036700 (ent-7alpha,12beta-Dihydroxy-16-kauren-19,6beta-olide)

SMILES for HMDB0036700 (ent-7alpha,12beta-Dihydroxy-16-kauren-19,6beta-olide)

INCHI for HMDB0036700 (ent-7alpha,12beta-Dihydroxy-16-kauren-19,6beta-olide)

Structure for HMDB0036700 (ent-7alpha,12beta-Dihydroxy-16-kauren-19,6beta-olide)

3D Structure for HMDB0036700 (ent-7alpha,12beta-Dihydroxy-16-kauren-19,6beta-olide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra