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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 06:33:58 UTC

Update Date

2021-09-23 06:33:59 UTC

HMDB ID

HMDB0302099

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Kuguacin E

Description

Kuguacin e is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Kuguacin e can be found in bitter gourd, which makes kuguacin e a potential biomarker for the consumption of this food product.

Structure

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

  Mrv0541 02241212232D          

 34 38  0  0  0  0            999 V2000
   -3.2411   -0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9555   -0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9555   -1.3259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2411   -1.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5266   -1.3259    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5266   -0.5009    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8121   -1.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0976   -1.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0976   -0.5009    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8121   -0.0884    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  5 34  1  1  0  0  0
 34 33  1  0  0  0  0
M  END

HMDB0302099
     RDKit          3D
Kuguacin E
 73 77  0  0  0  0  0  0  0  0999 V2000
    7.7863    0.1928    0.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv0541 02241212232D          

 34 38  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0302099

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]1(CC[C@@]2(C)[C@]3([H])C(=O)C[C@@]45OC[C@]3(CC[C@]12C)[C@]4([H])CC[C@H](O)C5(C)C)C(C)CC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H42O4/c1-16(13-17(2)28)18-9-10-25(6)22-19(29)14-27-20(7-8-21(30)23(27,3)4)26(22,15-31-27)12-11-24(18,25)5/h16,18,20-22,30H,7-15H2,1-6H3/t16?,18-,20+,21+,22+,24-,25+,26-,27-/m1/s1

> <INCHI_KEY>
FGMDCYOFHYPQLK-OWVJKPIWSA-N

> <FORMULA>
C27H42O4

> <MOLECULAR_WEIGHT>
430.62

> <EXACT_MASS>
430.308309832

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
49.851418235169376

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,4S,5S,8R,9R,12R,13S,16S)-16-hydroxy-5,9,17,17-tetramethyl-8-(4-oxopentan-2-yl)-18-oxapentacyclo[10.5.2.0¹,¹³.0⁴,¹².0⁵,⁹]nonadecan-3-one

> <ALOGPS_LOGP>
4.23

> <JCHEM_LOGP>
3.982391272

> <ALOGPS_LOGS>
-5.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.294306693963982

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.628752723231312

> <JCHEM_PKA_STRONGEST_BASIC>
-2.960224898010824

> <JCHEM_POLAR_SURFACE_AREA>
63.599999999999994

> <JCHEM_REFRACTIVITY>
120.20519999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.98e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,4S,5S,8R,9R,12R,13S,16S)-16-hydroxy-5,9,17,17-tetramethyl-8-(4-oxopentan-2-yl)-18-oxapentacyclo[10.5.2.0¹,¹³.0⁴,¹².0⁵,⁹]nonadecan-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302099
     RDKit          3D
Kuguacin E
 73 77  0  0  0  0  0  0  0  0999 V2000
    7.7863    0.1928    0.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6082   -0.5513    0.7485 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7521   -1.7161    1.0771 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2912    0.1355    0.8636 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2043   -0.6634    0.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6403   -0.7277   -1.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9315    0.0583    0.3701 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9493    1.4950   -0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6358    1.6093   -0.9012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7563    0.6704   -0.1673 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4621    1.2467    1.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4382    0.2039   -0.9024 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3271    1.3489   -1.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9869    2.5066   -1.2997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6788    0.9144   -1.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2954    0.0660   -0.7214 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3056   -1.2480   -1.0740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0076   -1.6281   -1.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2498   -0.7633   -0.0229 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4646   -1.6158    0.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0085   -1.3835    1.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6661   -0.5677   -0.0567 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6780   -1.3817   -1.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3727    0.0410    0.5159 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1243   -0.3715    1.6780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4637   -1.0664    1.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3377   -0.0350    0.7352 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5836   -0.5698    0.3952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6463    0.6010   -0.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5699    2.1239   -0.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5133    0.3604   -1.6455 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1552   -0.2802   -0.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4384    1.2067   -0.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6309    0.2684    0.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0433    0.1820    1.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3693    1.1629    0.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1798   -1.6430    0.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8653   -1.7683   -1.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6435   -0.2124   -1.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9928   -0.2644   -2.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8779    0.1387    1.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9971    2.2368    0.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8224    1.7116   -0.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8601    1.3031   -1.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3025    2.6667   -0.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0216    2.2497    0.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3969    1.4811    1.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1272    0.6005    1.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1595   -0.2910   -1.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3000    1.7566   -2.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4720    0.2922   -2.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5445   -1.6155   -2.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9682   -2.7035   -0.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8353   -1.7203    1.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5331   -2.6982    0.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2613   -0.8807    1.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6016   -2.3453    1.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8248   -2.1232   -1.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7221   -0.8625   -2.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5674   -2.0645   -1.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0898    1.1346    0.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4563    0.5391    2.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6509   -1.0113    2.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3544   -2.0063    0.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8846   -1.3008    2.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5329    0.7500    1.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6647   -1.4867    0.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9825    2.6600   -1.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2184    2.3911    0.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5117    2.4291   -0.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5683   -0.7492   -1.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1348    0.9003   -2.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5465    0.6812   -1.4107 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  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  1
 10 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  6
 17 18  1  0
 19 18  1  6
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  6
 19 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 22  7  1  0
 22 10  1  0
 19 12  1  0
 24 16  1  0
 29 16  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  1
  8 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
 11 46  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  6
 15 50  1  0
 15 51  1  0
 18 52  1  0
 18 53  1  0
 20 54  1  0
 20 55  1  0
 21 56  1  0
 21 57  1  0
 23 58  1  0
 23 59  1  0
 23 60  1  0
 24 61  1  1
 25 62  1  0
 25 63  1  0
 26 64  1  0
 26 65  1  0
 27 66  1  1
 28 67  1  0
 30 68  1  0
 30 69  1  0
 30 70  1  0
 31 71  1  0
 31 72  1  0
 31 73  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -6.050  -0.165   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.384  -0.935   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.384  -2.475   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.050  -3.245   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.716  -2.475   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.716  -0.935   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.383  -3.245   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.049  -2.475   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.049  -0.935   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.383  -0.165   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.383   1.375   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.049   2.145   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.715   1.375   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.715  -0.165   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.749   1.851   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.749  -0.641   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.654   0.605   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -8.717  -3.245   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -6.050  -4.785   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -7.139  -4.334   0.000  0.00  0.00           C+0
HETATM   21  H   UNK     0      -4.768   0.657   0.000  0.00  0.00           H+0
HETATM   22  O   UNK     0      -0.715  -3.245   0.000  0.00  0.00           O+0
HETATM   23  H   UNK     0      -2.049   0.605   0.000  0.00  0.00           H+0
HETATM   24  C   UNK     0      -0.317   2.863   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.055  -1.499   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.225   3.315   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.732   3.636   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.195   4.460   0.000  0.00  0.00           C+0
HETATM   29  H   UNK     0       2.289   1.851   0.000  0.00  0.00           H+0
HETATM   30  C   UNK     0       3.762   2.491   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.268   2.811   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       3.286   1.026   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -3.045  -1.199   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -3.535  -2.261   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   18                                                  
CONECT    4    3    5   19   20                                             
CONECT    5    4    7    6   34                                             
CONECT    6    1    5   10   21                                             
CONECT    7    5    8                                                       
CONECT    8    7    9   22                                                  
CONECT    9    8   14   10   23                                             
CONECT   10    6    9   11   33                                             
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15   24                                             
CONECT   14    9   16   13   25                                             
CONECT   15   13   17   26   29                                             
CONECT   16   14   17                                                       
CONECT   17   15   16                                                       
CONECT   18    3                                                            
CONECT   19    4                                                            
CONECT   20    4                                                            
CONECT   21    6                                                            
CONECT   22    8                                                            
CONECT   23    9                                                            
CONECT   24   13                                                            
CONECT   25   14                                                            
CONECT   26   15   27   28                                                  
CONECT   27   26   30                                                       
CONECT   28   26                                                            
CONECT   29   15                                                            
CONECT   30   27   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   10   34                                                       
CONECT   34    5   33                                                       
MASTER        0    0    0    0    0    0    0    0   34    0   76    0
END

COMPND    HMDB0302099
HETATM    1  C1  UNL     1       7.786   0.193   0.217  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.608  -0.551   0.749  1.00  0.00           C  
HETATM    3  O1  UNL     1       6.752  -1.716   1.077  1.00  0.00           O  
HETATM    4  C3  UNL     1       5.291   0.135   0.864  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.204  -0.663   0.100  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.640  -0.728  -1.327  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.931   0.058   0.370  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.949   1.495  -0.111  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.636   1.609  -0.901  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.756   0.670  -0.167  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.462   1.247   1.184  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.438   0.204  -0.902  1.00  0.00           C  
HETATM   13  C12 UNL     1      -1.327   1.349  -1.335  1.00  0.00           C  
HETATM   14  O2  UNL     1      -0.987   2.507  -1.300  1.00  0.00           O  
HETATM   15  C13 UNL     1      -2.679   0.914  -1.816  1.00  0.00           C  
HETATM   16  C14 UNL     1      -3.295   0.066  -0.721  1.00  0.00           C  
HETATM   17  O3  UNL     1      -3.306  -1.248  -1.074  1.00  0.00           O  
HETATM   18  C15 UNL     1      -2.008  -1.628  -1.051  1.00  0.00           C  
HETATM   19  C16 UNL     1      -1.250  -0.763  -0.023  1.00  0.00           C  
HETATM   20  C17 UNL     1      -0.465  -1.616   0.841  1.00  0.00           C  
HETATM   21  C18 UNL     1       1.008  -1.383   1.030  1.00  0.00           C  
HETATM   22  C19 UNL     1       1.666  -0.568  -0.057  1.00  0.00           C  
HETATM   23  C20 UNL     1       1.678  -1.382  -1.290  1.00  0.00           C  
HETATM   24  C21 UNL     1      -2.373   0.041   0.516  1.00  0.00           C  
HETATM   25  C22 UNL     1      -3.124  -0.371   1.678  1.00  0.00           C  
HETATM   26  C23 UNL     1      -4.464  -1.066   1.382  1.00  0.00           C  
HETATM   27  C24 UNL     1      -5.338  -0.035   0.735  1.00  0.00           C  
HETATM   28  O4  UNL     1      -6.584  -0.570   0.395  1.00  0.00           O  
HETATM   29  C25 UNL     1      -4.646   0.601  -0.426  1.00  0.00           C  
HETATM   30  C26 UNL     1      -4.570   2.124  -0.247  1.00  0.00           C  
HETATM   31  C27 UNL     1      -5.513   0.360  -1.645  1.00  0.00           C  
HETATM   32  H1  UNL     1       8.155  -0.280  -0.720  1.00  0.00           H  
HETATM   33  H2  UNL     1       7.438   1.207  -0.090  1.00  0.00           H  
HETATM   34  H3  UNL     1       8.631   0.268   0.905  1.00  0.00           H  
HETATM   35  H4  UNL     1       5.043   0.182   1.945  1.00  0.00           H  
HETATM   36  H5  UNL     1       5.369   1.163   0.492  1.00  0.00           H  
HETATM   37  H6  UNL     1       4.180  -1.643   0.610  1.00  0.00           H  
HETATM   38  H7  UNL     1       4.865  -1.768  -1.697  1.00  0.00           H  
HETATM   39  H8  UNL     1       5.644  -0.212  -1.456  1.00  0.00           H  
HETATM   40  H9  UNL     1       3.993  -0.264  -2.062  1.00  0.00           H  
HETATM   41  H10 UNL     1       2.878   0.139   1.503  1.00  0.00           H  
HETATM   42  H11 UNL     1       2.997   2.237   0.712  1.00  0.00           H  
HETATM   43  H12 UNL     1       3.822   1.712  -0.764  1.00  0.00           H  
HETATM   44  H13 UNL     1       1.860   1.303  -1.942  1.00  0.00           H  
HETATM   45  H14 UNL     1       1.303   2.667  -0.862  1.00  0.00           H  
HETATM   46  H15 UNL     1      -0.022   2.250   0.998  1.00  0.00           H  
HETATM   47  H16 UNL     1       1.397   1.481   1.712  1.00  0.00           H  
HETATM   48  H17 UNL     1      -0.127   0.600   1.846  1.00  0.00           H  
HETATM   49  H18 UNL     1      -0.160  -0.291  -1.834  1.00  0.00           H  
HETATM   50  H19 UNL     1      -3.300   1.757  -2.127  1.00  0.00           H  
HETATM   51  H20 UNL     1      -2.472   0.292  -2.729  1.00  0.00           H  
HETATM   52  H21 UNL     1      -1.545  -1.615  -2.035  1.00  0.00           H  
HETATM   53  H22 UNL     1      -1.968  -2.703  -0.705  1.00  0.00           H  
HETATM   54  H23 UNL     1      -0.835  -1.720   1.910  1.00  0.00           H  
HETATM   55  H24 UNL     1      -0.533  -2.698   0.494  1.00  0.00           H  
HETATM   56  H25 UNL     1       1.261  -0.881   1.993  1.00  0.00           H  
HETATM   57  H26 UNL     1       1.602  -2.345   1.069  1.00  0.00           H  
HETATM   58  H27 UNL     1       0.825  -2.123  -1.249  1.00  0.00           H  
HETATM   59  H28 UNL     1       1.722  -0.862  -2.245  1.00  0.00           H  
HETATM   60  H29 UNL     1       2.567  -2.065  -1.237  1.00  0.00           H  
HETATM   61  H30 UNL     1      -2.090   1.135   0.599  1.00  0.00           H  
HETATM   62  H31 UNL     1      -3.456   0.539   2.271  1.00  0.00           H  
HETATM   63  H32 UNL     1      -2.651  -1.011   2.438  1.00  0.00           H  
HETATM   64  H33 UNL     1      -4.354  -2.006   0.865  1.00  0.00           H  
HETATM   65  H34 UNL     1      -4.885  -1.301   2.402  1.00  0.00           H  
HETATM   66  H35 UNL     1      -5.533   0.750   1.492  1.00  0.00           H  
HETATM   67  H36 UNL     1      -6.665  -1.487   0.777  1.00  0.00           H  
HETATM   68  H37 UNL     1      -4.983   2.660  -1.123  1.00  0.00           H  
HETATM   69  H38 UNL     1      -5.218   2.391   0.608  1.00  0.00           H  
HETATM   70  H39 UNL     1      -3.512   2.429  -0.057  1.00  0.00           H  
HETATM   71  H40 UNL     1      -5.568  -0.749  -1.820  1.00  0.00           H  
HETATM   72  H41 UNL     1      -5.135   0.900  -2.525  1.00  0.00           H  
HETATM   73  H42 UNL     1      -6.546   0.681  -1.411  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3    3    4
CONECT    4    5   35   36
CONECT    5    6    7   37
CONECT    6   38   39   40
CONECT    7    8   22   41
CONECT    8    9   42   43
CONECT    9   10   44   45
CONECT   10   11   12   22
CONECT   11   46   47   48
CONECT   12   13   19   49
CONECT   13   14   14   15
CONECT   15   16   50   51
CONECT   16   17   24   29
CONECT   17   18
CONECT   18   19   52   53
CONECT   19   20   24
CONECT   20   21   54   55
CONECT   21   22   56   57
CONECT   22   23
CONECT   23   58   59   60
CONECT   24   25   61
CONECT   25   26   62   63
CONECT   26   27   64   65
CONECT   27   28   29   66
CONECT   28   67
CONECT   29   30   31
CONECT   30   68   69   70
CONECT   31   71   72   73
END

HMDB0302099
     RDKit          3D
Kuguacin E
 73 77  0  0  0  0  0  0  0  0999 V2000
    7.7863    0.1928    0.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6082   -0.5513    0.7485 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7521   -1.7161    1.0771 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2912    0.1355    0.8636 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2043   -0.6634    0.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6403   -0.7277   -1.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9315    0.0583    0.3701 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9493    1.4950   -0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6358    1.6093   -0.9012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7563    0.6704   -0.1673 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4621    1.2467    1.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4382    0.2039   -0.9024 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3271    1.3489   -1.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9869    2.5066   -1.2997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6788    0.9144   -1.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2954    0.0660   -0.7214 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3056   -1.2480   -1.0740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0076   -1.6281   -1.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2498   -0.7633   -0.0229 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4646   -1.6158    0.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0085   -1.3835    1.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6661   -0.5677   -0.0567 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6780   -1.3817   -1.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3727    0.0410    0.5159 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1243   -0.3715    1.6780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4637   -1.0664    1.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3377   -0.0350    0.7352 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5836   -0.5698    0.3952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6463    0.6010   -0.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5699    2.1239   -0.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5133    0.3604   -1.6455 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1552   -0.2802   -0.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4384    1.2067   -0.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6309    0.2684    0.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0433    0.1820    1.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3693    1.1629    0.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1798   -1.6430    0.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8653   -1.7683   -1.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6435   -0.2124   -1.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9928   -0.2644   -2.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8779    0.1387    1.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9971    2.2368    0.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8224    1.7116   -0.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8601    1.3031   -1.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3025    2.6667   -0.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0216    2.2497    0.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3969    1.4811    1.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1272    0.6005    1.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1595   -0.2910   -1.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3000    1.7566   -2.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4720    0.2922   -2.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5445   -1.6155   -2.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9682   -2.7035   -0.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8353   -1.7203    1.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5331   -2.6982    0.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2613   -0.8807    1.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6016   -2.3453    1.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8248   -2.1232   -1.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7221   -0.8625   -2.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5674   -2.0645   -1.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0898    1.1346    0.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4563    0.5391    2.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6509   -1.0113    2.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3544   -2.0063    0.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8846   -1.3008    2.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5329    0.7500    1.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6647   -1.4867    0.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9825    2.6600   -1.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2184    2.3911    0.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5117    2.4291   -0.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5683   -0.7492   -1.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1348    0.9003   -2.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5465    0.6812   -1.4107 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  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  1
 10 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  6
 17 18  1  0
 19 18  1  6
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  6
 19 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 22  7  1  0
 22 10  1  0
 19 12  1  0
 24 16  1  0
 29 16  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  1
  8 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
 11 46  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  6
 15 50  1  0
 15 51  1  0
 18 52  1  0
 18 53  1  0
 20 54  1  0
 20 55  1  0
 21 56  1  0
 21 57  1  0
 23 58  1  0
 23 59  1  0
 23 60  1  0
 24 61  1  1
 25 62  1  0
 25 63  1  0
 26 64  1  0
 26 65  1  0
 27 66  1  1
 28 67  1  0
 30 68  1  0
 30 69  1  0
 30 70  1  0
 31 71  1  0
 31 72  1  0
 31 73  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₇H₄₂O₄

Average Molecular Weight

430.62

Monoisotopic Molecular Weight

430.308309832

IUPAC Name

(1R,4S,5S,8R,9R,12R,13S,16S)-16-hydroxy-5,9,17,17-tetramethyl-8-(4-oxopentan-2-yl)-18-oxapentacyclo[10.5.2.0¹,¹³.0⁴,¹².0⁵,⁹]nonadecan-3-one

Traditional Name

(1R,4S,5S,8R,9R,12R,13S,16S)-16-hydroxy-5,9,17,17-tetramethyl-8-(4-oxopentan-2-yl)-18-oxapentacyclo[10.5.2.0¹,¹³.0⁴,¹².0⁵,⁹]nonadecan-3-one

CAS Registry Number

Not Available

SMILES

[H][C@@]1(CC[C@@]2(C)[C@]3([H])C(=O)C[C@@]45OC[C@]3(CC[C@]12C)[C@]4([H])CC[C@H](O)C5(C)C)C(C)CC(C)=O

InChI Identifier

InChI=1S/C27H42O4/c1-16(13-17(2)28)18-9-10-25(6)22-19(29)14-27-20(7-8-21(30)23(27,3)4)26(22,15-31-27)12-11-24(18,25)5/h16,18,20-22,30H,7-15H2,1-6H3/t16?,18-,20+,21+,22+,24-,25+,26-,27-/m1/s1

InChI Key

FGMDCYOFHYPQLK-OWVJKPIWSA-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
Pinguisane sesquiterpenoid
Oxepane
Cyclic alcohol
Tetrahydrofuran
Ketone
Secondary alcohol
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Organic oxide
Alcohol
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0302099)

Food

Gourd

Bitter gourd (FooDB: FOOD00115)

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	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.23	ALOGPS
logP	3.98	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	14.63	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.6 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	120.21 m³·mol⁻¹	ChemAxon
Polarizability	49.85 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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
AllCCS	[M+H]+	204.691	32859911
AllCCS	[M+H-H2O]+	202.773	32859911
AllCCS	[M+Na]+	206.954	32859911
AllCCS	[M+NH4]+	206.451	32859911
AllCCS	[M-H]-	207.916	32859911
AllCCS	[M+Na-2H]-	209.569	32859911
AllCCS	[M+HCOO]-	211.541	32859911
DeepCCS	[M-2H]-	240.964	30932474
DeepCCS	[M+Na]+	215.119	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Kuguacin E,2TMS,isomer #1	CC(=O)CC(C)[C@H]1CC[C@@]2(C)C3=C(O[Si](C)(C)C)C[C@@]45OC[C@]3(CC[C@]12C)[C@@H]4CC[C@H](O[Si](C)(C)C)C5(C)C	3274.2	Semi standard non polar	33892256
Kuguacin E,2TMS,isomer #1	CC(=O)CC(C)[C@H]1CC[C@@]2(C)C3=C(O[Si](C)(C)C)C[C@@]45OC[C@]3(CC[C@]12C)[C@@H]4CC[C@H](O[Si](C)(C)C)C5(C)C	3267.3	Standard non polar	33892256
Kuguacin E,2TMS,isomer #1	CC(=O)CC(C)[C@H]1CC[C@@]2(C)C3=C(O[Si](C)(C)C)C[C@@]45OC[C@]3(CC[C@]12C)[C@@H]4CC[C@H](O[Si](C)(C)C)C5(C)C	3562.4	Standard polar	33892256
Kuguacin E,2TMS,isomer #2	CC(=CC(C)[C@H]1CC[C@@]2(C)[C@@H]3C(=O)C[C@@]45OC[C@]3(CC[C@]12C)[C@@H]4CC[C@H](O[Si](C)(C)C)C5(C)C)O[Si](C)(C)C	3330.7	Semi standard non polar	33892256
Kuguacin E,2TMS,isomer #2	CC(=CC(C)[C@H]1CC[C@@]2(C)[C@@H]3C(=O)C[C@@]45OC[C@]3(CC[C@]12C)[C@@H]4CC[C@H](O[Si](C)(C)C)C5(C)C)O[Si](C)(C)C	3332.1	Standard non polar	33892256
Kuguacin E,2TMS,isomer #2	CC(=CC(C)[C@H]1CC[C@@]2(C)[C@@H]3C(=O)C[C@@]45OC[C@]3(CC[C@]12C)[C@@H]4CC[C@H](O[Si](C)(C)C)C5(C)C)O[Si](C)(C)C	3536.9	Standard polar	33892256
Kuguacin E,2TMS,isomer #3	CC(=O)CC(C)[C@H]1CC[C@@]2(C)[C@@H]3C(O[Si](C)(C)C)=C[C@@]45OC[C@]3(CC[C@]12C)[C@@H]4CC[C@H](O[Si](C)(C)C)C5(C)C	3261.8	Semi standard non polar	33892256
Kuguacin E,2TMS,isomer #3	CC(=O)CC(C)[C@H]1CC[C@@]2(C)[C@@H]3C(O[Si](C)(C)C)=C[C@@]45OC[C@]3(CC[C@]12C)[C@@H]4CC[C@H](O[Si](C)(C)C)C5(C)C	3189.8	Standard non polar	33892256
Kuguacin E,2TMS,isomer #3	CC(=O)CC(C)[C@H]1CC[C@@]2(C)[C@@H]3C(O[Si](C)(C)C)=C[C@@]45OC[C@]3(CC[C@]12C)[C@@H]4CC[C@H](O[Si](C)(C)C)C5(C)C	3564.9	Standard polar	33892256
Kuguacin E,2TMS,isomer #4	C=C(CC(C)[C@H]1CC[C@@]2(C)[C@@H]3C(=O)C[C@@]45OC[C@]3(CC[C@]12C)[C@@H]4CC[C@H](O[Si](C)(C)C)C5(C)C)O[Si](C)(C)C	3284.7	Semi standard non polar	33892256
Kuguacin E,2TMS,isomer #4	C=C(CC(C)[C@H]1CC[C@@]2(C)[C@@H]3C(=O)C[C@@]45OC[C@]3(CC[C@]12C)[C@@H]4CC[C@H](O[Si](C)(C)C)C5(C)C)O[Si](C)(C)C	3318.2	Standard non polar	33892256
Kuguacin E,2TMS,isomer #4	C=C(CC(C)[C@H]1CC[C@@]2(C)[C@@H]3C(=O)C[C@@]45OC[C@]3(CC[C@]12C)[C@@H]4CC[C@H](O[Si](C)(C)C)C5(C)C)O[Si](C)(C)C	3588.1	Standard polar	33892256
Kuguacin E,2TMS,isomer #5	CC(=CC(C)[C@H]1CC[C@@]2(C)C3=C(O[Si](C)(C)C)C[C@@]45OC[C@]3(CC[C@]12C)[C@@H]4CC[C@H](O)C5(C)C)O[Si](C)(C)C	3280.5	Semi standard non polar	33892256
Kuguacin E,2TMS,isomer #5	CC(=CC(C)[C@H]1CC[C@@]2(C)C3=C(O[Si](C)(C)C)C[C@@]45OC[C@]3(CC[C@]12C)[C@@H]4CC[C@H](O)C5(C)C)O[Si](C)(C)C	3396.5	Standard non polar	33892256
Kuguacin E,2TMS,isomer #5	CC(=CC(C)[C@H]1CC[C@@]2(C)C3=C(O[Si](C)(C)C)C[C@@]45OC[C@]3(CC[C@]12C)[C@@H]4CC[C@H](O)C5(C)C)O[Si](C)(C)C	3680.6	Standard polar	33892256
Kuguacin E,2TMS,isomer #6	C=C(CC(C)[C@H]1CC[C@@]2(C)C3=C(O[Si](C)(C)C)C[C@@]45OC[C@]3(CC[C@]12C)[C@@H]4CC[C@H](O)C5(C)C)O[Si](C)(C)C	3205.9	Semi standard non polar	33892256
Kuguacin E,2TMS,isomer #6	C=C(CC(C)[C@H]1CC[C@@]2(C)C3=C(O[Si](C)(C)C)C[C@@]45OC[C@]3(CC[C@]12C)[C@@H]4CC[C@H](O)C5(C)C)O[Si](C)(C)C	3379.9	Standard non polar	33892256
Kuguacin E,2TMS,isomer #6	C=C(CC(C)[C@H]1CC[C@@]2(C)C3=C(O[Si](C)(C)C)C[C@@]45OC[C@]3(CC[C@]12C)[C@@H]4CC[C@H](O)C5(C)C)O[Si](C)(C)C	3726.5	Standard polar	33892256
Kuguacin E,2TMS,isomer #7	CC(=CC(C)[C@H]1CC[C@@]2(C)[C@@H]3C(O[Si](C)(C)C)=C[C@@]45OC[C@]3(CC[C@]12C)[C@@H]4CC[C@H](O)C5(C)C)O[Si](C)(C)C	3285.2	Semi standard non polar	33892256
Kuguacin E,2TMS,isomer #7	CC(=CC(C)[C@H]1CC[C@@]2(C)[C@@H]3C(O[Si](C)(C)C)=C[C@@]45OC[C@]3(CC[C@]12C)[C@@H]4CC[C@H](O)C5(C)C)O[Si](C)(C)C	3274.2	Standard non polar	33892256
Kuguacin E,2TMS,isomer #7	CC(=CC(C)[C@H]1CC[C@@]2(C)[C@@H]3C(O[Si](C)(C)C)=C[C@@]45OC[C@]3(CC[C@]12C)[C@@H]4CC[C@H](O)C5(C)C)O[Si](C)(C)C	3670.7	Standard polar	33892256
Kuguacin E,2TMS,isomer #8	C=C(CC(C)[C@H]1CC[C@@]2(C)[C@@H]3C(O[Si](C)(C)C)=C[C@@]45OC[C@]3(CC[C@]12C)[C@@H]4CC[C@H](O)C5(C)C)O[Si](C)(C)C	3248.2	Semi standard non polar	33892256
Kuguacin E,2TMS,isomer #8	C=C(CC(C)[C@H]1CC[C@@]2(C)[C@@H]3C(O[Si](C)(C)C)=C[C@@]45OC[C@]3(CC[C@]12C)[C@@H]4CC[C@H](O)C5(C)C)O[Si](C)(C)C	3287.0	Standard non polar	33892256
Kuguacin E,2TMS,isomer #8	C=C(CC(C)[C@H]1CC[C@@]2(C)[C@@H]3C(O[Si](C)(C)C)=C[C@@]45OC[C@]3(CC[C@]12C)[C@@H]4CC[C@H](O)C5(C)C)O[Si](C)(C)C	3714.7	Standard polar	33892256
Kuguacin E,3TMS,isomer #1	CC(=CC(C)[C@H]1CC[C@@]2(C)C3=C(O[Si](C)(C)C)C[C@@]45OC[C@]3(CC[C@]12C)[C@@H]4CC[C@H](O[Si](C)(C)C)C5(C)C)O[Si](C)(C)C	3298.7	Semi standard non polar	33892256
Kuguacin E,3TMS,isomer #1	CC(=CC(C)[C@H]1CC[C@@]2(C)C3=C(O[Si](C)(C)C)C[C@@]45OC[C@]3(CC[C@]12C)[C@@H]4CC[C@H](O[Si](C)(C)C)C5(C)C)O[Si](C)(C)C	3360.4	Standard non polar	33892256
Kuguacin E,3TMS,isomer #1	CC(=CC(C)[C@H]1CC[C@@]2(C)C3=C(O[Si](C)(C)C)C[C@@]45OC[C@]3(CC[C@]12C)[C@@H]4CC[C@H](O[Si](C)(C)C)C5(C)C)O[Si](C)(C)C	3565.2	Standard polar	33892256
Kuguacin E,3TMS,isomer #2	C=C(CC(C)[C@H]1CC[C@@]2(C)C3=C(O[Si](C)(C)C)C[C@@]45OC[C@]3(CC[C@]12C)[C@@H]4CC[C@H](O[Si](C)(C)C)C5(C)C)O[Si](C)(C)C	3228.7	Semi standard non polar	33892256
Kuguacin E,3TMS,isomer #2	C=C(CC(C)[C@H]1CC[C@@]2(C)C3=C(O[Si](C)(C)C)C[C@@]45OC[C@]3(CC[C@]12C)[C@@H]4CC[C@H](O[Si](C)(C)C)C5(C)C)O[Si](C)(C)C	3353.0	Standard non polar	33892256
Kuguacin E,3TMS,isomer #2	C=C(CC(C)[C@H]1CC[C@@]2(C)C3=C(O[Si](C)(C)C)C[C@@]45OC[C@]3(CC[C@]12C)[C@@H]4CC[C@H](O[Si](C)(C)C)C5(C)C)O[Si](C)(C)C	3608.6	Standard polar	33892256
Kuguacin E,3TMS,isomer #3	CC(=CC(C)[C@H]1CC[C@@]2(C)[C@@H]3C(O[Si](C)(C)C)=C[C@@]45OC[C@]3(CC[C@]12C)[C@@H]4CC[C@H](O[Si](C)(C)C)C5(C)C)O[Si](C)(C)C	3289.4	Semi standard non polar	33892256
Kuguacin E,3TMS,isomer #3	CC(=CC(C)[C@H]1CC[C@@]2(C)[C@@H]3C(O[Si](C)(C)C)=C[C@@]45OC[C@]3(CC[C@]12C)[C@@H]4CC[C@H](O[Si](C)(C)C)C5(C)C)O[Si](C)(C)C	3269.0	Standard non polar	33892256
Kuguacin E,3TMS,isomer #3	CC(=CC(C)[C@H]1CC[C@@]2(C)[C@@H]3C(O[Si](C)(C)C)=C[C@@]45OC[C@]3(CC[C@]12C)[C@@H]4CC[C@H](O[Si](C)(C)C)C5(C)C)O[Si](C)(C)C	3578.9	Standard polar	33892256
Kuguacin E,3TMS,isomer #4	C=C(CC(C)[C@H]1CC[C@@]2(C)[C@@H]3C(O[Si](C)(C)C)=C[C@@]45OC[C@]3(CC[C@]12C)[C@@H]4CC[C@H](O[Si](C)(C)C)C5(C)C)O[Si](C)(C)C	3262.7	Semi standard non polar	33892256
Kuguacin E,3TMS,isomer #4	C=C(CC(C)[C@H]1CC[C@@]2(C)[C@@H]3C(O[Si](C)(C)C)=C[C@@]45OC[C@]3(CC[C@]12C)[C@@H]4CC[C@H](O[Si](C)(C)C)C5(C)C)O[Si](C)(C)C	3269.1	Standard non polar	33892256
Kuguacin E,3TMS,isomer #4	C=C(CC(C)[C@H]1CC[C@@]2(C)[C@@H]3C(O[Si](C)(C)C)=C[C@@]45OC[C@]3(CC[C@]12C)[C@@H]4CC[C@H](O[Si](C)(C)C)C5(C)C)O[Si](C)(C)C	3619.2	Standard polar	33892256
Kuguacin E,2TBDMS,isomer #1	CC(=O)CC(C)[C@H]1CC[C@@]2(C)C3=C(O[Si](C)(C)C(C)(C)C)C[C@@]45OC[C@]3(CC[C@]12C)[C@@H]4CC[C@H](O[Si](C)(C)C(C)(C)C)C5(C)C	3712.3	Semi standard non polar	33892256
Kuguacin E,2TBDMS,isomer #1	CC(=O)CC(C)[C@H]1CC[C@@]2(C)C3=C(O[Si](C)(C)C(C)(C)C)C[C@@]45OC[C@]3(CC[C@]12C)[C@@H]4CC[C@H](O[Si](C)(C)C(C)(C)C)C5(C)C	3767.9	Standard non polar	33892256
Kuguacin E,2TBDMS,isomer #1	CC(=O)CC(C)[C@H]1CC[C@@]2(C)C3=C(O[Si](C)(C)C(C)(C)C)C[C@@]45OC[C@]3(CC[C@]12C)[C@@H]4CC[C@H](O[Si](C)(C)C(C)(C)C)C5(C)C	3806.0	Standard polar	33892256
Kuguacin E,2TBDMS,isomer #2	CC(=CC(C)[C@H]1CC[C@@]2(C)[C@@H]3C(=O)C[C@@]45OC[C@]3(CC[C@]12C)[C@@H]4CC[C@H](O[Si](C)(C)C(C)(C)C)C5(C)C)O[Si](C)(C)C(C)(C)C	3795.2	Semi standard non polar	33892256
Kuguacin E,2TBDMS,isomer #2	CC(=CC(C)[C@H]1CC[C@@]2(C)[C@@H]3C(=O)C[C@@]45OC[C@]3(CC[C@]12C)[C@@H]4CC[C@H](O[Si](C)(C)C(C)(C)C)C5(C)C)O[Si](C)(C)C(C)(C)C	3836.9	Standard non polar	33892256
Kuguacin E,2TBDMS,isomer #2	CC(=CC(C)[C@H]1CC[C@@]2(C)[C@@H]3C(=O)C[C@@]45OC[C@]3(CC[C@]12C)[C@@H]4CC[C@H](O[Si](C)(C)C(C)(C)C)C5(C)C)O[Si](C)(C)C(C)(C)C	3781.7	Standard polar	33892256
Kuguacin E,2TBDMS,isomer #3	CC(=O)CC(C)[C@H]1CC[C@@]2(C)[C@@H]3C(O[Si](C)(C)C(C)(C)C)=C[C@@]45OC[C@]3(CC[C@]12C)[C@@H]4CC[C@H](O[Si](C)(C)C(C)(C)C)C5(C)C	3693.0	Semi standard non polar	33892256
Kuguacin E,2TBDMS,isomer #3	CC(=O)CC(C)[C@H]1CC[C@@]2(C)[C@@H]3C(O[Si](C)(C)C(C)(C)C)=C[C@@]45OC[C@]3(CC[C@]12C)[C@@H]4CC[C@H](O[Si](C)(C)C(C)(C)C)C5(C)C	3507.5	Standard non polar	33892256
Kuguacin E,2TBDMS,isomer #3	CC(=O)CC(C)[C@H]1CC[C@@]2(C)[C@@H]3C(O[Si](C)(C)C(C)(C)C)=C[C@@]45OC[C@]3(CC[C@]12C)[C@@H]4CC[C@H](O[Si](C)(C)C(C)(C)C)C5(C)C	3796.1	Standard polar	33892256
Kuguacin E,2TBDMS,isomer #4	C=C(CC(C)[C@H]1CC[C@@]2(C)[C@@H]3C(=O)C[C@@]45OC[C@]3(CC[C@]12C)[C@@H]4CC[C@H](O[Si](C)(C)C(C)(C)C)C5(C)C)O[Si](C)(C)C(C)(C)C	3738.7	Semi standard non polar	33892256
Kuguacin E,2TBDMS,isomer #4	C=C(CC(C)[C@H]1CC[C@@]2(C)[C@@H]3C(=O)C[C@@]45OC[C@]3(CC[C@]12C)[C@@H]4CC[C@H](O[Si](C)(C)C(C)(C)C)C5(C)C)O[Si](C)(C)C(C)(C)C	3784.8	Standard non polar	33892256
Kuguacin E,2TBDMS,isomer #4	C=C(CC(C)[C@H]1CC[C@@]2(C)[C@@H]3C(=O)C[C@@]45OC[C@]3(CC[C@]12C)[C@@H]4CC[C@H](O[Si](C)(C)C(C)(C)C)C5(C)C)O[Si](C)(C)C(C)(C)C	3829.2	Standard polar	33892256
Kuguacin E,2TBDMS,isomer #5	CC(=CC(C)[C@H]1CC[C@@]2(C)C3=C(O[Si](C)(C)C(C)(C)C)C[C@@]45OC[C@]3(CC[C@]12C)[C@@H]4CC[C@H](O)C5(C)C)O[Si](C)(C)C(C)(C)C	3738.3	Semi standard non polar	33892256
Kuguacin E,2TBDMS,isomer #5	CC(=CC(C)[C@H]1CC[C@@]2(C)C3=C(O[Si](C)(C)C(C)(C)C)C[C@@]45OC[C@]3(CC[C@]12C)[C@@H]4CC[C@H](O)C5(C)C)O[Si](C)(C)C(C)(C)C	3898.7	Standard non polar	33892256
Kuguacin E,2TBDMS,isomer #5	CC(=CC(C)[C@H]1CC[C@@]2(C)C3=C(O[Si](C)(C)C(C)(C)C)C[C@@]45OC[C@]3(CC[C@]12C)[C@@H]4CC[C@H](O)C5(C)C)O[Si](C)(C)C(C)(C)C	3911.5	Standard polar	33892256
Kuguacin E,2TBDMS,isomer #6	C=C(CC(C)[C@H]1CC[C@@]2(C)C3=C(O[Si](C)(C)C(C)(C)C)C[C@@]45OC[C@]3(CC[C@]12C)[C@@H]4CC[C@H](O)C5(C)C)O[Si](C)(C)C(C)(C)C	3677.0	Semi standard non polar	33892256
Kuguacin E,2TBDMS,isomer #6	C=C(CC(C)[C@H]1CC[C@@]2(C)C3=C(O[Si](C)(C)C(C)(C)C)C[C@@]45OC[C@]3(CC[C@]12C)[C@@H]4CC[C@H](O)C5(C)C)O[Si](C)(C)C(C)(C)C	3850.5	Standard non polar	33892256
Kuguacin E,2TBDMS,isomer #6	C=C(CC(C)[C@H]1CC[C@@]2(C)C3=C(O[Si](C)(C)C(C)(C)C)C[C@@]45OC[C@]3(CC[C@]12C)[C@@H]4CC[C@H](O)C5(C)C)O[Si](C)(C)C(C)(C)C	3950.0	Standard polar	33892256
Kuguacin E,2TBDMS,isomer #7	CC(=CC(C)[C@H]1CC[C@@]2(C)[C@@H]3C(O[Si](C)(C)C(C)(C)C)=C[C@@]45OC[C@]3(CC[C@]12C)[C@@H]4CC[C@H](O)C5(C)C)O[Si](C)(C)C(C)(C)C	3730.6	Semi standard non polar	33892256
Kuguacin E,2TBDMS,isomer #7	CC(=CC(C)[C@H]1CC[C@@]2(C)[C@@H]3C(O[Si](C)(C)C(C)(C)C)=C[C@@]45OC[C@]3(CC[C@]12C)[C@@H]4CC[C@H](O)C5(C)C)O[Si](C)(C)C(C)(C)C	3630.0	Standard non polar	33892256
Kuguacin E,2TBDMS,isomer #7	CC(=CC(C)[C@H]1CC[C@@]2(C)[C@@H]3C(O[Si](C)(C)C(C)(C)C)=C[C@@]45OC[C@]3(CC[C@]12C)[C@@H]4CC[C@H](O)C5(C)C)O[Si](C)(C)C(C)(C)C	3897.9	Standard polar	33892256
Kuguacin E,2TBDMS,isomer #8	C=C(CC(C)[C@H]1CC[C@@]2(C)[C@@H]3C(O[Si](C)(C)C(C)(C)C)=C[C@@]45OC[C@]3(CC[C@]12C)[C@@H]4CC[C@H](O)C5(C)C)O[Si](C)(C)C(C)(C)C	3695.8	Semi standard non polar	33892256
Kuguacin E,2TBDMS,isomer #8	C=C(CC(C)[C@H]1CC[C@@]2(C)[C@@H]3C(O[Si](C)(C)C(C)(C)C)=C[C@@]45OC[C@]3(CC[C@]12C)[C@@H]4CC[C@H](O)C5(C)C)O[Si](C)(C)C(C)(C)C	3585.8	Standard non polar	33892256
Kuguacin E,2TBDMS,isomer #8	C=C(CC(C)[C@H]1CC[C@@]2(C)[C@@H]3C(O[Si](C)(C)C(C)(C)C)=C[C@@]45OC[C@]3(CC[C@]12C)[C@@H]4CC[C@H](O)C5(C)C)O[Si](C)(C)C(C)(C)C	3934.7	Standard polar	33892256
Kuguacin E,3TBDMS,isomer #1	CC(=CC(C)[C@H]1CC[C@@]2(C)C3=C(O[Si](C)(C)C(C)(C)C)C[C@@]45OC[C@]3(CC[C@]12C)[C@@H]4CC[C@H](O[Si](C)(C)C(C)(C)C)C5(C)C)O[Si](C)(C)C(C)(C)C	3956.8	Semi standard non polar	33892256
Kuguacin E,3TBDMS,isomer #1	CC(=CC(C)[C@H]1CC[C@@]2(C)C3=C(O[Si](C)(C)C(C)(C)C)C[C@@]45OC[C@]3(CC[C@]12C)[C@@H]4CC[C@H](O[Si](C)(C)C(C)(C)C)C5(C)C)O[Si](C)(C)C(C)(C)C	4055.2	Standard non polar	33892256
Kuguacin E,3TBDMS,isomer #1	CC(=CC(C)[C@H]1CC[C@@]2(C)C3=C(O[Si](C)(C)C(C)(C)C)C[C@@]45OC[C@]3(CC[C@]12C)[C@@H]4CC[C@H](O[Si](C)(C)C(C)(C)C)C5(C)C)O[Si](C)(C)C(C)(C)C	3825.1	Standard polar	33892256
Kuguacin E,3TBDMS,isomer #2	C=C(CC(C)[C@H]1CC[C@@]2(C)C3=C(O[Si](C)(C)C(C)(C)C)C[C@@]45OC[C@]3(CC[C@]12C)[C@@H]4CC[C@H](O[Si](C)(C)C(C)(C)C)C5(C)C)O[Si](C)(C)C(C)(C)C	3879.9	Semi standard non polar	33892256
Kuguacin E,3TBDMS,isomer #2	C=C(CC(C)[C@H]1CC[C@@]2(C)C3=C(O[Si](C)(C)C(C)(C)C)C[C@@]45OC[C@]3(CC[C@]12C)[C@@H]4CC[C@H](O[Si](C)(C)C(C)(C)C)C5(C)C)O[Si](C)(C)C(C)(C)C	3991.8	Standard non polar	33892256
Kuguacin E,3TBDMS,isomer #2	C=C(CC(C)[C@H]1CC[C@@]2(C)C3=C(O[Si](C)(C)C(C)(C)C)C[C@@]45OC[C@]3(CC[C@]12C)[C@@H]4CC[C@H](O[Si](C)(C)C(C)(C)C)C5(C)C)O[Si](C)(C)C(C)(C)C	3876.9	Standard polar	33892256
Kuguacin E,3TBDMS,isomer #3	CC(=CC(C)[C@H]1CC[C@@]2(C)[C@@H]3C(O[Si](C)(C)C(C)(C)C)=C[C@@]45OC[C@]3(CC[C@]12C)[C@@H]4CC[C@H](O[Si](C)(C)C(C)(C)C)C5(C)C)O[Si](C)(C)C(C)(C)C	3935.3	Semi standard non polar	33892256
Kuguacin E,3TBDMS,isomer #3	CC(=CC(C)[C@H]1CC[C@@]2(C)[C@@H]3C(O[Si](C)(C)C(C)(C)C)=C[C@@]45OC[C@]3(CC[C@]12C)[C@@H]4CC[C@H](O[Si](C)(C)C(C)(C)C)C5(C)C)O[Si](C)(C)C(C)(C)C	3773.3	Standard non polar	33892256
Kuguacin E,3TBDMS,isomer #3	CC(=CC(C)[C@H]1CC[C@@]2(C)[C@@H]3C(O[Si](C)(C)C(C)(C)C)=C[C@@]45OC[C@]3(CC[C@]12C)[C@@H]4CC[C@H](O[Si](C)(C)C(C)(C)C)C5(C)C)O[Si](C)(C)C(C)(C)C	3833.6	Standard polar	33892256
Kuguacin E,3TBDMS,isomer #4	C=C(CC(C)[C@H]1CC[C@@]2(C)[C@@H]3C(O[Si](C)(C)C(C)(C)C)=C[C@@]45OC[C@]3(CC[C@]12C)[C@@H]4CC[C@H](O[Si](C)(C)C(C)(C)C)C5(C)C)O[Si](C)(C)C(C)(C)C	3897.6	Semi standard non polar	33892256
Kuguacin E,3TBDMS,isomer #4	C=C(CC(C)[C@H]1CC[C@@]2(C)[C@@H]3C(O[Si](C)(C)C(C)(C)C)=C[C@@]45OC[C@]3(CC[C@]12C)[C@@H]4CC[C@H](O[Si](C)(C)C(C)(C)C)C5(C)C)O[Si](C)(C)C(C)(C)C	3729.5	Standard non polar	33892256
Kuguacin E,3TBDMS,isomer #4	C=C(CC(C)[C@H]1CC[C@@]2(C)[C@@H]3C(O[Si](C)(C)C(C)(C)C)=C[C@@]45OC[C@]3(CC[C@]12C)[C@@H]4CC[C@H](O[Si](C)(C)C(C)(C)C)C5(C)C)O[Si](C)(C)C(C)(C)C	3877.4	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kuguacin E 10V, Positive-QTOF	splash10-03e9-0004900000-e7aafcaf525e505d6f34	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kuguacin E 20V, Positive-QTOF	splash10-03dj-1009600000-7fa5e478027fe7991799	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kuguacin E 40V, Positive-QTOF	splash10-00ke-7519100000-3ad8a1a00e60481c98e6	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kuguacin E 10V, Negative-QTOF	splash10-004i-0001900000-4809bd9269a5d39e1446	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kuguacin E 20V, Negative-QTOF	splash10-01t9-3002900000-aa147a098469d4fa7156	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kuguacin E 40V, Negative-QTOF	splash10-0a59-4009100000-a74506b454c52f1f099e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kuguacin E 10V, Positive-QTOF	splash10-00di-2009300000-a8babd8fed136e178ebd	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kuguacin E 20V, Positive-QTOF	splash10-009w-2009200000-beb357313551196656e9	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kuguacin E 40V, Positive-QTOF	splash10-00dm-9532100000-83cc62e4650391cb381e	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kuguacin E 10V, Negative-QTOF	splash10-004i-0000900000-8ecf16754c4942f71fb1	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kuguacin E 20V, Negative-QTOF	splash10-004i-0000900000-520830b7f7f16f072c3c	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kuguacin E 40V, Negative-QTOF	splash10-004i-3003900000-2d02629431e50517fe79	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB001856

KNApSAcK ID

Not Available

Chemspider ID

59696284

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

157009846

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

Not Available

Showing metabocard for Kuguacin E (HMDB0302099)

MOL for HMDB0302099 (Kuguacin E)

3D MOL for HMDB0302099 (Kuguacin E)

3D SDF for HMDB0302099 (Kuguacin E)

3D-SDF for HMDB0302099 (Kuguacin E)

PDB for HMDB0302099 (Kuguacin E)

3D PDB for HMDB0302099 (Kuguacin E)

SMILES for HMDB0302099 (Kuguacin E)

INCHI for HMDB0302099 (Kuguacin E)

Structure for HMDB0302099 (Kuguacin E)

3D Structure for HMDB0302099 (Kuguacin E)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra