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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:17:18 UTC

Update Date

2022-03-07 02:56:20 UTC

HMDB ID

HMDB0039749

Secondary Accession Numbers

HMDB39749

Metabolite Identification

Common Name

Kenposide B

Description

Kenposide B belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone. Based on a literature review a small amount of articles have been published on Kenposide B.

Structure

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


  Mrv0541 05061311232D          

 31 32  0  0  0  0            999 V2000
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 10  5  2  0  0  0  0
 11  3  2  0  0  0  0
 11  4  1  0  0  0  0
 12  6  1  0  0  0  0
 12  7  1  0  0  0  0
 12 11  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18 15  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 13  1  0  0  0  0
 23 15  1  0  0  0  0
 24 16  1  0  0  0  0
 25 17  1  0  0  0  0
 26 18  1  0  0  0  0
 27 19  1  0  0  0  0
 28  7  1  0  0  0  0
 28 21  1  0  0  0  0
 29  8  1  0  0  0  0
 29 20  1  0  0  0  0
 30  9  1  0  0  0  0
 30 20  1  0  0  0  0
 31 14  1  0  0  0  0
 31 21  1  0  0  0  0
M  END

HMDB0039749
     RDKit          3D
Kenposide B
 67 68  0  0  0  0  0  0  0  0999 V2000
   -4.4276    0.0490    2.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1292   -0.8529    1.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8059   -2.1537    1.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0711   -0.5300    0.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7307   -0.5117   -1.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7827    0.5265   -1.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0548    0.3423   -1.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9961    1.4890   -1.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5766   -0.9962   -1.6699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0048   -1.5656    0.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9170   -1.4318   -0.3879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2407   -0.2588   -0.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0599   -0.5435    0.3781 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5247    0.6725    0.9188 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5283    0.4804    1.9889 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6662   -0.1871    1.7392 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5895    0.2574    0.8668 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8203    0.4708    1.4962 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6591   -0.6271    1.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2042   -0.6794   -0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9371   -1.8652   -0.1251 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0423   -0.6403   -0.9662 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1691    0.4614   -1.7751 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7194   -0.7338   -0.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4627   -2.0376    0.1578 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7858    1.6948   -0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436    2.8897    0.4863 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4033    1.9967   -0.7705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4668    2.2903    0.2748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0172    0.6234   -1.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1229    0.1846   -2.0403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1855   -0.1370    2.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9338    0.9924    2.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4912   -2.8303    2.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6067   -2.6872    0.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8947   -1.9963    1.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6695    0.4667    0.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0061   -0.2484   -1.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1635   -1.5212   -1.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4560    1.5510   -0.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0554    1.1715   -1.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8167    2.1346   -0.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8717    2.1619   -2.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5179   -0.9190   -2.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7370   -1.6497   -0.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8488   -1.4708   -2.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4085   -2.6042    0.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6894   -1.5319    1.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6963    0.3462    0.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5799    1.0626    1.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6837    1.4796    2.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9894   -0.0988    2.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2976    1.2253    0.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2030   -1.5620    1.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5282   -0.4207    2.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8974    0.1596   -0.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7972   -1.7027    0.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1270   -1.5609   -1.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3286    0.2696   -2.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9282   -0.4887   -1.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1439   -2.6757   -0.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4716    1.3972   -0.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8212    2.9730    1.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4709    2.7598   -1.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8825    3.1961    0.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    0.7089   -1.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9074    0.0738   -2.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  7  9  1  0
  4 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 14 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 12  1  0
 24 17  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  8 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 12 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 17 53  1  0
 19 54  1  0
 19 55  1  0
 20 56  1  0
 21 57  1  0
 22 58  1  0
 23 59  1  0
 24 60  1  0
 25 61  1  0
 26 62  1  0
 27 63  1  0
 28 64  1  0
 29 65  1  0
 30 66  1  0
 31 67  1  0
M  END


  Mrv0541 05061311232D          

 31 32  0  0  0  0            999 V2000
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 10  5  2  0  0  0  0
 11  3  2  0  0  0  0
 11  4  1  0  0  0  0
 12  6  1  0  0  0  0
 12  7  1  0  0  0  0
 12 11  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18 15  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 13  1  0  0  0  0
 23 15  1  0  0  0  0
 24 16  1  0  0  0  0
 25 17  1  0  0  0  0
 26 18  1  0  0  0  0
 27 19  1  0  0  0  0
 28  7  1  0  0  0  0
 28 21  1  0  0  0  0
 29  8  1  0  0  0  0
 29 20  1  0  0  0  0
 30  9  1  0  0  0  0
 30 20  1  0  0  0  0
 31 14  1  0  0  0  0
 31 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039749

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCC(COC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C21H36O10/c1-10(2)5-6-12(11(3)4)7-28-21-19(27)17(25)16(24)14(31-21)9-30-20-18(26)15(23)13(22)8-29-20/h5,12-27H,3,6-9H2,1-2,4H3

> <INCHI_KEY>
XOSSHORSTHFGFX-UHFFFAOYSA-N

> <FORMULA>
C21H36O10

> <MOLECULAR_WEIGHT>
448.5045

> <EXACT_MASS>
448.230847372

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
47.90659005702736

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]oxy}-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.56

> <JCHEM_LOGP>
-0.586522681666666

> <ALOGPS_LOGS>
-1.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.462135414624974

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.928292347742804

> <JCHEM_PKA_STRONGEST_BASIC>
-3.526580404084756

> <JCHEM_POLAR_SURFACE_AREA>
158.29999999999998

> <JCHEM_REFRACTIVITY>
108.99829999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.94e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]oxy}-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039749
     RDKit          3D
Kenposide B
 67 68  0  0  0  0  0  0  0  0999 V2000
   -4.4276    0.0490    2.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1292   -0.8529    1.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8059   -2.1537    1.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0711   -0.5300    0.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7307   -0.5117   -1.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7827    0.5265   -1.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0548    0.3423   -1.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9961    1.4890   -1.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5766   -0.9962   -1.6699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0048   -1.5656    0.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9170   -1.4318   -0.3879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2407   -0.2588   -0.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0599   -0.5435    0.3781 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5247    0.6725    0.9188 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5283    0.4804    1.9889 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6662   -0.1871    1.7392 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5895    0.2574    0.8668 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8203    0.4708    1.4962 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6591   -0.6271    1.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2042   -0.6794   -0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9371   -1.8652   -0.1251 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0423   -0.6403   -0.9662 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1691    0.4614   -1.7751 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7194   -0.7338   -0.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4627   -2.0376    0.1578 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7858    1.6948   -0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436    2.8897    0.4863 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4033    1.9967   -0.7705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4668    2.2903    0.2748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0172    0.6234   -1.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1229    0.1846   -2.0403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1855   -0.1370    2.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9338    0.9924    2.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4912   -2.8303    2.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6067   -2.6872    0.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8947   -1.9963    1.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6695    0.4667    0.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0061   -0.2484   -1.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1635   -1.5212   -1.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4560    1.5510   -0.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0554    1.1715   -1.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8167    2.1346   -0.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8717    2.1619   -2.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5179   -0.9190   -2.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7370   -1.6497   -0.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8488   -1.4708   -2.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4085   -2.6042    0.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6894   -1.5319    1.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6963    0.3462    0.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5799    1.0626    1.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6837    1.4796    2.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9894   -0.0988    2.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2976    1.2253    0.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2030   -1.5620    1.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5282   -0.4207    2.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8974    0.1596   -0.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7972   -1.7027    0.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1270   -1.5609   -1.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3286    0.2696   -2.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9282   -0.4887   -1.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1439   -2.6757   -0.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4716    1.3972   -0.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8212    2.9730    1.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4709    2.7598   -1.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8825    3.1961    0.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    0.7089   -1.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9074    0.0738   -2.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  7  9  1  0
  4 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 14 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 12  1  0
 24 17  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  8 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 12 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 17 53  1  0
 19 54  1  0
 19 55  1  0
 20 56  1  0
 21 57  1  0
 22 58  1  0
 23 59  1  0
 24 60  1  0
 25 61  1  0
 26 62  1  0
 27 63  1  0
 28 64  1  0
 29 65  1  0
 30 66  1  0
 31 67  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.671   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.004   4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.004   6.160   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.671   6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.337   6.160   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      17.338   3.850   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      17.338   6.930   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      10.669   9.240   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       8.002  10.780   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      14.671   8.470   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       5.335   9.240   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      13.337   4.620   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      12.003   6.930   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   10                                                            
CONECT    3   11                                                            
CONECT    4   11                                                            
CONECT    5    6   10                                                       
CONECT    6    5   12                                                       
CONECT    7   12   28                                                       
CONECT    8   13   29                                                       
CONECT    9   14   30                                                       
CONECT   10    1    2    5                                                  
CONECT   11    3    4   12                                                  
CONECT   12    6    7   11                                                  
CONECT   13    8   15   22                                                  
CONECT   14    9   16   31                                                  
CONECT   15   13   18   23                                                  
CONECT   16   14   17   24                                                  
CONECT   17   16   19   25                                                  
CONECT   18   15   20   26                                                  
CONECT   19   17   21   27                                                  
CONECT   20   18   29   30                                                  
CONECT   21   19   28   31                                                  
CONECT   22   13                                                            
CONECT   23   15                                                            
CONECT   24   16                                                            
CONECT   25   17                                                            
CONECT   26   18                                                            
CONECT   27   19                                                            
CONECT   28    7   21                                                       
CONECT   29    8   20                                                       
CONECT   30    9   20                                                       
CONECT   31   14   21                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   64    0
END

COMPND    HMDB0039749
HETATM    1  C1  UNL     1      -4.428   0.049   2.236  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.129  -0.853   1.313  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.806  -2.154   1.268  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.071  -0.530   0.312  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.731  -0.512  -1.053  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.783   0.526  -1.042  1.00  0.00           C  
HETATM    7  C7  UNL     1      -6.055   0.342  -1.305  1.00  0.00           C  
HETATM    8  C8  UNL     1      -6.996   1.489  -1.252  1.00  0.00           C  
HETATM    9  C9  UNL     1      -6.577  -0.996  -1.670  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.005  -1.566   0.451  1.00  0.00           C  
HETATM   11  O1  UNL     1      -0.917  -1.432  -0.388  1.00  0.00           O  
HETATM   12  C11 UNL     1      -0.241  -0.259  -0.118  1.00  0.00           C  
HETATM   13  O2  UNL     1       1.060  -0.544   0.378  1.00  0.00           O  
HETATM   14  C12 UNL     1       1.525   0.672   0.919  1.00  0.00           C  
HETATM   15  C13 UNL     1       2.528   0.480   1.989  1.00  0.00           C  
HETATM   16  O3  UNL     1       3.666  -0.187   1.739  1.00  0.00           O  
HETATM   17  C14 UNL     1       4.589   0.257   0.867  1.00  0.00           C  
HETATM   18  O4  UNL     1       5.820   0.471   1.496  1.00  0.00           O  
HETATM   19  C15 UNL     1       6.659  -0.627   1.386  1.00  0.00           C  
HETATM   20  C16 UNL     1       7.204  -0.679  -0.011  1.00  0.00           C  
HETATM   21  O5  UNL     1       7.937  -1.865  -0.125  1.00  0.00           O  
HETATM   22  C17 UNL     1       6.042  -0.640  -0.966  1.00  0.00           C  
HETATM   23  O6  UNL     1       6.169   0.461  -1.775  1.00  0.00           O  
HETATM   24  C18 UNL     1       4.719  -0.734  -0.272  1.00  0.00           C  
HETATM   25  O7  UNL     1       4.463  -2.038   0.158  1.00  0.00           O  
HETATM   26  C19 UNL     1       1.786   1.695  -0.126  1.00  0.00           C  
HETATM   27  O8  UNL     1       2.144   2.890   0.486  1.00  0.00           O  
HETATM   28  C20 UNL     1       0.403   1.997  -0.770  1.00  0.00           C  
HETATM   29  O9  UNL     1      -0.467   2.290   0.275  1.00  0.00           O  
HETATM   30  C21 UNL     1      -0.017   0.623  -1.323  1.00  0.00           C  
HETATM   31  O10 UNL     1       1.123   0.185  -2.040  1.00  0.00           O  
HETATM   32  H1  UNL     1      -5.185  -0.137   2.996  1.00  0.00           H  
HETATM   33  H2  UNL     1      -3.934   0.992   2.265  1.00  0.00           H  
HETATM   34  H3  UNL     1      -4.491  -2.830   2.095  1.00  0.00           H  
HETATM   35  H4  UNL     1      -4.607  -2.687   0.336  1.00  0.00           H  
HETATM   36  H5  UNL     1      -5.895  -1.996   1.411  1.00  0.00           H  
HETATM   37  H6  UNL     1      -2.669   0.467   0.503  1.00  0.00           H  
HETATM   38  H7  UNL     1      -3.006  -0.248  -1.829  1.00  0.00           H  
HETATM   39  H8  UNL     1      -4.163  -1.521  -1.267  1.00  0.00           H  
HETATM   40  H9  UNL     1      -4.456   1.551  -0.786  1.00  0.00           H  
HETATM   41  H10 UNL     1      -8.055   1.171  -1.184  1.00  0.00           H  
HETATM   42  H11 UNL     1      -6.817   2.135  -0.358  1.00  0.00           H  
HETATM   43  H12 UNL     1      -6.872   2.162  -2.138  1.00  0.00           H  
HETATM   44  H13 UNL     1      -7.518  -0.919  -2.272  1.00  0.00           H  
HETATM   45  H14 UNL     1      -6.737  -1.650  -0.805  1.00  0.00           H  
HETATM   46  H15 UNL     1      -5.849  -1.471  -2.384  1.00  0.00           H  
HETATM   47  H16 UNL     1      -2.409  -2.604   0.340  1.00  0.00           H  
HETATM   48  H17 UNL     1      -1.689  -1.532   1.539  1.00  0.00           H  
HETATM   49  H18 UNL     1      -0.696   0.346   0.692  1.00  0.00           H  
HETATM   50  H19 UNL     1       0.580   1.063   1.462  1.00  0.00           H  
HETATM   51  H20 UNL     1       2.684   1.480   2.483  1.00  0.00           H  
HETATM   52  H21 UNL     1       1.989  -0.099   2.815  1.00  0.00           H  
HETATM   53  H22 UNL     1       4.298   1.225   0.431  1.00  0.00           H  
HETATM   54  H23 UNL     1       6.203  -1.562   1.732  1.00  0.00           H  
HETATM   55  H24 UNL     1       7.528  -0.421   2.070  1.00  0.00           H  
HETATM   56  H25 UNL     1       7.897   0.160  -0.152  1.00  0.00           H  
HETATM   57  H26 UNL     1       8.797  -1.703   0.338  1.00  0.00           H  
HETATM   58  H27 UNL     1       6.127  -1.561  -1.615  1.00  0.00           H  
HETATM   59  H28 UNL     1       6.329   0.270  -2.723  1.00  0.00           H  
HETATM   60  H29 UNL     1       3.928  -0.489  -1.007  1.00  0.00           H  
HETATM   61  H30 UNL     1       5.144  -2.676  -0.111  1.00  0.00           H  
HETATM   62  H31 UNL     1       2.472   1.397  -0.939  1.00  0.00           H  
HETATM   63  H32 UNL     1       1.821   2.973   1.397  1.00  0.00           H  
HETATM   64  H33 UNL     1       0.471   2.760  -1.540  1.00  0.00           H  
HETATM   65  H34 UNL     1      -0.883   3.196   0.169  1.00  0.00           H  
HETATM   66  H35 UNL     1      -0.861   0.709  -2.000  1.00  0.00           H  
HETATM   67  H36 UNL     1       0.907   0.074  -3.000  1.00  0.00           H  
CONECT    1    2    2   32   33
CONECT    2    3    4
CONECT    3   34   35   36
CONECT    4    5   10   37
CONECT    5    6   38   39
CONECT    6    7    7   40
CONECT    7    8    9
CONECT    8   41   42   43
CONECT    9   44   45   46
CONECT   10   11   47   48
CONECT   11   12
CONECT   12   13   30   49
CONECT   13   14
CONECT   14   15   26   50
CONECT   15   16   51   52
CONECT   16   17
CONECT   17   18   24   53
CONECT   18   19
CONECT   19   20   54   55
CONECT   20   21   22   56
CONECT   21   57
CONECT   22   23   24   58
CONECT   23   59
CONECT   24   25   60
CONECT   25   61
CONECT   26   27   28   62
CONECT   27   63
CONECT   28   29   30   64
CONECT   29   65
CONECT   30   31   66
CONECT   31   67
END

HMDB0039749
     RDKit          3D
Kenposide B
 67 68  0  0  0  0  0  0  0  0999 V2000
   -4.4276    0.0490    2.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1292   -0.8529    1.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8059   -2.1537    1.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0711   -0.5300    0.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7307   -0.5117   -1.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7827    0.5265   -1.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0548    0.3423   -1.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9961    1.4890   -1.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5766   -0.9962   -1.6699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0048   -1.5656    0.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9170   -1.4318   -0.3879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2407   -0.2588   -0.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0599   -0.5435    0.3781 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5247    0.6725    0.9188 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5283    0.4804    1.9889 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6662   -0.1871    1.7392 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5895    0.2574    0.8668 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8203    0.4708    1.4962 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6591   -0.6271    1.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2042   -0.6794   -0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9371   -1.8652   -0.1251 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0423   -0.6403   -0.9662 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1691    0.4614   -1.7751 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7194   -0.7338   -0.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4627   -2.0376    0.1578 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7858    1.6948   -0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436    2.8897    0.4863 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4033    1.9967   -0.7705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4668    2.2903    0.2748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0172    0.6234   -1.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1229    0.1846   -2.0403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1855   -0.1370    2.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9338    0.9924    2.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4912   -2.8303    2.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6067   -2.6872    0.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8947   -1.9963    1.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6695    0.4667    0.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0061   -0.2484   -1.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1635   -1.5212   -1.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4560    1.5510   -0.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0554    1.1715   -1.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8167    2.1346   -0.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8717    2.1619   -2.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5179   -0.9190   -2.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7370   -1.6497   -0.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8488   -1.4708   -2.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4085   -2.6042    0.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6894   -1.5319    1.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6963    0.3462    0.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5799    1.0626    1.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6837    1.4796    2.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9894   -0.0988    2.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2976    1.2253    0.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2030   -1.5620    1.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5282   -0.4207    2.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8974    0.1596   -0.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7972   -1.7027    0.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1270   -1.5609   -1.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3286    0.2696   -2.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9282   -0.4887   -1.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1439   -2.6757   -0.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4716    1.3972   -0.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8212    2.9730    1.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4709    2.7598   -1.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8825    3.1961    0.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    0.7089   -1.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9074    0.0738   -2.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  7  9  1  0
  4 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 14 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 12  1  0
 24 17  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  8 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 12 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 17 53  1  0
 19 54  1  0
 19 55  1  0
 20 56  1  0
 21 57  1  0
 22 58  1  0
 23 59  1  0
 24 60  1  0
 25 61  1  0
 26 62  1  0
 27 63  1  0
 28 64  1  0
 29 65  1  0
 30 66  1  0
 31 67  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Lavandulyl 1-O-arabinopyranosyl-1-6-glucopyranoside	HMDB
Kenposide b	MeSH

Chemical Formula

C₂₁H₃₆O₁₀

Average Molecular Weight

448.5045

Monoisotopic Molecular Weight

448.230847372

IUPAC Name

2-{[5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]oxy}-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxane-3,4,5-triol

Traditional Name

2-{[5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]oxy}-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

CC(C)=CCC(COC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O)C(C)=C

InChI Identifier

InChI=1S/C21H36O10/c1-10(2)5-6-12(11(3)4)7-28-21-19(27)17(25)16(24)14(31-21)9-30-20-18(26)15(23)13(22)8-29-20/h5,12-27H,3,6-9H2,1-2,4H3

InChI Key

XOSSHORSTHFGFX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Terpene glycosides

Alternative Parents

Substituents

Terpene glycoside
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Disaccharide
Glycosyl compound
O-glycosyl compound
Monocyclic monoterpenoid
Monoterpenoid
Fatty acyl
Oxane
Secondary alcohol
Oxacycle
Acetal
Organoheterocyclic compound
Polyol
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039749)

Source

Endogenous

Endogenous (HMDB: HMDB0039749)

Plant

Plant (HMDB: HMDB0039749)

Animal

Animal (HMDB: HMDB0039749)

Exogenous

Food

Food (HMDB: HMDB0039749)

Fruit

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0039749)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0039749)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0039749)

Lipid metabolism pathway (HMDB: HMDB0039749)

Cellular process

Cell signaling (HMDB: HMDB0039749)

Biochemical process

Lipid transport (HMDB: HMDB0039749)

Role

Biological role

Energy source (HMDB: HMDB0039749)

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	6.94 g/L	ALOGPS
logP	-0.56	ALOGPS
logP	-0.59	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	11.93	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	158.3 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	109 m³·mol⁻¹	ChemAxon
Polarizability	47.91 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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
DarkChem	[M+H]+	203.273	31661259
DarkChem	[M-H]-	195.955	31661259
DeepCCS	[M+H]+	201.517	30932474
DeepCCS	[M-H]-	199.016	30932474
DeepCCS	[M-2H]-	233.276	30932474
DeepCCS	[M+Na]+	209.397	30932474
AllCCS	[M+H]+	208.6	32859911
AllCCS	[M+H-H2O]+	206.7	32859911
AllCCS	[M+NH4]+	210.4	32859911
AllCCS	[M+Na]+	210.9	32859911
AllCCS	[M-H]-	200.7	32859911
AllCCS	[M+Na-2H]-	202.3	32859911
AllCCS	[M+HCOO]-	204.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Kenposide B	CC(C)=CCC(COC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O)C(C)=C	3116.8	Standard polar	33892256
Kenposide B	CC(C)=CCC(COC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O)C(C)=C	3328.6	Standard non polar	33892256
Kenposide B	CC(C)=CCC(COC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O)C(C)=C	3331.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Kenposide B,1TMS,isomer #1	C=C(C)C(CC=C(C)C)COC1OC(COC2OCC(O[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O	3323.2	Semi standard non polar	33892256
Kenposide B,1TMS,isomer #2	C=C(C)C(CC=C(C)C)COC1OC(COC2OCC(O)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	3278.2	Semi standard non polar	33892256
Kenposide B,1TMS,isomer #3	C=C(C)C(CC=C(C)C)COC1OC(COC2OCC(O)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	3309.1	Semi standard non polar	33892256
Kenposide B,1TMS,isomer #4	C=C(C)C(CC=C(C)C)COC1OC(COC2OCC(O)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O	3334.1	Semi standard non polar	33892256
Kenposide B,1TMS,isomer #5	C=C(C)C(CC=C(C)C)COC1OC(COC2OCC(O)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O	3297.5	Semi standard non polar	33892256
Kenposide B,1TMS,isomer #6	C=C(C)C(CC=C(C)C)COC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C	3322.3	Semi standard non polar	33892256
Kenposide B,2TMS,isomer #1	C=C(C)C(CC=C(C)C)COC1OC(COC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	3244.5	Semi standard non polar	33892256
Kenposide B,2TMS,isomer #10	C=C(C)C(CC=C(C)C)COC1OC(COC2OCC(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3271.4	Semi standard non polar	33892256
Kenposide B,2TMS,isomer #11	C=C(C)C(CC=C(C)C)COC1OC(COC2OCC(O)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3227.3	Semi standard non polar	33892256
Kenposide B,2TMS,isomer #12	C=C(C)C(CC=C(C)C)COC1OC(COC2OCC(O)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3276.6	Semi standard non polar	33892256
Kenposide B,2TMS,isomer #13	C=C(C)C(CC=C(C)C)COC1OC(COC2OCC(O)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3255.3	Semi standard non polar	33892256
Kenposide B,2TMS,isomer #14	C=C(C)C(CC=C(C)C)COC1OC(COC2OCC(O)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3283.8	Semi standard non polar	33892256
Kenposide B,2TMS,isomer #15	C=C(C)C(CC=C(C)C)COC1OC(COC2OCC(O)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3267.0	Semi standard non polar	33892256
Kenposide B,2TMS,isomer #2	C=C(C)C(CC=C(C)C)COC1OC(COC2OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	3256.2	Semi standard non polar	33892256
Kenposide B,2TMS,isomer #3	C=C(C)C(CC=C(C)C)COC1OC(COC2OCC(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O	3280.0	Semi standard non polar	33892256
Kenposide B,2TMS,isomer #4	C=C(C)C(CC=C(C)C)COC1OC(COC2OCC(O[Si](C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O	3237.9	Semi standard non polar	33892256
Kenposide B,2TMS,isomer #5	C=C(C)C(CC=C(C)C)COC1OC(COC2OCC(O[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C	3278.4	Semi standard non polar	33892256
Kenposide B,2TMS,isomer #6	C=C(C)C(CC=C(C)C)COC1OC(COC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	3237.1	Semi standard non polar	33892256
Kenposide B,2TMS,isomer #7	C=C(C)C(CC=C(C)C)COC1OC(COC2OCC(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O	3238.1	Semi standard non polar	33892256
Kenposide B,2TMS,isomer #8	C=C(C)C(CC=C(C)C)COC1OC(COC2OCC(O)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O	3201.8	Semi standard non polar	33892256
Kenposide B,2TMS,isomer #9	C=C(C)C(CC=C(C)C)COC1OC(COC2OCC(O)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C	3236.3	Semi standard non polar	33892256
Kenposide B,3TMS,isomer #1	C=C(C)C(CC=C(C)C)COC1OC(COC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	3267.2	Semi standard non polar	33892256
Kenposide B,3TMS,isomer #10	C=C(C)C(CC=C(C)C)COC1OC(COC2OCC(O[Si](C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3221.6	Semi standard non polar	33892256
Kenposide B,3TMS,isomer #11	C=C(C)C(CC=C(C)C)COC1OC(COC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3194.1	Semi standard non polar	33892256
Kenposide B,3TMS,isomer #12	C=C(C)C(CC=C(C)C)COC1OC(COC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3146.0	Semi standard non polar	33892256
Kenposide B,3TMS,isomer #13	C=C(C)C(CC=C(C)C)COC1OC(COC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3199.5	Semi standard non polar	33892256
Kenposide B,3TMS,isomer #14	C=C(C)C(CC=C(C)C)COC1OC(COC2OCC(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3147.3	Semi standard non polar	33892256
Kenposide B,3TMS,isomer #15	C=C(C)C(CC=C(C)C)COC1OC(COC2OCC(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3191.4	Semi standard non polar	33892256
Kenposide B,3TMS,isomer #16	C=C(C)C(CC=C(C)C)COC1OC(COC2OCC(O)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3158.4	Semi standard non polar	33892256
Kenposide B,3TMS,isomer #17	C=C(C)C(CC=C(C)C)COC1OC(COC2OCC(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3189.8	Semi standard non polar	33892256
Kenposide B,3TMS,isomer #18	C=C(C)C(CC=C(C)C)COC1OC(COC2OCC(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3239.0	Semi standard non polar	33892256
Kenposide B,3TMS,isomer #19	C=C(C)C(CC=C(C)C)COC1OC(COC2OCC(O)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3207.6	Semi standard non polar	33892256
Kenposide B,3TMS,isomer #2	C=C(C)C(CC=C(C)C)COC1OC(COC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O	3189.6	Semi standard non polar	33892256
Kenposide B,3TMS,isomer #20	C=C(C)C(CC=C(C)C)COC1OC(COC2OCC(O)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3296.6	Semi standard non polar	33892256
Kenposide B,3TMS,isomer #3	C=C(C)C(CC=C(C)C)COC1OC(COC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O	3140.8	Semi standard non polar	33892256
Kenposide B,3TMS,isomer #4	C=C(C)C(CC=C(C)C)COC1OC(COC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C	3195.3	Semi standard non polar	33892256
Kenposide B,3TMS,isomer #5	C=C(C)C(CC=C(C)C)COC1OC(COC2OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3241.5	Semi standard non polar	33892256
Kenposide B,3TMS,isomer #6	C=C(C)C(CC=C(C)C)COC1OC(COC2OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3189.1	Semi standard non polar	33892256
Kenposide B,3TMS,isomer #7	C=C(C)C(CC=C(C)C)COC1OC(COC2OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3243.2	Semi standard non polar	33892256
Kenposide B,3TMS,isomer #8	C=C(C)C(CC=C(C)C)COC1OC(COC2OCC(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3203.4	Semi standard non polar	33892256
Kenposide B,3TMS,isomer #9	C=C(C)C(CC=C(C)C)COC1OC(COC2OCC(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3252.4	Semi standard non polar	33892256
Kenposide B,4TMS,isomer #1	C=C(C)C(CC=C(C)C)COC1OC(COC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3232.9	Semi standard non polar	33892256
Kenposide B,4TMS,isomer #10	C=C(C)C(CC=C(C)C)COC1OC(COC2OCC(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3268.0	Semi standard non polar	33892256
Kenposide B,4TMS,isomer #11	C=C(C)C(CC=C(C)C)COC1OC(COC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3159.1	Semi standard non polar	33892256
Kenposide B,4TMS,isomer #12	C=C(C)C(CC=C(C)C)COC1OC(COC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3200.4	Semi standard non polar	33892256
Kenposide B,4TMS,isomer #13	C=C(C)C(CC=C(C)C)COC1OC(COC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3169.8	Semi standard non polar	33892256
Kenposide B,4TMS,isomer #14	C=C(C)C(CC=C(C)C)COC1OC(COC2OCC(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3207.6	Semi standard non polar	33892256
Kenposide B,4TMS,isomer #15	C=C(C)C(CC=C(C)C)COC1OC(COC2OCC(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3244.3	Semi standard non polar	33892256
Kenposide B,4TMS,isomer #2	C=C(C)C(CC=C(C)C)COC1OC(COC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3185.8	Semi standard non polar	33892256
Kenposide B,4TMS,isomer #3	C=C(C)C(CC=C(C)C)COC1OC(COC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3228.0	Semi standard non polar	33892256
Kenposide B,4TMS,isomer #4	C=C(C)C(CC=C(C)C)COC1OC(COC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3145.5	Semi standard non polar	33892256
Kenposide B,4TMS,isomer #5	C=C(C)C(CC=C(C)C)COC1OC(COC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3190.2	Semi standard non polar	33892256
Kenposide B,4TMS,isomer #6	C=C(C)C(CC=C(C)C)COC1OC(COC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3156.6	Semi standard non polar	33892256
Kenposide B,4TMS,isomer #7	C=C(C)C(CC=C(C)C)COC1OC(COC2OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3198.6	Semi standard non polar	33892256
Kenposide B,4TMS,isomer #8	C=C(C)C(CC=C(C)C)COC1OC(COC2OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3245.9	Semi standard non polar	33892256
Kenposide B,4TMS,isomer #9	C=C(C)C(CC=C(C)C)COC1OC(COC2OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3208.1	Semi standard non polar	33892256
Kenposide B,5TMS,isomer #1	C=C(C)C(CC=C(C)C)COC1OC(COC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3194.3	Semi standard non polar	33892256
Kenposide B,5TMS,isomer #2	C=C(C)C(CC=C(C)C)COC1OC(COC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3231.1	Semi standard non polar	33892256
Kenposide B,5TMS,isomer #3	C=C(C)C(CC=C(C)C)COC1OC(COC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3197.4	Semi standard non polar	33892256
Kenposide B,5TMS,isomer #4	C=C(C)C(CC=C(C)C)COC1OC(COC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3214.6	Semi standard non polar	33892256
Kenposide B,5TMS,isomer #5	C=C(C)C(CC=C(C)C)COC1OC(COC2OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3252.9	Semi standard non polar	33892256
Kenposide B,5TMS,isomer #6	C=C(C)C(CC=C(C)C)COC1OC(COC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3224.2	Semi standard non polar	33892256
Kenposide B,6TMS,isomer #1	C=C(C)C(CC=C(C)C)COC1OC(COC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3233.4	Semi standard non polar	33892256
Kenposide B,1TBDMS,isomer #1	C=C(C)C(CC=C(C)C)COC1OC(COC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O)C1O	3558.5	Semi standard non polar	33892256
Kenposide B,1TBDMS,isomer #2	C=C(C)C(CC=C(C)C)COC1OC(COC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O	3512.9	Semi standard non polar	33892256
Kenposide B,1TBDMS,isomer #3	C=C(C)C(CC=C(C)C)COC1OC(COC2OCC(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3545.5	Semi standard non polar	33892256
Kenposide B,1TBDMS,isomer #4	C=C(C)C(CC=C(C)C)COC1OC(COC2OCC(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3573.1	Semi standard non polar	33892256
Kenposide B,1TBDMS,isomer #5	C=C(C)C(CC=C(C)C)COC1OC(COC2OCC(O)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3535.6	Semi standard non polar	33892256
Kenposide B,1TBDMS,isomer #6	C=C(C)C(CC=C(C)C)COC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3566.6	Semi standard non polar	33892256
Kenposide B,2TBDMS,isomer #1	C=C(C)C(CC=C(C)C)COC1OC(COC2OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O	3698.4	Semi standard non polar	33892256
Kenposide B,2TBDMS,isomer #10	C=C(C)C(CC=C(C)C)COC1OC(COC2OCC(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3709.4	Semi standard non polar	33892256
Kenposide B,2TBDMS,isomer #11	C=C(C)C(CC=C(C)C)COC1OC(COC2OCC(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3673.2	Semi standard non polar	33892256
Kenposide B,2TBDMS,isomer #12	C=C(C)C(CC=C(C)C)COC1OC(COC2OCC(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3707.3	Semi standard non polar	33892256
Kenposide B,2TBDMS,isomer #13	C=C(C)C(CC=C(C)C)COC1OC(COC2OCC(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3719.0	Semi standard non polar	33892256
Kenposide B,2TBDMS,isomer #14	C=C(C)C(CC=C(C)C)COC1OC(COC2OCC(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3741.6	Semi standard non polar	33892256
Kenposide B,2TBDMS,isomer #15	C=C(C)C(CC=C(C)C)COC1OC(COC2OCC(O)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3737.6	Semi standard non polar	33892256
Kenposide B,2TBDMS,isomer #2	C=C(C)C(CC=C(C)C)COC1OC(COC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3714.4	Semi standard non polar	33892256
Kenposide B,2TBDMS,isomer #3	C=C(C)C(CC=C(C)C)COC1OC(COC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3728.3	Semi standard non polar	33892256
Kenposide B,2TBDMS,isomer #4	C=C(C)C(CC=C(C)C)COC1OC(COC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3694.0	Semi standard non polar	33892256
Kenposide B,2TBDMS,isomer #5	C=C(C)C(CC=C(C)C)COC1OC(COC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3725.4	Semi standard non polar	33892256
Kenposide B,2TBDMS,isomer #6	C=C(C)C(CC=C(C)C)COC1OC(COC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3695.4	Semi standard non polar	33892256
Kenposide B,2TBDMS,isomer #7	C=C(C)C(CC=C(C)C)COC1OC(COC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3680.8	Semi standard non polar	33892256
Kenposide B,2TBDMS,isomer #8	C=C(C)C(CC=C(C)C)COC1OC(COC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3657.0	Semi standard non polar	33892256
Kenposide B,2TBDMS,isomer #9	C=C(C)C(CC=C(C)C)COC1OC(COC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3681.1	Semi standard non polar	33892256
Kenposide B,3TBDMS,isomer #1	C=C(C)C(CC=C(C)C)COC1OC(COC2OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3907.9	Semi standard non polar	33892256
Kenposide B,3TBDMS,isomer #10	C=C(C)C(CC=C(C)C)COC1OC(COC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3907.2	Semi standard non polar	33892256
Kenposide B,3TBDMS,isomer #11	C=C(C)C(CC=C(C)C)COC1OC(COC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3879.9	Semi standard non polar	33892256
Kenposide B,3TBDMS,isomer #12	C=C(C)C(CC=C(C)C)COC1OC(COC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3867.6	Semi standard non polar	33892256
Kenposide B,3TBDMS,isomer #13	C=C(C)C(CC=C(C)C)COC1OC(COC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3873.5	Semi standard non polar	33892256
Kenposide B,3TBDMS,isomer #14	C=C(C)C(CC=C(C)C)COC1OC(COC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3868.9	Semi standard non polar	33892256
Kenposide B,3TBDMS,isomer #15	C=C(C)C(CC=C(C)C)COC1OC(COC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3892.9	Semi standard non polar	33892256
Kenposide B,3TBDMS,isomer #16	C=C(C)C(CC=C(C)C)COC1OC(COC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3879.3	Semi standard non polar	33892256
Kenposide B,3TBDMS,isomer #17	C=C(C)C(CC=C(C)C)COC1OC(COC2OCC(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3869.5	Semi standard non polar	33892256
Kenposide B,3TBDMS,isomer #18	C=C(C)C(CC=C(C)C)COC1OC(COC2OCC(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3895.2	Semi standard non polar	33892256
Kenposide B,3TBDMS,isomer #19	C=C(C)C(CC=C(C)C)COC1OC(COC2OCC(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3882.7	Semi standard non polar	33892256
Kenposide B,3TBDMS,isomer #2	C=C(C)C(CC=C(C)C)COC1OC(COC2OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3874.6	Semi standard non polar	33892256
Kenposide B,3TBDMS,isomer #20	C=C(C)C(CC=C(C)C)COC1OC(COC2OCC(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3945.9	Semi standard non polar	33892256
Kenposide B,3TBDMS,isomer #3	C=C(C)C(CC=C(C)C)COC1OC(COC2OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3863.9	Semi standard non polar	33892256
Kenposide B,3TBDMS,isomer #4	C=C(C)C(CC=C(C)C)COC1OC(COC2OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3872.6	Semi standard non polar	33892256
Kenposide B,3TBDMS,isomer #5	C=C(C)C(CC=C(C)C)COC1OC(COC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3903.8	Semi standard non polar	33892256
Kenposide B,3TBDMS,isomer #6	C=C(C)C(CC=C(C)C)COC1OC(COC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3887.4	Semi standard non polar	33892256
Kenposide B,3TBDMS,isomer #7	C=C(C)C(CC=C(C)C)COC1OC(COC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3894.4	Semi standard non polar	33892256
Kenposide B,3TBDMS,isomer #8	C=C(C)C(CC=C(C)C)COC1OC(COC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3894.3	Semi standard non polar	33892256
Kenposide B,3TBDMS,isomer #9	C=C(C)C(CC=C(C)C)COC1OC(COC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3923.1	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 - Kenposide B GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-6766900000-764cff65d8808ee216a2	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kenposide B GC-MS (3 TMS) - 70eV, Positive	splash10-00r2-9321127000-f2a503d79c17e1ac7b82	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kenposide B 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 - Kenposide B 10V, Positive-QTOF	splash10-0012-1711900000-c113a79b5f29f28ddc0a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kenposide B 20V, Positive-QTOF	splash10-052r-2921100000-1d3e811a6750cdd1a2c6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kenposide B 40V, Positive-QTOF	splash10-000i-5910100000-c08683217a0d3916553c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kenposide B 10V, Negative-QTOF	splash10-0002-2932700000-e0b6a9efa1f30131502a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kenposide B 20V, Negative-QTOF	splash10-001j-2911200000-ca1830d6aeaed2707015	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kenposide B 40V, Negative-QTOF	splash10-0006-9701000000-935b2fbda07a58c224d3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kenposide B 10V, Positive-QTOF	splash10-00l2-9100100000-e27dd6b10a224f1cd745	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kenposide B 20V, Positive-QTOF	splash10-00kb-9100000000-7f873f7c78465f665dd5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kenposide B 40V, Positive-QTOF	splash10-00ke-9300000000-c83ce1b713517a097c03	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kenposide B 10V, Negative-QTOF	splash10-0002-0111900000-deb0c4da83bf2a316def	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kenposide B 20V, Negative-QTOF	splash10-022i-2903000000-331f8d5f280c27e8f45b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kenposide B 40V, Negative-QTOF	splash10-0a4i-9811000000-2b1f85adad1a4326cc85	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB019396

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73753502

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

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 Kenposide B (HMDB0039749)

MOL for HMDB0039749 (Kenposide B)

3D MOL for HMDB0039749 (Kenposide B)

3D SDF for HMDB0039749 (Kenposide B)

3D-SDF for HMDB0039749 (Kenposide B)

PDB for HMDB0039749 (Kenposide B)

3D PDB for HMDB0039749 (Kenposide B)

SMILES for HMDB0039749 (Kenposide B)

INCHI for HMDB0039749 (Kenposide B)

Structure for HMDB0039749 (Kenposide B)

3D Structure for HMDB0039749 (Kenposide B)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra