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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:52:14 UTC

Update Date

2022-03-07 02:55:49 UTC

HMDB ID

HMDB0038546

Secondary Accession Numbers

HMDB38546

Metabolite Identification

Common Name

ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside

Description

ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. Based on a literature review a small amount of articles have been published on ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside.

Structure

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

  Mrv0541 09111223522D          

 37 41  0  0  0  0            999 V2000
    0.6597   -2.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4021   -2.9285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9799   -2.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2368   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8972   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3194   -3.2591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5770   -2.9285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4118   -2.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -1.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0827   -1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9799   -1.3611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0722   -1.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9896   -0.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5674   -0.1244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6396   -1.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8146   -1.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0722   -1.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0722   -0.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.1229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    1.2785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1347   -3.3410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1347   -2.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4743   -2.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0521   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9896    1.1132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2472    1.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1646    2.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8243    2.6805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7424    3.3410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6597    2.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3202    2.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0626    2.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7223    1.9382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8146   -0.1244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3098   -0.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1347   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 36  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 35  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 27  1  0  0  0  0
 21 32  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 31  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
M  END

HMDB0038546
     RDKit          3D
ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside
 77 81  0  0  0  0  0  0  0  0999 V2000
    0.1918    3.2689   -2.6724 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3404    3.2800   -1.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    3.9571   -0.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7156    3.3062   -1.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6334    1.8268   -1.4947 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5300    1.1335   -0.6646 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0999   -0.0184   -1.6137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2187    0.5209    0.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1193   -0.5938   -0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1900   -0.9467    1.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5231   -1.2959    2.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7923   -0.0298    2.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6320    0.0398    1.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6637    0.8594    2.4625 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9616    1.8131    3.1603 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1950   -1.3984    1.7820 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3709   -2.2411    2.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6135   -3.3192    1.3411 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1359   -2.8646    3.5697 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3189   -3.5669    3.8973 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3171    1.9229   -0.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0071    1.4580   -0.8714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7121    0.6458    0.0098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4357   -0.3348   -0.6195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8303   -0.0926   -0.5210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4042   -0.7248   -1.6195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8680   -0.3754   -1.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6337   -0.7269   -0.6892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1639   -2.2119   -1.6471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4190   -2.8405   -1.6551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4313   -2.6128   -0.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3216   -2.4985    0.6625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1987   -1.7342   -0.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9578   -1.8107    1.2052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7948    2.6859   -0.8522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9668    3.7818   -0.6585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2008    4.9039   -0.1538 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1209    3.3020   -3.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3137    4.2505   -2.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4843    2.5178   -3.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5959    5.0454   -0.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5875    3.7915    0.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8482    3.7762   -2.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6033    3.6576   -0.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5842    1.5592   -2.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6509    1.4869   -1.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9823   -0.5330   -2.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3607   -0.6652   -1.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6464    0.5037   -2.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9937    1.3065    0.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5153   -1.5399   -0.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6625   -0.3941   -0.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7757   -0.0170    1.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7865   -1.7634    0.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2618   -1.5885    3.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4222   -0.1018    3.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4698    0.8156    2.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3872    0.6041    2.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3946   -1.5159    2.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7745   -1.8150    0.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7076   -3.6075    1.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3015   -3.5779    3.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0008   -2.0226    4.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5948   -3.2922    4.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2278    2.3134    0.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1899    1.0640   -1.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2338   -0.2425   -1.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8988   -0.3195   -2.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9734    0.6756   -2.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2331   -0.9876   -2.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4455   -0.1440   -0.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6025   -2.5504   -2.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2680   -0.9973    1.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  6 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 22 35  1  0
 35 36  1  0
 36 37  2  0
 21  2  1  0
 33 24  1  0
 36  2  1  0
 13  8  1  0
 17 11  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  3 41  1  0
  3 42  1  0
  4 43  1  0
  4 44  1  0
  5 45  1  0
  5 46  1  0
  7 47  1  0
  7 48  1  0
  7 49  1  0
  8 50  1  0
  9 51  1  0
  9 52  1  0
 10 53  1  0
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 11 55  1  0
 12 56  1  0
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 14 58  1  0
 16 59  1  0
 16 60  1  0
 18 61  1  0
 19 62  1  0
 19 63  1  0
 20 64  1  0
 21 65  1  0
 22 66  1  0
 24 67  1  0
 26 68  1  0
 27 69  1  0
 27 70  1  0
 28 71  1  0
 29 72  1  0
 30 73  1  0
 31 74  1  0
 32 75  1  0
 33 76  1  0
 34 77  1  0
M  END

  Mrv0541 09111223522D          

 37 41  0  0  0  0            999 V2000
    0.6597   -2.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4021   -2.9285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9799   -2.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2368   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4118   -2.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -1.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0626    2.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7223    1.9382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8146   -0.1244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3098   -0.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1347   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 36  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 35  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 27  1  0  0  0  0
 21 32  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 31  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038546

> <DATABASE_NAME>
hmdb

> <SMILES>
CC12CCCC(C)(C1C(OC1OC(CO)C(O)C(O)C1O)OC2=O)C1CCC2CC1(CC2(O)CO)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H40O11/c1-23(15-5-4-13-8-25(15,11-28)10-26(13,34)12-29)6-3-7-24(2)19(23)21(37-22(24)33)36-20-18(32)17(31)16(30)14(9-27)35-20/h11,13-21,27,29-32,34H,3-10,12H2,1-2H3

> <INCHI_KEY>
RNCYPVVUMUQCQI-UHFFFAOYSA-N

> <FORMULA>
C26H40O11

> <MOLECULAR_WEIGHT>
528.5892

> <EXACT_MASS>
528.257062122

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
54.19275405211946

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(4,7a-dimethyl-1-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-octahydro-2-benzofuran-4-yl)-6-hydroxy-6-(hydroxymethyl)bicyclo[3.2.1]octane-1-carbaldehyde

> <ALOGPS_LOGP>
-0.31

> <JCHEM_LOGP>
-0.6535024493333319

> <ALOGPS_LOGS>
-2.41

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.087312029542975

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.192381904985117

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810847602154027

> <JCHEM_POLAR_SURFACE_AREA>
183.20999999999998

> <JCHEM_REFRACTIVITY>
125.26379999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.08e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(4,7a-dimethyl-1-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-tetrahydro-3H-2-benzofuran-4-yl)-6-hydroxy-6-(hydroxymethyl)bicyclo[3.2.1]octane-1-carbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038546
     RDKit          3D
ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside
 77 81  0  0  0  0  0  0  0  0999 V2000
    0.1918    3.2689   -2.6724 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3404    3.2800   -1.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    3.9571   -0.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7156    3.3062   -1.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6334    1.8268   -1.4947 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5300    1.1335   -0.6646 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0999   -0.0184   -1.6137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2187    0.5209    0.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1193   -0.5938   -0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1900   -0.9467    1.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5231   -1.2959    2.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7923   -0.0298    2.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6320    0.0398    1.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6637    0.8594    2.4625 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9616    1.8131    3.1603 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1950   -1.3984    1.7820 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3709   -2.2411    2.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6135   -3.3192    1.3411 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1359   -2.8646    3.5697 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3189   -3.5669    3.8973 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3171    1.9229   -0.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0071    1.4580   -0.8714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7121    0.6458    0.0098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4357   -0.3348   -0.6195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8303   -0.0926   -0.5210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4042   -0.7248   -1.6195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8680   -0.3754   -1.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6337   -0.7269   -0.6892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1639   -2.2119   -1.6471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4190   -2.8405   -1.6551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4313   -2.6128   -0.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3216   -2.4985    0.6625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1987   -1.7342   -0.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9578   -1.8107    1.2052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7948    2.6859   -0.8522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9668    3.7818   -0.6585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2008    4.9039   -0.1538 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1209    3.3020   -3.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3137    4.2505   -2.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4843    2.5178   -3.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5959    5.0454   -0.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5875    3.7915    0.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8482    3.7762   -2.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6033    3.6576   -0.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5842    1.5592   -2.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6509    1.4869   -1.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9823   -0.5330   -2.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3607   -0.6652   -1.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6464    0.5037   -2.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9937    1.3065    0.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5153   -1.5399   -0.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6625   -0.3941   -0.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7757   -0.0170    1.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7865   -1.7634    0.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2618   -1.5885    3.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4222   -0.1018    3.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4698    0.8156    2.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3872    0.6041    2.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3946   -1.5159    2.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7745   -1.8150    0.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7076   -3.6075    1.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3015   -3.5779    3.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0008   -2.0226    4.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5948   -3.2922    4.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2278    2.3134    0.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1899    1.0640   -1.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2338   -0.2425   -1.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8988   -0.3195   -2.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9734    0.6756   -2.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2331   -0.9876   -2.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4455   -0.1440   -0.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6025   -2.5504   -2.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6955   -2.9297   -0.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0873   -3.6542   -0.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4405   -3.3334    1.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3583   -2.2435   -0.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2680   -0.9973    1.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  6 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 22 35  1  0
 35 36  1  0
 36 37  2  0
 21  2  1  0
 33 24  1  0
 36  2  1  0
 13  8  1  0
 17 11  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  3 41  1  0
  3 42  1  0
  4 43  1  0
  4 44  1  0
  5 45  1  0
  5 46  1  0
  7 47  1  0
  7 48  1  0
  7 49  1  0
  8 50  1  0
  9 51  1  0
  9 52  1  0
 10 53  1  0
 10 54  1  0
 11 55  1  0
 12 56  1  0
 12 57  1  0
 14 58  1  0
 16 59  1  0
 16 60  1  0
 18 61  1  0
 19 62  1  0
 19 63  1  0
 20 64  1  0
 21 65  1  0
 22 66  1  0
 24 67  1  0
 26 68  1  0
 27 69  1  0
 27 70  1  0
 28 71  1  0
 29 72  1  0
 30 73  1  0
 31 74  1  0
 32 75  1  0
 33 76  1  0
 34 77  1  0
M  END

HEADER    PROTEIN                                 11-SEP-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-12         0                                  
HETATM    1  C   UNK     0       1.231  -4.851   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.617  -5.467   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.696  -4.389   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.309  -4.235   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.541  -5.005   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.463  -6.084   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.077  -5.467   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.769  -3.927   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.770  -3.311   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.154  -2.079   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.696  -2.541   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.001  -2.849   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.847  -1.309   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -2.926  -0.232   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.927  -3.311   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.387  -2.849   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.001  -2.387   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.001  -0.848   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.770   0.229   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       0.770   1.617   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.310   2.387   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -5.851  -6.237   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -5.851  -4.697   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.619  -3.774   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -5.697  -2.695   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -1.847   2.078   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.461   2.539   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.307   4.234   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.539   5.004   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       1.386   6.237   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.231   4.697   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.464   3.927   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.850   4.542   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       5.082   3.618   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       3.387  -0.232   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       4.312  -1.462   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       5.851  -1.155   0.000  0.00  0.00           O+0
CONECT    1    2    9                                                       
CONECT    2    1    3                                                       
CONECT    3    2   16                                                       
CONECT    4    5   12                                                       
CONECT    5    4    6   24                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   12                                                  
CONECT    9    1    8   10   17                                             
CONECT   10    9                                                            
CONECT   11   12   24                                                       
CONECT   12    4    8   11   13                                             
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   16                                                            
CONECT   16    3   15   17   36                                             
CONECT   17    9   16   18                                                  
CONECT   18   17   19   35                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   27                                                  
CONECT   21   20   32                                                       
CONECT   22   23                                                            
CONECT   23   22   24                                                       
CONECT   24    5   11   23   25                                             
CONECT   25   24                                                            
CONECT   26   27                                                            
CONECT   27   20   26   28                                                  
CONECT   28   27   29   31                                                  
CONECT   29   28                                                            
CONECT   30   31                                                            
CONECT   31   28   30   32                                                  
CONECT   32   21   31   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33                                                            
CONECT   35   18   36                                                       
CONECT   36   16   35   37                                                  
CONECT   37   36                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   82    0
END

COMPND    HMDB0038546
HETATM    1  C1  UNL     1       0.192   3.269  -2.672  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.340   3.280  -1.225  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.525   3.957  -0.693  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.716   3.306  -1.320  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.633   1.827  -1.495  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.530   1.133  -0.665  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.100  -0.018  -1.614  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.219   0.521   0.489  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.119  -0.594  -0.025  1.00  0.00           C  
HETATM   10  C10 UNL     1       4.190  -0.947   1.016  1.00  0.00           C  
HETATM   11  C11 UNL     1       3.523  -1.296   2.320  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.792  -0.030   2.750  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.632   0.040   1.709  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.664   0.859   2.463  1.00  0.00           C  
HETATM   15  O1  UNL     1       0.962   1.813   3.160  1.00  0.00           O  
HETATM   16  C15 UNL     1       1.195  -1.398   1.782  1.00  0.00           C  
HETATM   17  C16 UNL     1       2.371  -2.241   2.190  1.00  0.00           C  
HETATM   18  O2  UNL     1       2.613  -3.319   1.341  1.00  0.00           O  
HETATM   19  C17 UNL     1       2.136  -2.865   3.570  1.00  0.00           C  
HETATM   20  O3  UNL     1       3.319  -3.567   3.897  1.00  0.00           O  
HETATM   21  C18 UNL     1       0.317   1.923  -0.492  1.00  0.00           C  
HETATM   22  C19 UNL     1      -1.007   1.458  -0.871  1.00  0.00           C  
HETATM   23  O4  UNL     1      -1.712   0.646   0.010  1.00  0.00           O  
HETATM   24  C20 UNL     1      -2.436  -0.335  -0.620  1.00  0.00           C  
HETATM   25  O5  UNL     1      -3.830  -0.093  -0.521  1.00  0.00           O  
HETATM   26  C21 UNL     1      -4.404  -0.725  -1.620  1.00  0.00           C  
HETATM   27  C22 UNL     1      -5.868  -0.375  -1.772  1.00  0.00           C  
HETATM   28  O6  UNL     1      -6.634  -0.727  -0.689  1.00  0.00           O  
HETATM   29  C23 UNL     1      -4.164  -2.212  -1.647  1.00  0.00           C  
HETATM   30  O7  UNL     1      -5.419  -2.841  -1.655  1.00  0.00           O  
HETATM   31  C24 UNL     1      -3.431  -2.613  -0.405  1.00  0.00           C  
HETATM   32  O8  UNL     1      -4.322  -2.498   0.663  1.00  0.00           O  
HETATM   33  C25 UNL     1      -2.199  -1.734  -0.171  1.00  0.00           C  
HETATM   34  O9  UNL     1      -1.958  -1.811   1.205  1.00  0.00           O  
HETATM   35  O10 UNL     1      -1.795   2.686  -0.852  1.00  0.00           O  
HETATM   36  C26 UNL     1      -0.967   3.782  -0.658  1.00  0.00           C  
HETATM   37  O11 UNL     1      -1.201   4.904  -0.154  1.00  0.00           O  
HETATM   38  H1  UNL     1       1.121   3.302  -3.284  1.00  0.00           H  
HETATM   39  H2  UNL     1      -0.314   4.251  -2.951  1.00  0.00           H  
HETATM   40  H3  UNL     1      -0.484   2.518  -3.089  1.00  0.00           H  
HETATM   41  H4  UNL     1       1.596   5.045  -0.880  1.00  0.00           H  
HETATM   42  H5  UNL     1       1.588   3.791   0.408  1.00  0.00           H  
HETATM   43  H6  UNL     1       2.848   3.776  -2.319  1.00  0.00           H  
HETATM   44  H7  UNL     1       3.603   3.658  -0.728  1.00  0.00           H  
HETATM   45  H8  UNL     1       2.584   1.559  -2.569  1.00  0.00           H  
HETATM   46  H9  UNL     1       3.651   1.487  -1.191  1.00  0.00           H  
HETATM   47  H10 UNL     1       1.982  -0.533  -2.043  1.00  0.00           H  
HETATM   48  H11 UNL     1       0.361  -0.665  -1.180  1.00  0.00           H  
HETATM   49  H12 UNL     1       0.646   0.504  -2.481  1.00  0.00           H  
HETATM   50  H13 UNL     1       2.994   1.306   0.811  1.00  0.00           H  
HETATM   51  H14 UNL     1       2.515  -1.540  -0.137  1.00  0.00           H  
HETATM   52  H15 UNL     1       3.663  -0.394  -0.933  1.00  0.00           H  
HETATM   53  H16 UNL     1       4.776  -0.017   1.168  1.00  0.00           H  
HETATM   54  H17 UNL     1       4.787  -1.763   0.586  1.00  0.00           H  
HETATM   55  H18 UNL     1       4.262  -1.589   3.065  1.00  0.00           H  
HETATM   56  H19 UNL     1       2.422  -0.102   3.768  1.00  0.00           H  
HETATM   57  H20 UNL     1       3.470   0.816   2.548  1.00  0.00           H  
HETATM   58  H21 UNL     1      -0.387   0.604   2.398  1.00  0.00           H  
HETATM   59  H22 UNL     1       0.395  -1.516   2.574  1.00  0.00           H  
HETATM   60  H23 UNL     1       0.775  -1.815   0.878  1.00  0.00           H  
HETATM   61  H24 UNL     1       1.708  -3.608   1.013  1.00  0.00           H  
HETATM   62  H25 UNL     1       1.302  -3.578   3.554  1.00  0.00           H  
HETATM   63  H26 UNL     1       2.001  -2.023   4.271  1.00  0.00           H  
HETATM   64  H27 UNL     1       3.595  -3.292   4.801  1.00  0.00           H  
HETATM   65  H28 UNL     1       0.228   2.313   0.574  1.00  0.00           H  
HETATM   66  H29 UNL     1      -1.190   1.064  -1.870  1.00  0.00           H  
HETATM   67  H30 UNL     1      -2.234  -0.242  -1.707  1.00  0.00           H  
HETATM   68  H31 UNL     1      -3.899  -0.320  -2.542  1.00  0.00           H  
HETATM   69  H32 UNL     1      -5.973   0.676  -2.074  1.00  0.00           H  
HETATM   70  H33 UNL     1      -6.233  -0.988  -2.641  1.00  0.00           H  
HETATM   71  H34 UNL     1      -7.446  -0.144  -0.663  1.00  0.00           H  
HETATM   72  H35 UNL     1      -3.603  -2.550  -2.541  1.00  0.00           H  
HETATM   73  H36 UNL     1      -5.696  -2.930  -0.710  1.00  0.00           H  
HETATM   74  H37 UNL     1      -3.087  -3.654  -0.465  1.00  0.00           H  
HETATM   75  H38 UNL     1      -4.440  -3.333   1.167  1.00  0.00           H  
HETATM   76  H39 UNL     1      -1.358  -2.244  -0.677  1.00  0.00           H  
HETATM   77  H40 UNL     1      -2.268  -0.997   1.690  1.00  0.00           H  
CONECT    1    2   38   39   40
CONECT    2    3   21   36
CONECT    3    4   41   42
CONECT    4    5   43   44
CONECT    5    6   45   46
CONECT    6    7    8   21
CONECT    7   47   48   49
CONECT    8    9   13   50
CONECT    9   10   51   52
CONECT   10   11   53   54
CONECT   11   12   17   55
CONECT   12   13   56   57
CONECT   13   14   16
CONECT   14   15   15   58
CONECT   16   17   59   60
CONECT   17   18   19
CONECT   18   61
CONECT   19   20   62   63
CONECT   20   64
CONECT   21   22   65
CONECT   22   23   35   66
CONECT   23   24
CONECT   24   25   33   67
CONECT   25   26
CONECT   26   27   29   68
CONECT   27   28   69   70
CONECT   28   71
CONECT   29   30   31   72
CONECT   30   73
CONECT   31   32   33   74
CONECT   32   75
CONECT   33   34   76
CONECT   34   77
CONECT   35   36
CONECT   36   37   37
END

HMDB0038546
     RDKit          3D
ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside
 77 81  0  0  0  0  0  0  0  0999 V2000
    0.1918    3.2689   -2.6724 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3404    3.2800   -1.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    3.9571   -0.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7156    3.3062   -1.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6334    1.8268   -1.4947 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5300    1.1335   -0.6646 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0999   -0.0184   -1.6137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2187    0.5209    0.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1193   -0.5938   -0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1900   -0.9467    1.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5231   -1.2959    2.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7923   -0.0298    2.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6320    0.0398    1.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6637    0.8594    2.4625 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9616    1.8131    3.1603 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1950   -1.3984    1.7820 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3709   -2.2411    2.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6135   -3.3192    1.3411 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1359   -2.8646    3.5697 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3189   -3.5669    3.8973 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3171    1.9229   -0.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0071    1.4580   -0.8714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7121    0.6458    0.0098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4357   -0.3348   -0.6195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8303   -0.0926   -0.5210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4042   -0.7248   -1.6195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8680   -0.3754   -1.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6337   -0.7269   -0.6892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1639   -2.2119   -1.6471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4190   -2.8405   -1.6551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4313   -2.6128   -0.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3216   -2.4985    0.6625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1987   -1.7342   -0.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9578   -1.8107    1.2052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7948    2.6859   -0.8522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9668    3.7818   -0.6585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2008    4.9039   -0.1538 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1209    3.3020   -3.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3137    4.2505   -2.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4843    2.5178   -3.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5959    5.0454   -0.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5875    3.7915    0.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8482    3.7762   -2.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6033    3.6576   -0.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5842    1.5592   -2.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6509    1.4869   -1.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9823   -0.5330   -2.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3607   -0.6652   -1.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6464    0.5037   -2.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9937    1.3065    0.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5153   -1.5399   -0.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6625   -0.3941   -0.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7757   -0.0170    1.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7865   -1.7634    0.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2618   -1.5885    3.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4222   -0.1018    3.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4698    0.8156    2.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3872    0.6041    2.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3946   -1.5159    2.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7745   -1.8150    0.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7076   -3.6075    1.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3015   -3.5779    3.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0008   -2.0226    4.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5948   -3.2922    4.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2278    2.3134    0.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1899    1.0640   -1.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2338   -0.2425   -1.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8988   -0.3195   -2.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9734    0.6756   -2.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2331   -0.9876   -2.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4455   -0.1440   -0.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6025   -2.5504   -2.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6955   -2.9297   -0.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0873   -3.6542   -0.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4405   -3.3334    1.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3583   -2.2435   -0.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2680   -0.9973    1.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  6 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 22 35  1  0
 35 36  1  0
 36 37  2  0
 21  2  1  0
 33 24  1  0
 36  2  1  0
 13  8  1  0
 17 11  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  3 41  1  0
  3 42  1  0
  4 43  1  0
  4 44  1  0
  5 45  1  0
  5 46  1  0
  7 47  1  0
  7 48  1  0
  7 49  1  0
  8 50  1  0
  9 51  1  0
  9 52  1  0
 10 53  1  0
 10 54  1  0
 11 55  1  0
 12 56  1  0
 12 57  1  0
 14 58  1  0
 16 59  1  0
 16 60  1  0
 18 61  1  0
 19 62  1  0
 19 63  1  0
 20 64  1  0
 21 65  1  0
 22 66  1  0
 24 67  1  0
 26 68  1  0
 27 69  1  0
 27 70  1  0
 28 71  1  0
 29 72  1  0
 30 73  1  0
 31 74  1  0
 32 75  1  0
 33 76  1  0
 34 77  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₆H₄₀O₁₁

Average Molecular Weight

528.5892

Monoisotopic Molecular Weight

528.257062122

IUPAC Name

2-(4,7a-dimethyl-1-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-octahydro-2-benzofuran-4-yl)-6-hydroxy-6-(hydroxymethyl)bicyclo[3.2.1]octane-1-carbaldehyde

Traditional Name

2-(4,7a-dimethyl-1-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-tetrahydro-3H-2-benzofuran-4-yl)-6-hydroxy-6-(hydroxymethyl)bicyclo[3.2.1]octane-1-carbaldehyde

CAS Registry Number

132242-50-3

SMILES

CC12CCCC(C)(C1C(OC1OC(CO)C(O)C(O)C1O)OC2=O)C1CCC2CC1(CC2(O)CO)C=O

InChI Identifier

InChI=1S/C26H40O11/c1-23(15-5-4-13-8-25(15,11-28)10-26(13,34)12-29)6-3-7-24(2)19(23)21(37-22(24)33)36-20-18(32)17(31)16(30)14(9-27)35-20/h11,13-21,27,29-32,34H,3-10,12H2,1-2H3

InChI Key

RNCYPVVUMUQCQI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Diterpene glycosides

Alternative Parents

Substituents

Diterpene glycoside
Diterpene lactone
Diterpenoid
Kaurane diterpenoid
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Isobenzofuran
Gamma butyrolactone
Monosaccharide
Oxane
Tertiary alcohol
Tetrahydrofuran
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Lactone
Polyol
Carboxylic acid derivative
Acetal
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organic oxygen compound
Alcohol
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Carbonyl group
Aldehyde
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Source

Exogenous

Exogenous (HMDB: HMDB0038546)

Food

Pulse

Pulses (FooDB: FOOD00867)

Endogenous

Endogenous (HMDB: HMDB0038546)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	190 - 193 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.08 g/L	ALOGPS
logP	-0.31	ALOGPS
logP	-0.65	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	12.19	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	183.21 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	125.26 m³·mol⁻¹	ChemAxon
Polarizability	54.19 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	220.128	31661259
DarkChem	[M-H]-	209.467	31661259
DeepCCS	[M-2H]-	246.025	30932474
DeepCCS	[M+Na]+	221.592	30932474
AllCCS	[M+H]+	220.1	32859911
AllCCS	[M+H-H2O]+	218.8	32859911
AllCCS	[M+NH4]+	221.3	32859911
AllCCS	[M+Na]+	221.7	32859911
AllCCS	[M-H]-	215.6	32859911
AllCCS	[M+Na-2H]-	217.2	32859911
AllCCS	[M+HCOO]-	219.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside	CC12CCCC(C)(C1C(OC1OC(CO)C(O)C(O)C1O)OC2=O)C1CCC2CC1(CC2(O)CO)C=O	2826.6	Standard polar	33892256
ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside	CC12CCCC(C)(C1C(OC1OC(CO)C(O)C(O)C1O)OC2=O)C1CCC2CC1(CC2(O)CO)C=O	3941.1	Standard non polar	33892256
ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside	CC12CCCC(C)(C1C(OC1OC(CO)C(O)C(O)C1O)OC2=O)C1CCC2CC1(CC2(O)CO)C=O	4371.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside,1TMS,isomer #1	CC12CCCC(C)(C3CCC4CC3(C=O)CC4(O)CO)C1C(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)OC2=O	4315.6	Semi standard non polar	33892256
ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside,1TMS,isomer #2	CC12CCCC(C)(C3CCC4CC3(C=O)CC4(O)CO)C1C(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)OC2=O	4313.1	Semi standard non polar	33892256
ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside,1TMS,isomer #3	CC12CCCC(C)(C3CCC4CC3(C=O)CC4(O)CO)C1C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)OC2=O	4326.0	Semi standard non polar	33892256
ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside,1TMS,isomer #4	CC12CCCC(C)(C3CCC4CC3(C=O)CC4(O)CO)C1C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)OC2=O	4312.8	Semi standard non polar	33892256
ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside,1TMS,isomer #5	CC12CCCC(C)(C3CCC4CC3(C=O)CC4(CO)O[Si](C)(C)C)C1C(OC1OC(CO)C(O)C(O)C1O)OC2=O	4299.8	Semi standard non polar	33892256
ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside,1TMS,isomer #6	CC12CCCC(C)(C3CCC4CC3(C=O)CC4(O)CO[Si](C)(C)C)C1C(OC1OC(CO)C(O)C(O)C1O)OC2=O	4285.6	Semi standard non polar	33892256
ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside,2TMS,isomer #1	CC12CCCC(C)(C3CCC4CC3(C=O)CC4(CO)O[Si](C)(C)C)C1C(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)OC2=O	4172.4	Semi standard non polar	33892256
ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside,2TMS,isomer #10	CC12CCCC(C)(C3CCC4CC3(C=O)CC4(CO)O[Si](C)(C)C)C1C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)OC2=O	4161.7	Semi standard non polar	33892256
ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside,2TMS,isomer #11	CC12CCCC(C)(C3CCC4CC3(C=O)CC4(O)CO[Si](C)(C)C)C1C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)OC2=O	4166.9	Semi standard non polar	33892256
ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside,2TMS,isomer #12	CC12CCCC(C)(C3CCC4CC3(C=O)CC4(O)CO)C1C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)OC2=O	4218.8	Semi standard non polar	33892256
ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside,2TMS,isomer #13	CC12CCCC(C)(C3CCC4CC3(C=O)CC4(CO)O[Si](C)(C)C)C1C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)OC2=O	4160.9	Semi standard non polar	33892256
ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside,2TMS,isomer #14	CC12CCCC(C)(C3CCC4CC3(C=O)CC4(O)CO[Si](C)(C)C)C1C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)OC2=O	4157.3	Semi standard non polar	33892256
ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside,2TMS,isomer #15	CC12CCCC(C)(C3CCC4CC3(C=O)CC4(CO[Si](C)(C)C)O[Si](C)(C)C)C1C(OC1OC(CO)C(O)C(O)C1O)OC2=O	4170.0	Semi standard non polar	33892256
ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside,2TMS,isomer #2	CC12CCCC(C)(C3CCC4CC3(C=O)CC4(O)CO[Si](C)(C)C)C1C(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)OC2=O	4169.7	Semi standard non polar	33892256
ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside,2TMS,isomer #3	CC12CCCC(C)(C3CCC4CC3(C=O)CC4(O)CO)C1C(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)OC2=O	4221.6	Semi standard non polar	33892256
ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside,2TMS,isomer #4	CC12CCCC(C)(C3CCC4CC3(C=O)CC4(O)CO)C1C(OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)OC2=O	4232.4	Semi standard non polar	33892256
ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside,2TMS,isomer #5	CC12CCCC(C)(C3CCC4CC3(C=O)CC4(O)CO)C1C(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)OC2=O	4228.7	Semi standard non polar	33892256
ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside,2TMS,isomer #6	CC12CCCC(C)(C3CCC4CC3(C=O)CC4(CO)O[Si](C)(C)C)C1C(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)OC2=O	4173.2	Semi standard non polar	33892256
ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside,2TMS,isomer #7	CC12CCCC(C)(C3CCC4CC3(C=O)CC4(O)CO[Si](C)(C)C)C1C(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)OC2=O	4170.8	Semi standard non polar	33892256
ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside,2TMS,isomer #8	CC12CCCC(C)(C3CCC4CC3(C=O)CC4(O)CO)C1C(OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)OC2=O	4223.9	Semi standard non polar	33892256
ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside,2TMS,isomer #9	CC12CCCC(C)(C3CCC4CC3(C=O)CC4(O)CO)C1C(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)OC2=O	4223.4	Semi standard non polar	33892256
ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside,3TMS,isomer #1	CC12CCCC(C)(C3CCC4CC3(C=O)CC4(CO[Si](C)(C)C)O[Si](C)(C)C)C1C(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)OC2=O	4058.3	Semi standard non polar	33892256
ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside,3TMS,isomer #10	CC12CCCC(C)(C3CCC4CC3(C=O)CC4(O)CO)C1C(OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)OC2=O	4126.6	Semi standard non polar	33892256
ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside,3TMS,isomer #11	CC12CCCC(C)(C3CCC4CC3(C=O)CC4(CO[Si](C)(C)C)O[Si](C)(C)C)C1C(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)OC2=O	4049.6	Semi standard non polar	33892256
ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside,3TMS,isomer #12	CC12CCCC(C)(C3CCC4CC3(C=O)CC4(CO)O[Si](C)(C)C)C1C(OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)OC2=O	4034.0	Semi standard non polar	33892256
ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside,3TMS,isomer #13	CC12CCCC(C)(C3CCC4CC3(C=O)CC4(CO)O[Si](C)(C)C)C1C(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)OC2=O	4030.1	Semi standard non polar	33892256
ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside,3TMS,isomer #14	CC12CCCC(C)(C3CCC4CC3(C=O)CC4(O)CO[Si](C)(C)C)C1C(OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)OC2=O	4033.3	Semi standard non polar	33892256
ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside,3TMS,isomer #15	CC12CCCC(C)(C3CCC4CC3(C=O)CC4(O)CO[Si](C)(C)C)C1C(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)OC2=O	4031.6	Semi standard non polar	33892256
ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside,3TMS,isomer #16	CC12CCCC(C)(C3CCC4CC3(C=O)CC4(O)CO)C1C(OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)OC2=O	4113.0	Semi standard non polar	33892256
ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside,3TMS,isomer #17	CC12CCCC(C)(C3CCC4CC3(C=O)CC4(CO[Si](C)(C)C)O[Si](C)(C)C)C1C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)OC2=O	4044.6	Semi standard non polar	33892256
ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside,3TMS,isomer #18	CC12CCCC(C)(C3CCC4CC3(C=O)CC4(CO)O[Si](C)(C)C)C1C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)OC2=O	4027.0	Semi standard non polar	33892256
ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside,3TMS,isomer #19	CC12CCCC(C)(C3CCC4CC3(C=O)CC4(O)CO[Si](C)(C)C)C1C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)OC2=O	4022.7	Semi standard non polar	33892256
ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside,3TMS,isomer #2	CC12CCCC(C)(C3CCC4CC3(C=O)CC4(CO)O[Si](C)(C)C)C1C(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)OC2=O	4048.8	Semi standard non polar	33892256
ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside,3TMS,isomer #20	CC12CCCC(C)(C3CCC4CC3(C=O)CC4(CO[Si](C)(C)C)O[Si](C)(C)C)C1C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)OC2=O	4035.4	Semi standard non polar	33892256
ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside,3TMS,isomer #3	CC12CCCC(C)(C3CCC4CC3(C=O)CC4(CO)O[Si](C)(C)C)C1C(OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)OC2=O	4058.9	Semi standard non polar	33892256
ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside,3TMS,isomer #4	CC12CCCC(C)(C3CCC4CC3(C=O)CC4(CO)O[Si](C)(C)C)C1C(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)OC2=O	4042.9	Semi standard non polar	33892256
ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside,3TMS,isomer #5	CC12CCCC(C)(C3CCC4CC3(C=O)CC4(O)CO[Si](C)(C)C)C1C(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)OC2=O	4047.2	Semi standard non polar	33892256
ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside,3TMS,isomer #6	CC12CCCC(C)(C3CCC4CC3(C=O)CC4(O)CO[Si](C)(C)C)C1C(OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)OC2=O	4060.2	Semi standard non polar	33892256
ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside,3TMS,isomer #7	CC12CCCC(C)(C3CCC4CC3(C=O)CC4(O)CO[Si](C)(C)C)C1C(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)OC2=O	4045.3	Semi standard non polar	33892256
ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside,3TMS,isomer #8	CC12CCCC(C)(C3CCC4CC3(C=O)CC4(O)CO)C1C(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)OC2=O	4138.3	Semi standard non polar	33892256
ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside,3TMS,isomer #9	CC12CCCC(C)(C3CCC4CC3(C=O)CC4(O)CO)C1C(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)OC2=O	4120.6	Semi standard non polar	33892256
ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside,4TMS,isomer #1	CC12CCCC(C)(C3CCC4CC3(C=O)CC4(CO[Si](C)(C)C)O[Si](C)(C)C)C1C(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)OC2=O	3956.6	Semi standard non polar	33892256
ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside,4TMS,isomer #10	CC12CCCC(C)(C3CCC4CC3(C=O)CC4(O)CO)C1C(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)OC2=O	4017.4	Semi standard non polar	33892256
ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside,4TMS,isomer #11	CC12CCCC(C)(C3CCC4CC3(C=O)CC4(CO[Si](C)(C)C)O[Si](C)(C)C)C1C(OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)OC2=O	3927.8	Semi standard non polar	33892256
ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside,4TMS,isomer #12	CC12CCCC(C)(C3CCC4CC3(C=O)CC4(CO[Si](C)(C)C)O[Si](C)(C)C)C1C(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)OC2=O	3923.2	Semi standard non polar	33892256
ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside,4TMS,isomer #13	CC12CCCC(C)(C3CCC4CC3(C=O)CC4(CO)O[Si](C)(C)C)C1C(OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)OC2=O	3917.8	Semi standard non polar	33892256
ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside,4TMS,isomer #14	CC12CCCC(C)(C3CCC4CC3(C=O)CC4(O)CO[Si](C)(C)C)C1C(OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)OC2=O	3903.7	Semi standard non polar	33892256
ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside,4TMS,isomer #15	CC12CCCC(C)(C3CCC4CC3(C=O)CC4(CO[Si](C)(C)C)O[Si](C)(C)C)C1C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)OC2=O	3924.4	Semi standard non polar	33892256
ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside,4TMS,isomer #2	CC12CCCC(C)(C3CCC4CC3(C=O)CC4(CO[Si](C)(C)C)O[Si](C)(C)C)C1C(OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)OC2=O	3963.0	Semi standard non polar	33892256
ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside,4TMS,isomer #3	CC12CCCC(C)(C3CCC4CC3(C=O)CC4(CO[Si](C)(C)C)O[Si](C)(C)C)C1C(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)OC2=O	3947.4	Semi standard non polar	33892256
ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside,4TMS,isomer #4	CC12CCCC(C)(C3CCC4CC3(C=O)CC4(CO)O[Si](C)(C)C)C1C(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)OC2=O	3950.0	Semi standard non polar	33892256
ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside,4TMS,isomer #5	CC12CCCC(C)(C3CCC4CC3(C=O)CC4(CO)O[Si](C)(C)C)C1C(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)OC2=O	3937.5	Semi standard non polar	33892256
ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside,4TMS,isomer #6	CC12CCCC(C)(C3CCC4CC3(C=O)CC4(CO)O[Si](C)(C)C)C1C(OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)OC2=O	3942.6	Semi standard non polar	33892256
ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside,4TMS,isomer #7	CC12CCCC(C)(C3CCC4CC3(C=O)CC4(O)CO[Si](C)(C)C)C1C(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)OC2=O	3937.3	Semi standard non polar	33892256
ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside,4TMS,isomer #8	CC12CCCC(C)(C3CCC4CC3(C=O)CC4(O)CO[Si](C)(C)C)C1C(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)OC2=O	3926.9	Semi standard non polar	33892256
ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside,4TMS,isomer #9	CC12CCCC(C)(C3CCC4CC3(C=O)CC4(O)CO[Si](C)(C)C)C1C(OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)OC2=O	3929.4	Semi standard non polar	33892256
ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside,5TMS,isomer #1	CC12CCCC(C)(C3CCC4CC3(C=O)CC4(CO[Si](C)(C)C)O[Si](C)(C)C)C1C(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)OC2=O	3853.5	Semi standard non polar	33892256
ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside,5TMS,isomer #2	CC12CCCC(C)(C3CCC4CC3(C=O)CC4(CO[Si](C)(C)C)O[Si](C)(C)C)C1C(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)OC2=O	3856.1	Semi standard non polar	33892256
ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside,5TMS,isomer #3	CC12CCCC(C)(C3CCC4CC3(C=O)CC4(CO[Si](C)(C)C)O[Si](C)(C)C)C1C(OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)OC2=O	3849.6	Semi standard non polar	33892256
ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside,5TMS,isomer #4	CC12CCCC(C)(C3CCC4CC3(C=O)CC4(CO)O[Si](C)(C)C)C1C(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)OC2=O	3854.2	Semi standard non polar	33892256
ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside,5TMS,isomer #5	CC12CCCC(C)(C3CCC4CC3(C=O)CC4(O)CO[Si](C)(C)C)C1C(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)OC2=O	3824.5	Semi standard non polar	33892256
ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside,5TMS,isomer #6	CC12CCCC(C)(C3CCC4CC3(C=O)CC4(CO[Si](C)(C)C)O[Si](C)(C)C)C1C(OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)OC2=O	3831.7	Semi standard non polar	33892256
ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside,1TBDMS,isomer #1	CC12CCCC(C)(C3CCC4CC3(C=O)CC4(O)CO)C1C(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)OC2=O	4519.4	Semi standard non polar	33892256
ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside,1TBDMS,isomer #2	CC12CCCC(C)(C3CCC4CC3(C=O)CC4(O)CO)C1C(OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)OC2=O	4546.0	Semi standard non polar	33892256
ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside,1TBDMS,isomer #3	CC12CCCC(C)(C3CCC4CC3(C=O)CC4(O)CO)C1C(OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)OC2=O	4551.9	Semi standard non polar	33892256
ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside,1TBDMS,isomer #4	CC12CCCC(C)(C3CCC4CC3(C=O)CC4(O)CO)C1C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)OC2=O	4545.4	Semi standard non polar	33892256
ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside,1TBDMS,isomer #5	CC12CCCC(C)(C3CCC4CC3(C=O)CC4(CO)O[Si](C)(C)C(C)(C)C)C1C(OC1OC(CO)C(O)C(O)C1O)OC2=O	4517.4	Semi standard non polar	33892256
ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside,1TBDMS,isomer #6	CC12CCCC(C)(C3CCC4CC3(C=O)CC4(O)CO[Si](C)(C)C(C)(C)C)C1C(OC1OC(CO)C(O)C(O)C1O)OC2=O	4484.6	Semi standard non polar	33892256
ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside,2TBDMS,isomer #1	CC12CCCC(C)(C3CCC4CC3(C=O)CC4(CO)O[Si](C)(C)C(C)(C)C)C1C(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)OC2=O	4601.5	Semi standard non polar	33892256
ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside,2TBDMS,isomer #10	CC12CCCC(C)(C3CCC4CC3(C=O)CC4(CO)O[Si](C)(C)C(C)(C)C)C1C(OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)OC2=O	4609.4	Semi standard non polar	33892256
ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside,2TBDMS,isomer #11	CC12CCCC(C)(C3CCC4CC3(C=O)CC4(O)CO[Si](C)(C)C(C)(C)C)C1C(OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)OC2=O	4594.8	Semi standard non polar	33892256
ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside,2TBDMS,isomer #12	CC12CCCC(C)(C3CCC4CC3(C=O)CC4(O)CO)C1C(OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)OC2=O	4681.3	Semi standard non polar	33892256
ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside,2TBDMS,isomer #13	CC12CCCC(C)(C3CCC4CC3(C=O)CC4(CO)O[Si](C)(C)C(C)(C)C)C1C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)OC2=O	4612.6	Semi standard non polar	33892256
ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside,2TBDMS,isomer #14	CC12CCCC(C)(C3CCC4CC3(C=O)CC4(O)CO[Si](C)(C)C(C)(C)C)C1C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)OC2=O	4596.2	Semi standard non polar	33892256
ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside,2TBDMS,isomer #15	CC12CCCC(C)(C3CCC4CC3(C=O)CC4(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C1C(OC1OC(CO)C(O)C(O)C1O)OC2=O	4608.5	Semi standard non polar	33892256
ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside,2TBDMS,isomer #2	CC12CCCC(C)(C3CCC4CC3(C=O)CC4(O)CO[Si](C)(C)C(C)(C)C)C1C(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)OC2=O	4594.2	Semi standard non polar	33892256
ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside,2TBDMS,isomer #3	CC12CCCC(C)(C3CCC4CC3(C=O)CC4(O)CO)C1C(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)OC2=O	4661.9	Semi standard non polar	33892256
ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside,2TBDMS,isomer #4	CC12CCCC(C)(C3CCC4CC3(C=O)CC4(O)CO)C1C(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)OC2=O	4670.8	Semi standard non polar	33892256
ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside,2TBDMS,isomer #5	CC12CCCC(C)(C3CCC4CC3(C=O)CC4(O)CO)C1C(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)OC2=O	4672.8	Semi standard non polar	33892256
ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside,2TBDMS,isomer #6	CC12CCCC(C)(C3CCC4CC3(C=O)CC4(CO)O[Si](C)(C)C(C)(C)C)C1C(OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)OC2=O	4621.3	Semi standard non polar	33892256
ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside,2TBDMS,isomer #7	CC12CCCC(C)(C3CCC4CC3(C=O)CC4(O)CO[Si](C)(C)C(C)(C)C)C1C(OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)OC2=O	4605.7	Semi standard non polar	33892256
ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside,2TBDMS,isomer #8	CC12CCCC(C)(C3CCC4CC3(C=O)CC4(O)CO)C1C(OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)OC2=O	4680.7	Semi standard non polar	33892256
ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside,2TBDMS,isomer #9	CC12CCCC(C)(C3CCC4CC3(C=O)CC4(O)CO)C1C(OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)OC2=O	4680.6	Semi standard non polar	33892256
ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside,3TBDMS,isomer #1	CC12CCCC(C)(C3CCC4CC3(C=O)CC4(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C1C(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)OC2=O	4745.5	Semi standard non polar	33892256
ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside,3TBDMS,isomer #10	CC12CCCC(C)(C3CCC4CC3(C=O)CC4(O)CO)C1C(OC1OC(CO[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)OC2=O	4809.6	Semi standard non polar	33892256
ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside,3TBDMS,isomer #11	CC12CCCC(C)(C3CCC4CC3(C=O)CC4(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C1C(OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)OC2=O	4741.5	Semi standard non polar	33892256
ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside,3TBDMS,isomer #12	CC12CCCC(C)(C3CCC4CC3(C=O)CC4(CO)O[Si](C)(C)C(C)(C)C)C1C(OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)OC2=O	4725.6	Semi standard non polar	33892256
ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside,3TBDMS,isomer #13	CC12CCCC(C)(C3CCC4CC3(C=O)CC4(CO)O[Si](C)(C)C(C)(C)C)C1C(OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)OC2=O	4720.3	Semi standard non polar	33892256
ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside,3TBDMS,isomer #14	CC12CCCC(C)(C3CCC4CC3(C=O)CC4(O)CO[Si](C)(C)C(C)(C)C)C1C(OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)OC2=O	4717.0	Semi standard non polar	33892256
ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside,3TBDMS,isomer #15	CC12CCCC(C)(C3CCC4CC3(C=O)CC4(O)CO[Si](C)(C)C(C)(C)C)C1C(OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)OC2=O	4719.7	Semi standard non polar	33892256
ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside,3TBDMS,isomer #16	CC12CCCC(C)(C3CCC4CC3(C=O)CC4(O)CO)C1C(OC1OC(CO)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)OC2=O	4807.4	Semi standard non polar	33892256
ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside,3TBDMS,isomer #17	CC12CCCC(C)(C3CCC4CC3(C=O)CC4(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C1C(OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)OC2=O	4730.3	Semi standard non polar	33892256
ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside,3TBDMS,isomer #18	CC12CCCC(C)(C3CCC4CC3(C=O)CC4(CO)O[Si](C)(C)C(C)(C)C)C1C(OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)OC2=O	4726.1	Semi standard non polar	33892256
ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside,3TBDMS,isomer #19	CC12CCCC(C)(C3CCC4CC3(C=O)CC4(O)CO[Si](C)(C)C(C)(C)C)C1C(OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)OC2=O	4718.3	Semi standard non polar	33892256
ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside,3TBDMS,isomer #2	CC12CCCC(C)(C3CCC4CC3(C=O)CC4(CO)O[Si](C)(C)C(C)(C)C)C1C(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)OC2=O	4724.4	Semi standard non polar	33892256
ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside,3TBDMS,isomer #20	CC12CCCC(C)(C3CCC4CC3(C=O)CC4(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C1C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)OC2=O	4728.0	Semi standard non polar	33892256
ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside,3TBDMS,isomer #3	CC12CCCC(C)(C3CCC4CC3(C=O)CC4(CO)O[Si](C)(C)C(C)(C)C)C1C(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)OC2=O	4737.8	Semi standard non polar	33892256
ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside,3TBDMS,isomer #4	CC12CCCC(C)(C3CCC4CC3(C=O)CC4(CO)O[Si](C)(C)C(C)(C)C)C1C(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)OC2=O	4724.5	Semi standard non polar	33892256
ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside,3TBDMS,isomer #5	CC12CCCC(C)(C3CCC4CC3(C=O)CC4(O)CO[Si](C)(C)C(C)(C)C)C1C(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)OC2=O	4725.1	Semi standard non polar	33892256
ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside,3TBDMS,isomer #6	CC12CCCC(C)(C3CCC4CC3(C=O)CC4(O)CO[Si](C)(C)C(C)(C)C)C1C(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)OC2=O	4738.1	Semi standard non polar	33892256
ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside,3TBDMS,isomer #7	CC12CCCC(C)(C3CCC4CC3(C=O)CC4(O)CO[Si](C)(C)C(C)(C)C)C1C(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)OC2=O	4728.0	Semi standard non polar	33892256
ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside,3TBDMS,isomer #8	CC12CCCC(C)(C3CCC4CC3(C=O)CC4(O)CO)C1C(OC1OC(CO[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)OC2=O	4807.2	Semi standard non polar	33892256
ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside,3TBDMS,isomer #9	CC12CCCC(C)(C3CCC4CC3(C=O)CC4(O)CO)C1C(OC1OC(CO[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)OC2=O	4801.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-03ka-4301930000-92ba5141e37fb43a7d14	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside GC-MS (2 TMS) - 70eV, Positive	splash10-0pbc-2210019000-cc961ffdee0eb2f3e80a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside 10V, Positive-QTOF	splash10-03xs-0539050000-ee0fc06dedf23ca2b801	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside 20V, Positive-QTOF	splash10-01ot-0329010000-e55ea7b115b71d4c7d83	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside 40V, Positive-QTOF	splash10-0007-0292000000-db2ae0b828097134e856	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside 10V, Negative-QTOF	splash10-00or-0209470000-60b920b6c672d00ffce2	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside 20V, Negative-QTOF	splash10-014r-2209110000-7f9817f0b2e7901ed6f8	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside 40V, Negative-QTOF	splash10-014l-6139000000-dc4d0efdc24c5aad3cad	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside 10V, Negative-QTOF	splash10-004i-0006190000-e9ce3bbadec0441a1750	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside 20V, Negative-QTOF	splash10-05r1-5209450000-360b40bc9ede167766b5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside 40V, Negative-QTOF	splash10-05mo-9008100000-055aea1009d34e53104e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside 10V, Positive-QTOF	splash10-004i-0004190000-58724ecabcc33c5d0215	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside 20V, Positive-QTOF	splash10-01c1-0509210000-4037c9fa126f9c850d8e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside 40V, Positive-QTOF	splash10-0a4i-9805400000-75d83fa341b6e86299bf	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
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB017932

KNApSAcK ID

C00055504

Chemspider ID

74886472

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14780961

PDB ID

Not Available

ChEBI ID

175953

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 ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside (HMDB0038546)

MOL for HMDB0038546 (ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside)

3D MOL for HMDB0038546 (ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside)

3D SDF for HMDB0038546 (ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside)

3D-SDF for HMDB0038546 (ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside)

PDB for HMDB0038546 (ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside)

3D PDB for HMDB0038546 (ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside)

SMILES for HMDB0038546 (ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside)

INCHI for HMDB0038546 (ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside)

Structure for HMDB0038546 (ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside)

3D Structure for HMDB0038546 (ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra