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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:49:01 UTC

Update Date

2022-03-07 02:56:11 UTC

HMDB ID

HMDB0039386

Secondary Accession Numbers

HMDB39386

Metabolite Identification

Common Name

Cymorcin diglucoside

Description

Cymorcin diglucoside belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Based on a literature review a significant number of articles have been published on Cymorcin diglucoside.

Structure

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

  Mrv0541 05061311042D          

 34 36  0  0  0  0            999 V2000
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    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
    2.8579    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
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    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
    2.1434    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
    2.8579    2.4750    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
    5.7158    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
    5.7158    3.3000    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
    5.0013    3.7125    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
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    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
   -2.1434    3.7125    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
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  2  0  0  0  0
 10  5  1  0  0  0  0
 10  8  1  0  0  0  0
 11  4  1  0  0  0  0
 11  9  2  0  0  0  0
 12  5  2  0  0  0  0
 12  9  1  0  0  0  0
 13  6  1  0  0  0  0
 14  7  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  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 20  1  0  0  0  0
 23  6  1  0  0  0  0
 24  7  1  0  0  0  0
 25 15  1  0  0  0  0
 26 16  1  0  0  0  0
 27 17  1  0  0  0  0
 28 18  1  0  0  0  0
 29 19  1  0  0  0  0
 30 20  1  0  0  0  0
 31 11  1  0  0  0  0
 31 21  1  0  0  0  0
 32 12  1  0  0  0  0
 32 22  1  0  0  0  0
 33 13  1  0  0  0  0
 33 21  1  0  0  0  0
 34 14  1  0  0  0  0
 34 22  1  0  0  0  0
M  END

HMDB0039386
     RDKit          3D
Cymorcin diglucoside
 68 70  0  0  0  0  0  0  0  0999 V2000
   -0.5222   -1.8130    0.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3057   -0.3368    0.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4524    0.4592   -0.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7036   -0.1235   -0.0352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9414    0.4988   -0.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7416    0.3623    0.9729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0334   -0.9571    1.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3735   -0.9732    1.9842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3474   -0.2251    3.1589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1992   -1.8078    0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0002   -2.9197    0.2606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7802   -0.9086   -1.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0976   -1.6756   -2.1755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6830    0.0669   -1.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1480    1.1294   -2.1570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2536    1.8151   -0.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0116    2.3926   -0.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2099    3.8600   -0.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0282    4.1271   -1.6291 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9935    4.3984    0.8102 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1027    1.5472   -0.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658    0.1912    0.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0194   -0.6500    0.2149 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3849   -0.3889    0.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9692   -1.1458   -0.7754 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3420   -1.0086   -0.8198 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8388   -1.9659   -1.9072 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4944   -3.2781   -1.6062 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0249   -1.4361    0.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3749   -1.1199    0.3361 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4253   -0.7395    1.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8632   -1.3233    2.8214 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9180   -0.7887    1.6015 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4576   -2.0239    2.0155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9159   -2.0657    1.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3319   -2.0833   -0.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3666   -2.3886   -0.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7922    1.5862   -0.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2717   -1.4346    1.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0985   -0.4718    1.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7531   -2.0012    2.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5378    0.7273    2.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2051   -2.1424   -0.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9381   -2.7338   -0.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6805   -0.3748   -0.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2999   -2.1368   -2.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9656   -0.5102   -2.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3686    1.7043   -2.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0645    2.5202   -0.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7837    4.3360   -0.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7888    5.1092   -2.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8986    3.3398   -2.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1271    4.1301   -1.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5435    5.2979    0.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2652    4.6013    1.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6606    3.5806    1.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0835    1.9921   -0.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5672    0.6874    0.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6075    0.0139   -1.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9247   -1.8365   -2.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3327   -1.7318   -2.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6028   -3.5331   -1.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9239   -2.5416    0.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8191   -0.9416    1.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8005    0.3129    1.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6064   -1.9384    2.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5500   -0.0254    2.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6973   -2.2869    1.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
  3 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 17 21  1  0
 21 22  2  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  2  1  0
 33 24  1  0
 14  5  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  5 38  1  0
  7 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
 10 43  1  0
 11 44  1  0
 12 45  1  0
 13 46  1  0
 14 47  1  0
 15 48  1  0
 16 49  1  0
 18 50  1  0
 19 51  1  0
 19 52  1  0
 19 53  1  0
 20 54  1  0
 20 55  1  0
 20 56  1  0
 21 57  1  0
 24 58  1  0
 26 59  1  0
 27 60  1  0
 27 61  1  0
 28 62  1  0
 29 63  1  0
 30 64  1  0
 31 65  1  0
 32 66  1  0
 33 67  1  0
 34 68  1  0
M  END

  Mrv0541 05061311042D          

 34 36  0  0  0  0            999 V2000
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    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
    2.8579    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
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    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
    2.1434    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
    2.8579    2.4750    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
    5.7158    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
    5.7158    3.3000    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
    5.0013    3.7125    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
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    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
   -2.1434    3.7125    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
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  2  0  0  0  0
 10  5  1  0  0  0  0
 10  8  1  0  0  0  0
 11  4  1  0  0  0  0
 11  9  2  0  0  0  0
 12  5  2  0  0  0  0
 12  9  1  0  0  0  0
 13  6  1  0  0  0  0
 14  7  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  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 20  1  0  0  0  0
 23  6  1  0  0  0  0
 24  7  1  0  0  0  0
 25 15  1  0  0  0  0
 26 16  1  0  0  0  0
 27 17  1  0  0  0  0
 28 18  1  0  0  0  0
 29 19  1  0  0  0  0
 30 20  1  0  0  0  0
 31 11  1  0  0  0  0
 31 21  1  0  0  0  0
 32 12  1  0  0  0  0
 32 22  1  0  0  0  0
 33 13  1  0  0  0  0
 33 21  1  0  0  0  0
 34 14  1  0  0  0  0
 34 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039386

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C1=CC(OC2OC(CO)C(O)C(O)C2O)=C(C)C(OC2OC(CO)C(O)C(O)C2O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H34O12/c1-8(2)10-4-11(31-21-19(29)17(27)15(25)13(6-23)33-21)9(3)12(5-10)32-22-20(30)18(28)16(26)14(7-24)34-22/h4-5,8,13-30H,6-7H2,1-3H3

> <INCHI_KEY>
STVIMSVCYHRGIY-UHFFFAOYSA-N

> <FORMULA>
C22H34O12

> <MOLECULAR_WEIGHT>
490.4982

> <EXACT_MASS>
490.205026552

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
49.38936240692832

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(hydroxymethyl)-6-[2-methyl-5-(propan-2-yl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenoxy]oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.98

> <JCHEM_LOGP>
-1.4115904739999992

> <ALOGPS_LOGS>
-1.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.421299338215949

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.899096694646003

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092344899669

> <JCHEM_POLAR_SURFACE_AREA>
198.75999999999996

> <JCHEM_REFRACTIVITY>
113.54059999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.36e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(hydroxymethyl)-6-(5-isopropyl-2-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenoxy)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039386
     RDKit          3D
Cymorcin diglucoside
 68 70  0  0  0  0  0  0  0  0999 V2000
   -0.5222   -1.8130    0.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3057   -0.3368    0.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4524    0.4592   -0.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7036   -0.1235   -0.0352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9414    0.4988   -0.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7416    0.3623    0.9729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0334   -0.9571    1.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3735   -0.9732    1.9842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3474   -0.2251    3.1589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1992   -1.8078    0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0002   -2.9197    0.2606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7802   -0.9086   -1.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0976   -1.6756   -2.1755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6830    0.0669   -1.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1480    1.1294   -2.1570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2536    1.8151   -0.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0116    2.3926   -0.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2099    3.8600   -0.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0282    4.1271   -1.6291 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9935    4.3984    0.8102 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1027    1.5472   -0.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658    0.1912    0.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0194   -0.6500    0.2149 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3849   -0.3889    0.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9692   -1.1458   -0.7754 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3420   -1.0086   -0.8198 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8388   -1.9659   -1.9072 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4944   -3.2781   -1.6062 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0249   -1.4361    0.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3749   -1.1199    0.3361 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4253   -0.7395    1.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8632   -1.3233    2.8214 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9180   -0.7887    1.6015 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4576   -2.0239    2.0155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9159   -2.0657    1.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3319   -2.0833   -0.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3666   -2.3886   -0.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7922    1.5862   -0.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2717   -1.4346    1.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0985   -0.4718    1.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7531   -2.0012    2.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5378    0.7273    2.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2051   -2.1424   -0.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9381   -2.7338   -0.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6805   -0.3748   -0.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2999   -2.1368   -2.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9656   -0.5102   -2.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3686    1.7043   -2.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0645    2.5202   -0.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7837    4.3360   -0.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7888    5.1092   -2.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8986    3.3398   -2.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1271    4.1301   -1.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5435    5.2979    0.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2652    4.6013    1.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6606    3.5806    1.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0835    1.9921   -0.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5672    0.6874    0.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6075    0.0139   -1.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9247   -1.8365   -2.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3327   -1.7318   -2.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6028   -3.5331   -1.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9239   -2.5416    0.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8191   -0.9416    1.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8005    0.3129    1.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6064   -1.9384    2.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5500   -0.0254    2.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6973   -2.2869    1.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
  3 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 17 21  1  0
 21 22  2  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  2  1  0
 33 24  1  0
 14  5  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  5 38  1  0
  7 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
 10 43  1  0
 11 44  1  0
 12 45  1  0
 13 46  1  0
 14 47  1  0
 15 48  1  0
 16 49  1  0
 18 50  1  0
 19 51  1  0
 19 52  1  0
 19 53  1  0
 20 54  1  0
 20 55  1  0
 20 56  1  0
 21 57  1  0
 24 58  1  0
 26 59  1  0
 27 60  1  0
 27 61  1  0
 28 62  1  0
 29 63  1  0
 30 64  1  0
 31 65  1  0
 32 66  1  0
 33 67  1  0
 34 68  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001   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       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.667   9.240   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      13.337   4.620   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -4.001   6.930   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      12.003   6.930   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -4.001   3.850   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       9.336   8.470   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       6.668   6.930   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       9.336   3.850   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2    8                                                            
CONECT    3    9                                                            
CONECT    4   10   11                                                       
CONECT    5   10   12                                                       
CONECT    6   13   23                                                       
CONECT    7   14   24                                                       
CONECT    8    1    2   10                                                  
CONECT    9    3   11   12                                                  
CONECT   10    4    5    8                                                  
CONECT   11    4    9   31                                                  
CONECT   12    5    9   32                                                  
CONECT   13    6   15   33                                                  
CONECT   14    7   16   34                                                  
CONECT   15   13   17   25                                                  
CONECT   16   14   18   26                                                  
CONECT   17   15   19   27                                                  
CONECT   18   16   20   28                                                  
CONECT   19   17   21   29                                                  
CONECT   20   18   22   30                                                  
CONECT   21   19   31   33                                                  
CONECT   22   20   32   34                                                  
CONECT   23    6                                                            
CONECT   24    7                                                            
CONECT   25   15                                                            
CONECT   26   16                                                            
CONECT   27   17                                                            
CONECT   28   18                                                            
CONECT   29   19                                                            
CONECT   30   20                                                            
CONECT   31   11   21                                                       
CONECT   32   12   22                                                       
CONECT   33   13   21                                                       
CONECT   34   14   22                                                       
MASTER        0    0    0    0    0    0    0    0   34    0   72    0
END

COMPND    HMDB0039386
HETATM    1  C1  UNL     1      -0.522  -1.813   0.249  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.306  -0.337   0.086  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.452   0.459  -0.053  1.00  0.00           C  
HETATM    4  O1  UNL     1      -2.704  -0.124  -0.035  1.00  0.00           O  
HETATM    5  C4  UNL     1      -3.941   0.499  -0.157  1.00  0.00           C  
HETATM    6  O2  UNL     1      -4.742   0.362   0.973  1.00  0.00           O  
HETATM    7  C5  UNL     1      -5.033  -0.957   1.275  1.00  0.00           C  
HETATM    8  C6  UNL     1      -6.374  -0.973   1.984  1.00  0.00           C  
HETATM    9  O3  UNL     1      -6.347  -0.225   3.159  1.00  0.00           O  
HETATM   10  C7  UNL     1      -5.199  -1.808   0.031  1.00  0.00           C  
HETATM   11  O4  UNL     1      -6.000  -2.920   0.261  1.00  0.00           O  
HETATM   12  C8  UNL     1      -5.780  -0.909  -1.043  1.00  0.00           C  
HETATM   13  O5  UNL     1      -6.098  -1.676  -2.175  1.00  0.00           O  
HETATM   14  C9  UNL     1      -4.683   0.067  -1.416  1.00  0.00           C  
HETATM   15  O6  UNL     1      -5.148   1.129  -2.157  1.00  0.00           O  
HETATM   16  C10 UNL     1      -1.254   1.815  -0.203  1.00  0.00           C  
HETATM   17  C11 UNL     1       0.012   2.393  -0.219  1.00  0.00           C  
HETATM   18  C12 UNL     1       0.210   3.860  -0.382  1.00  0.00           C  
HETATM   19  C13 UNL     1       1.028   4.127  -1.629  1.00  0.00           C  
HETATM   20  C14 UNL     1       0.994   4.398   0.810  1.00  0.00           C  
HETATM   21  C15 UNL     1       1.103   1.547  -0.077  1.00  0.00           C  
HETATM   22  C16 UNL     1       0.966   0.191   0.075  1.00  0.00           C  
HETATM   23  O7  UNL     1       2.019  -0.650   0.215  1.00  0.00           O  
HETATM   24  C17 UNL     1       3.385  -0.389   0.239  1.00  0.00           C  
HETATM   25  O8  UNL     1       3.969  -1.146  -0.775  1.00  0.00           O  
HETATM   26  C18 UNL     1       5.342  -1.009  -0.820  1.00  0.00           C  
HETATM   27  C19 UNL     1       5.839  -1.966  -1.907  1.00  0.00           C  
HETATM   28  O9  UNL     1       5.494  -3.278  -1.606  1.00  0.00           O  
HETATM   29  C20 UNL     1       6.025  -1.436   0.460  1.00  0.00           C  
HETATM   30  O10 UNL     1       7.375  -1.120   0.336  1.00  0.00           O  
HETATM   31  C21 UNL     1       5.425  -0.740   1.650  1.00  0.00           C  
HETATM   32  O11 UNL     1       5.863  -1.323   2.821  1.00  0.00           O  
HETATM   33  C22 UNL     1       3.918  -0.789   1.602  1.00  0.00           C  
HETATM   34  O12 UNL     1       3.458  -2.024   2.015  1.00  0.00           O  
HETATM   35  H1  UNL     1      -0.916  -2.066   1.246  1.00  0.00           H  
HETATM   36  H2  UNL     1      -1.332  -2.083  -0.486  1.00  0.00           H  
HETATM   37  H3  UNL     1       0.367  -2.389  -0.047  1.00  0.00           H  
HETATM   38  H4  UNL     1      -3.792   1.586  -0.278  1.00  0.00           H  
HETATM   39  H5  UNL     1      -4.272  -1.435   1.929  1.00  0.00           H  
HETATM   40  H6  UNL     1      -7.098  -0.472   1.309  1.00  0.00           H  
HETATM   41  H7  UNL     1      -6.753  -2.001   2.143  1.00  0.00           H  
HETATM   42  H8  UNL     1      -6.538   0.727   2.985  1.00  0.00           H  
HETATM   43  H9  UNL     1      -4.205  -2.142  -0.274  1.00  0.00           H  
HETATM   44  H10 UNL     1      -6.938  -2.734  -0.045  1.00  0.00           H  
HETATM   45  H11 UNL     1      -6.680  -0.375  -0.685  1.00  0.00           H  
HETATM   46  H12 UNL     1      -5.300  -2.137  -2.517  1.00  0.00           H  
HETATM   47  H13 UNL     1      -3.966  -0.510  -2.056  1.00  0.00           H  
HETATM   48  H14 UNL     1      -4.369   1.704  -2.365  1.00  0.00           H  
HETATM   49  H15 UNL     1      -2.064   2.520  -0.317  1.00  0.00           H  
HETATM   50  H16 UNL     1      -0.784   4.336  -0.476  1.00  0.00           H  
HETATM   51  H17 UNL     1       0.789   5.109  -2.079  1.00  0.00           H  
HETATM   52  H18 UNL     1       0.899   3.340  -2.398  1.00  0.00           H  
HETATM   53  H19 UNL     1       2.127   4.130  -1.373  1.00  0.00           H  
HETATM   54  H20 UNL     1       1.544   5.298   0.513  1.00  0.00           H  
HETATM   55  H21 UNL     1       0.265   4.601   1.620  1.00  0.00           H  
HETATM   56  H22 UNL     1       1.661   3.581   1.171  1.00  0.00           H  
HETATM   57  H23 UNL     1       2.084   1.992  -0.090  1.00  0.00           H  
HETATM   58  H24 UNL     1       3.567   0.687   0.120  1.00  0.00           H  
HETATM   59  H25 UNL     1       5.608   0.014  -1.133  1.00  0.00           H  
HETATM   60  H26 UNL     1       6.925  -1.836  -2.095  1.00  0.00           H  
HETATM   61  H27 UNL     1       5.333  -1.732  -2.886  1.00  0.00           H  
HETATM   62  H28 UNL     1       4.603  -3.533  -1.921  1.00  0.00           H  
HETATM   63  H29 UNL     1       5.924  -2.542   0.524  1.00  0.00           H  
HETATM   64  H30 UNL     1       7.819  -0.942   1.195  1.00  0.00           H  
HETATM   65  H31 UNL     1       5.800   0.313   1.650  1.00  0.00           H  
HETATM   66  H32 UNL     1       6.606  -1.938   2.611  1.00  0.00           H  
HETATM   67  H33 UNL     1       3.550  -0.025   2.329  1.00  0.00           H  
HETATM   68  H34 UNL     1       2.697  -2.287   1.434  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3    3   22
CONECT    3    4   16
CONECT    4    5
CONECT    5    6   14   38
CONECT    6    7
CONECT    7    8   10   39
CONECT    8    9   40   41
CONECT    9   42
CONECT   10   11   12   43
CONECT   11   44
CONECT   12   13   14   45
CONECT   13   46
CONECT   14   15   47
CONECT   15   48
CONECT   16   17   17   49
CONECT   17   18   21
CONECT   18   19   20   50
CONECT   19   51   52   53
CONECT   20   54   55   56
CONECT   21   22   22   57
CONECT   22   23
CONECT   23   24
CONECT   24   25   33   58
CONECT   25   26
CONECT   26   27   29   59
CONECT   27   28   60   61
CONECT   28   62
CONECT   29   30   31   63
CONECT   30   64
CONECT   31   32   33   65
CONECT   32   66
CONECT   33   34   67
CONECT   34   68
END

HMDB0039386
     RDKit          3D
Cymorcin diglucoside
 68 70  0  0  0  0  0  0  0  0999 V2000
   -0.5222   -1.8130    0.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3057   -0.3368    0.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4524    0.4592   -0.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7036   -0.1235   -0.0352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9414    0.4988   -0.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7416    0.3623    0.9729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0334   -0.9571    1.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3735   -0.9732    1.9842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3474   -0.2251    3.1589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1992   -1.8078    0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0002   -2.9197    0.2606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7802   -0.9086   -1.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0976   -1.6756   -2.1755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6830    0.0669   -1.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1480    1.1294   -2.1570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2536    1.8151   -0.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0116    2.3926   -0.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2099    3.8600   -0.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0282    4.1271   -1.6291 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9935    4.3984    0.8102 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1027    1.5472   -0.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658    0.1912    0.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0194   -0.6500    0.2149 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3849   -0.3889    0.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9692   -1.1458   -0.7754 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3420   -1.0086   -0.8198 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8388   -1.9659   -1.9072 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4944   -3.2781   -1.6062 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0249   -1.4361    0.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3749   -1.1199    0.3361 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4253   -0.7395    1.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8632   -1.3233    2.8214 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9180   -0.7887    1.6015 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4576   -2.0239    2.0155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9159   -2.0657    1.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3319   -2.0833   -0.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3666   -2.3886   -0.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7922    1.5862   -0.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2717   -1.4346    1.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0985   -0.4718    1.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7531   -2.0012    2.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5378    0.7273    2.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2051   -2.1424   -0.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9381   -2.7338   -0.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6805   -0.3748   -0.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2999   -2.1368   -2.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9656   -0.5102   -2.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3686    1.7043   -2.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0645    2.5202   -0.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7837    4.3360   -0.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7888    5.1092   -2.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8986    3.3398   -2.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1271    4.1301   -1.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5435    5.2979    0.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2652    4.6013    1.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6606    3.5806    1.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0835    1.9921   -0.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5672    0.6874    0.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6075    0.0139   -1.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9247   -1.8365   -2.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3327   -1.7318   -2.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6028   -3.5331   -1.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9239   -2.5416    0.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8191   -0.9416    1.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8005    0.3129    1.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6064   -1.9384    2.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5500   -0.0254    2.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6973   -2.2869    1.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
  3 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 17 21  1  0
 21 22  2  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  2  1  0
 33 24  1  0
 14  5  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  5 38  1  0
  7 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
 10 43  1  0
 11 44  1  0
 12 45  1  0
 13 46  1  0
 14 47  1  0
 15 48  1  0
 16 49  1  0
 18 50  1  0
 19 51  1  0
 19 52  1  0
 19 53  1  0
 20 54  1  0
 20 55  1  0
 20 56  1  0
 21 57  1  0
 24 58  1  0
 26 59  1  0
 27 60  1  0
 27 61  1  0
 28 62  1  0
 29 63  1  0
 30 64  1  0
 31 65  1  0
 32 66  1  0
 33 67  1  0
 34 68  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₂H₃₄O₁₂

Average Molecular Weight

490.4982

Monoisotopic Molecular Weight

490.205026552

IUPAC Name

2-(hydroxymethyl)-6-[2-methyl-5-(propan-2-yl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenoxy]oxane-3,4,5-triol

Traditional Name

2-(hydroxymethyl)-6-(5-isopropyl-2-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenoxy)oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

CC(C)C1=CC(OC2OC(CO)C(O)C(O)C2O)=C(C)C(OC2OC(CO)C(O)C(O)C2O)=C1

InChI Identifier

InChI=1S/C22H34O12/c1-8(2)10-4-11(31-21-19(29)17(27)15(25)13(6-23)33-21)9(3)12(5-10)32-22-20(30)18(28)16(26)14(7-24)34-22/h4-5,8,13-30H,6-7H2,1-3H3

InChI Key

STVIMSVCYHRGIY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
O-glycosyl compound
P-cymene
Aromatic monoterpenoid
Monocyclic monoterpenoid
Monoterpenoid
Cumene
Phenylpropane
Phenoxy compound
Phenol ether
Toluene
Oxane
Benzenoid
Monosaccharide
Monocyclic benzene moiety
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Polyol
Alcohol
Hydrocarbon derivative
Primary alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Source

Endogenous

Endogenous (HMDB: HMDB0039386)

Exogenous

Food

Food (HMDB: HMDB0039386)

Exogenous (HMDB: HMDB0039386)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0039386)

Role

Biological role

Energy source (HMDB: HMDB0039386)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0039386)

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	8.36 g/L	ALOGPS
logP	-0.98	ALOGPS
logP	-1.4	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	11.9	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	198.76 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	113.54 m³·mol⁻¹	ChemAxon
Polarizability	49.39 Å³	ChemAxon
Number of Rings	3	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]+	211.992	31661259
DarkChem	[M-H]-	206.013	31661259
DeepCCS	[M+H]+	211.881	30932474
DeepCCS	[M-H]-	209.52	30932474
DeepCCS	[M-2H]-	242.404	30932474
DeepCCS	[M+Na]+	217.972	30932474
AllCCS	[M+H]+	214.1	32859911
AllCCS	[M+H-H2O]+	212.3	32859911
AllCCS	[M+NH4]+	215.7	32859911
AllCCS	[M+Na]+	216.1	32859911
AllCCS	[M-H]-	206.8	32859911
AllCCS	[M+Na-2H]-	208.2	32859911
AllCCS	[M+HCOO]-	209.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cymorcin diglucoside	CC(C)C1=CC(OC2OC(CO)C(O)C(O)C2O)=C(C)C(OC2OC(CO)C(O)C(O)C2O)=C1	3568.6	Standard polar	33892256
Cymorcin diglucoside	CC(C)C1=CC(OC2OC(CO)C(O)C(O)C2O)=C(C)C(OC2OC(CO)C(O)C(O)C2O)=C1	4149.3	Standard non polar	33892256
Cymorcin diglucoside	CC(C)C1=CC(OC2OC(CO)C(O)C(O)C2O)=C(C)C(OC2OC(CO)C(O)C(O)C2O)=C1	4095.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cymorcin diglucoside,1TMS,isomer #1	CC1=C(OC2OC(CO)C(O)C(O)C2O)C=C(C(C)C)C=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	3946.4	Semi standard non polar	33892256
Cymorcin diglucoside,1TMS,isomer #2	CC1=C(OC2OC(CO)C(O)C(O)C2O)C=C(C(C)C)C=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	3949.9	Semi standard non polar	33892256
Cymorcin diglucoside,1TMS,isomer #3	CC1=C(OC2OC(CO)C(O)C(O)C2O)C=C(C(C)C)C=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	3921.3	Semi standard non polar	33892256
Cymorcin diglucoside,1TMS,isomer #4	CC1=C(OC2OC(CO)C(O)C(O)C2O)C=C(C(C)C)C=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	3946.3	Semi standard non polar	33892256
Cymorcin diglucoside,2TMS,isomer #1	CC1=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C=C(C(C)C)C=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	3848.3	Semi standard non polar	33892256
Cymorcin diglucoside,2TMS,isomer #10	CC1=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C=C(C(C)C)C=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	3913.5	Semi standard non polar	33892256
Cymorcin diglucoside,2TMS,isomer #11	CC1=C(OC2OC(CO)C(O)C(O)C2O)C=C(C(C)C)C=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3901.3	Semi standard non polar	33892256
Cymorcin diglucoside,2TMS,isomer #12	CC1=C(OC2OC(CO)C(O)C(O)C2O)C=C(C(C)C)C=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3898.2	Semi standard non polar	33892256
Cymorcin diglucoside,2TMS,isomer #13	CC1=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C=C(C(C)C)C=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	3829.4	Semi standard non polar	33892256
Cymorcin diglucoside,2TMS,isomer #14	CC1=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C=C(C(C)C)C=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	3874.8	Semi standard non polar	33892256
Cymorcin diglucoside,2TMS,isomer #15	CC1=C(OC2OC(CO)C(O)C(O)C2O)C=C(C(C)C)C=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3915.3	Semi standard non polar	33892256
Cymorcin diglucoside,2TMS,isomer #16	CC1=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C=C(C(C)C)C=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	3921.5	Semi standard non polar	33892256
Cymorcin diglucoside,2TMS,isomer #2	CC1=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C=C(C(C)C)C=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	3878.3	Semi standard non polar	33892256
Cymorcin diglucoside,2TMS,isomer #3	CC1=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C=C(C(C)C)C=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	3845.2	Semi standard non polar	33892256
Cymorcin diglucoside,2TMS,isomer #4	CC1=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C=C(C(C)C)C=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	3882.9	Semi standard non polar	33892256
Cymorcin diglucoside,2TMS,isomer #5	CC1=C(OC2OC(CO)C(O)C(O)C2O)C=C(C(C)C)C=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3897.5	Semi standard non polar	33892256
Cymorcin diglucoside,2TMS,isomer #6	CC1=C(OC2OC(CO)C(O)C(O)C2O)C=C(C(C)C)C=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3858.1	Semi standard non polar	33892256
Cymorcin diglucoside,2TMS,isomer #7	CC1=C(OC2OC(CO)C(O)C(O)C2O)C=C(C(C)C)C=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3904.5	Semi standard non polar	33892256
Cymorcin diglucoside,2TMS,isomer #8	CC1=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C=C(C(C)C)C=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	3908.8	Semi standard non polar	33892256
Cymorcin diglucoside,2TMS,isomer #9	CC1=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C=C(C(C)C)C=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	3870.4	Semi standard non polar	33892256
Cymorcin diglucoside,3TMS,isomer #1	CC1=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C=C(C(C)C)C=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3774.0	Semi standard non polar	33892256
Cymorcin diglucoside,3TMS,isomer #10	CC1=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C=C(C(C)C)C=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3701.7	Semi standard non polar	33892256
Cymorcin diglucoside,3TMS,isomer #11	CC1=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C=C(C(C)C)C=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3779.6	Semi standard non polar	33892256
Cymorcin diglucoside,3TMS,isomer #12	CC1=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C=C(C(C)C)C=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3812.0	Semi standard non polar	33892256
Cymorcin diglucoside,3TMS,isomer #13	CC1=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C=C(C(C)C)C=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	3831.1	Semi standard non polar	33892256
Cymorcin diglucoside,3TMS,isomer #14	CC1=C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C=C(C(C)C)C=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	3775.0	Semi standard non polar	33892256
Cymorcin diglucoside,3TMS,isomer #15	CC1=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C=C(C(C)C)C=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3855.8	Semi standard non polar	33892256
Cymorcin diglucoside,3TMS,isomer #16	CC1=C(OC2OC(CO)C(O)C(O)C2O)C=C(C(C)C)C=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3778.3	Semi standard non polar	33892256
Cymorcin diglucoside,3TMS,isomer #17	CC1=C(OC2OC(CO)C(O)C(O)C2O)C=C(C(C)C)C=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3822.1	Semi standard non polar	33892256
Cymorcin diglucoside,3TMS,isomer #18	CC1=C(OC2OC(CO)C(O)C(O)C2O)C=C(C(C)C)C=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3812.5	Semi standard non polar	33892256
Cymorcin diglucoside,3TMS,isomer #19	CC1=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C=C(C(C)C)C=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3835.4	Semi standard non polar	33892256
Cymorcin diglucoside,3TMS,isomer #2	CC1=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C=C(C(C)C)C=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3730.5	Semi standard non polar	33892256
Cymorcin diglucoside,3TMS,isomer #20	CC1=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C=C(C(C)C)C=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3858.9	Semi standard non polar	33892256
Cymorcin diglucoside,3TMS,isomer #21	CC1=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C=C(C(C)C)C=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3760.1	Semi standard non polar	33892256
Cymorcin diglucoside,3TMS,isomer #22	CC1=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C=C(C(C)C)C=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3787.7	Semi standard non polar	33892256
Cymorcin diglucoside,3TMS,isomer #23	CC1=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C=C(C(C)C)C=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3882.3	Semi standard non polar	33892256
Cymorcin diglucoside,3TMS,isomer #24	CC1=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C(C(C)C)C=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	3848.5	Semi standard non polar	33892256
Cymorcin diglucoside,3TMS,isomer #25	CC1=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C=C(C(C)C)C=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3869.8	Semi standard non polar	33892256
Cymorcin diglucoside,3TMS,isomer #26	CC1=C(OC2OC(CO)C(O)C(O)C2O)C=C(C(C)C)C=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3893.3	Semi standard non polar	33892256
Cymorcin diglucoside,3TMS,isomer #27	CC1=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C=C(C(C)C)C=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3804.4	Semi standard non polar	33892256
Cymorcin diglucoside,3TMS,isomer #28	CC1=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C=C(C(C)C)C=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3893.0	Semi standard non polar	33892256
Cymorcin diglucoside,3TMS,isomer #3	CC1=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C=C(C(C)C)C=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3794.7	Semi standard non polar	33892256
Cymorcin diglucoside,3TMS,isomer #4	CC1=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C=C(C(C)C)C=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3827.6	Semi standard non polar	33892256
Cymorcin diglucoside,3TMS,isomer #5	CC1=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C=C(C(C)C)C=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3770.8	Semi standard non polar	33892256
Cymorcin diglucoside,3TMS,isomer #6	CC1=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C=C(C(C)C)C=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3849.3	Semi standard non polar	33892256
Cymorcin diglucoside,3TMS,isomer #7	CC1=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C=C(C(C)C)C=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3777.2	Semi standard non polar	33892256
Cymorcin diglucoside,3TMS,isomer #8	CC1=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C=C(C(C)C)C=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3791.8	Semi standard non polar	33892256
Cymorcin diglucoside,3TMS,isomer #9	CC1=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C=C(C(C)C)C=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	3758.9	Semi standard non polar	33892256
Cymorcin diglucoside,4TMS,isomer #1	CC1=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C=C(C(C)C)C=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3687.6	Semi standard non polar	33892256
Cymorcin diglucoside,4TMS,isomer #10	CC1=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C=C(C(C)C)C=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3667.4	Semi standard non polar	33892256
Cymorcin diglucoside,4TMS,isomer #11	CC1=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C=C(C(C)C)C=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3717.1	Semi standard non polar	33892256
Cymorcin diglucoside,4TMS,isomer #12	CC1=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C=C(C(C)C)C=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3687.9	Semi standard non polar	33892256
Cymorcin diglucoside,4TMS,isomer #13	CC1=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C=C(C(C)C)C=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3753.7	Semi standard non polar	33892256
Cymorcin diglucoside,4TMS,isomer #14	CC1=C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C=C(C(C)C)C=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3602.1	Semi standard non polar	33892256
Cymorcin diglucoside,4TMS,isomer #15	CC1=C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C=C(C(C)C)C=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3653.8	Semi standard non polar	33892256
Cymorcin diglucoside,4TMS,isomer #16	CC1=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C=C(C(C)C)C=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3718.9	Semi standard non polar	33892256
Cymorcin diglucoside,4TMS,isomer #17	CC1=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C(C(C)C)C=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3702.2	Semi standard non polar	33892256
Cymorcin diglucoside,4TMS,isomer #18	CC1=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C=C(C(C)C)C=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3740.8	Semi standard non polar	33892256
Cymorcin diglucoside,4TMS,isomer #19	CC1=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C=C(C(C)C)C=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3709.4	Semi standard non polar	33892256
Cymorcin diglucoside,4TMS,isomer #2	CC1=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C=C(C(C)C)C=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3624.1	Semi standard non polar	33892256
Cymorcin diglucoside,4TMS,isomer #20	CC1=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C=C(C(C)C)C=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3607.3	Semi standard non polar	33892256
Cymorcin diglucoside,4TMS,isomer #21	CC1=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C=C(C(C)C)C=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3678.5	Semi standard non polar	33892256
Cymorcin diglucoside,4TMS,isomer #22	CC1=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C=C(C(C)C)C=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3690.9	Semi standard non polar	33892256
Cymorcin diglucoside,4TMS,isomer #23	CC1=C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C=C(C(C)C)C=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3620.8	Semi standard non polar	33892256
Cymorcin diglucoside,4TMS,isomer #24	CC1=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C=C(C(C)C)C=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3635.9	Semi standard non polar	33892256
Cymorcin diglucoside,4TMS,isomer #25	CC1=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C=C(C(C)C)C=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3722.5	Semi standard non polar	33892256
Cymorcin diglucoside,4TMS,isomer #26	CC1=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C(C(C)C)C=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	3704.3	Semi standard non polar	33892256
Cymorcin diglucoside,4TMS,isomer #27	CC1=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C=C(C(C)C)C=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3766.9	Semi standard non polar	33892256
Cymorcin diglucoside,4TMS,isomer #28	CC1=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C=C(C(C)C)C=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3733.0	Semi standard non polar	33892256
Cymorcin diglucoside,4TMS,isomer #29	CC1=C(OC2OC(CO)C(O)C(O)C2O)C=C(C(C)C)C=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3769.8	Semi standard non polar	33892256
Cymorcin diglucoside,4TMS,isomer #3	CC1=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C=C(C(C)C)C=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3718.8	Semi standard non polar	33892256
Cymorcin diglucoside,4TMS,isomer #30	CC1=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C(C(C)C)C=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3649.6	Semi standard non polar	33892256
Cymorcin diglucoside,4TMS,isomer #31	CC1=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C(C(C)C)C=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3696.2	Semi standard non polar	33892256
Cymorcin diglucoside,4TMS,isomer #32	CC1=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C=C(C(C)C)C=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3750.7	Semi standard non polar	33892256
Cymorcin diglucoside,4TMS,isomer #33	CC1=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C(C(C)C)C=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3739.1	Semi standard non polar	33892256
Cymorcin diglucoside,4TMS,isomer #34	CC1=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C(C(C)C)C=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3675.1	Semi standard non polar	33892256
Cymorcin diglucoside,4TMS,isomer #35	CC1=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C=C(C(C)C)C=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3670.9	Semi standard non polar	33892256
Cymorcin diglucoside,4TMS,isomer #36	CC1=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C(C(C)C)C=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3722.9	Semi standard non polar	33892256
Cymorcin diglucoside,4TMS,isomer #37	CC1=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C=C(C(C)C)C=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3764.3	Semi standard non polar	33892256
Cymorcin diglucoside,4TMS,isomer #38	CC1=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C(C(C)C)C=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3702.3	Semi standard non polar	33892256
Cymorcin diglucoside,4TMS,isomer #4	CC1=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C=C(C(C)C)C=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3663.0	Semi standard non polar	33892256
Cymorcin diglucoside,4TMS,isomer #5	CC1=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C=C(C(C)C)C=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3732.3	Semi standard non polar	33892256
Cymorcin diglucoside,4TMS,isomer #6	CC1=C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C=C(C(C)C)C=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3570.0	Semi standard non polar	33892256
Cymorcin diglucoside,4TMS,isomer #7	CC1=C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C=C(C(C)C)C=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3656.5	Semi standard non polar	33892256
Cymorcin diglucoside,4TMS,isomer #8	CC1=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C=C(C(C)C)C=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3692.9	Semi standard non polar	33892256
Cymorcin diglucoside,4TMS,isomer #9	CC1=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C=C(C(C)C)C=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3746.7	Semi standard non polar	33892256
Cymorcin diglucoside,5TMS,isomer #1	CC1=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C=C(C(C)C)C=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3579.9	Semi standard non polar	33892256
Cymorcin diglucoside,5TMS,isomer #10	CC1=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C=C(C(C)C)C=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3623.2	Semi standard non polar	33892256
Cymorcin diglucoside,5TMS,isomer #11	CC1=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C(C(C)C)C=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3560.8	Semi standard non polar	33892256
Cymorcin diglucoside,5TMS,isomer #12	CC1=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C(C(C)C)C=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3610.9	Semi standard non polar	33892256
Cymorcin diglucoside,5TMS,isomer #13	CC1=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C=C(C(C)C)C=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3615.8	Semi standard non polar	33892256
Cymorcin diglucoside,5TMS,isomer #14	CC1=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C(C(C)C)C=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3590.6	Semi standard non polar	33892256
Cymorcin diglucoside,5TMS,isomer #15	CC1=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C(C(C)C)C=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3648.2	Semi standard non polar	33892256
Cymorcin diglucoside,5TMS,isomer #16	CC1=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C=C(C(C)C)C=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3667.2	Semi standard non polar	33892256
Cymorcin diglucoside,5TMS,isomer #17	CC1=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C(C(C)C)C=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3583.5	Semi standard non polar	33892256
Cymorcin diglucoside,5TMS,isomer #18	CC1=C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C=C(C(C)C)C=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3566.9	Semi standard non polar	33892256
Cymorcin diglucoside,5TMS,isomer #19	CC1=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C(C(C)C)C=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3618.9	Semi standard non polar	33892256
Cymorcin diglucoside,5TMS,isomer #2	CC1=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C=C(C(C)C)C=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3633.9	Semi standard non polar	33892256
Cymorcin diglucoside,5TMS,isomer #20	CC1=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C=C(C(C)C)C=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3645.2	Semi standard non polar	33892256
Cymorcin diglucoside,5TMS,isomer #21	CC1=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C(C(C)C)C=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3577.1	Semi standard non polar	33892256
Cymorcin diglucoside,5TMS,isomer #22	CC1=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C=C(C(C)C)C=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3617.2	Semi standard non polar	33892256
Cymorcin diglucoside,5TMS,isomer #23	CC1=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C(C(C)C)C=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3631.9	Semi standard non polar	33892256
Cymorcin diglucoside,5TMS,isomer #24	CC1=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C(C(C)C)C=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3601.4	Semi standard non polar	33892256
Cymorcin diglucoside,5TMS,isomer #25	CC1=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C=C(C(C)C)C=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3683.7	Semi standard non polar	33892256
Cymorcin diglucoside,5TMS,isomer #26	CC1=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C(C(C)C)C=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3607.4	Semi standard non polar	33892256
Cymorcin diglucoside,5TMS,isomer #27	CC1=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C(C(C)C)C=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3643.9	Semi standard non polar	33892256
Cymorcin diglucoside,5TMS,isomer #28	CC1=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C(C(C)C)C=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3627.8	Semi standard non polar	33892256
Cymorcin diglucoside,5TMS,isomer #3	CC1=C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C=C(C(C)C)C=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3542.7	Semi standard non polar	33892256
Cymorcin diglucoside,5TMS,isomer #4	CC1=C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C=C(C(C)C)C=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3592.9	Semi standard non polar	33892256
Cymorcin diglucoside,5TMS,isomer #5	CC1=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C=C(C(C)C)C=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3599.8	Semi standard non polar	33892256
Cymorcin diglucoside,5TMS,isomer #6	CC1=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C(C(C)C)C=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3599.7	Semi standard non polar	33892256
Cymorcin diglucoside,5TMS,isomer #7	CC1=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C=C(C(C)C)C=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3659.4	Semi standard non polar	33892256
Cymorcin diglucoside,5TMS,isomer #8	CC1=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C=C(C(C)C)C=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3653.9	Semi standard non polar	33892256
Cymorcin diglucoside,5TMS,isomer #9	CC1=C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C=C(C(C)C)C=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3557.4	Semi standard non polar	33892256
Cymorcin diglucoside,1TBDMS,isomer #1	CC1=C(OC2OC(CO)C(O)C(O)C2O)C=C(C(C)C)C=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4138.9	Semi standard non polar	33892256
Cymorcin diglucoside,1TBDMS,isomer #2	CC1=C(OC2OC(CO)C(O)C(O)C2O)C=C(C(C)C)C=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4184.0	Semi standard non polar	33892256
Cymorcin diglucoside,1TBDMS,isomer #3	CC1=C(OC2OC(CO)C(O)C(O)C2O)C=C(C(C)C)C=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4160.5	Semi standard non polar	33892256
Cymorcin diglucoside,1TBDMS,isomer #4	CC1=C(OC2OC(CO)C(O)C(O)C2O)C=C(C(C)C)C=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4182.2	Semi standard non polar	33892256
Cymorcin diglucoside,2TBDMS,isomer #1	CC1=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C=C(C(C)C)C=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4220.0	Semi standard non polar	33892256
Cymorcin diglucoside,2TBDMS,isomer #10	CC1=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C(C(C)C)C=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4311.3	Semi standard non polar	33892256
Cymorcin diglucoside,2TBDMS,isomer #11	CC1=C(OC2OC(CO)C(O)C(O)C2O)C=C(C(C)C)C=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4282.9	Semi standard non polar	33892256
Cymorcin diglucoside,2TBDMS,isomer #12	CC1=C(OC2OC(CO)C(O)C(O)C2O)C=C(C(C)C)C=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4292.5	Semi standard non polar	33892256
Cymorcin diglucoside,2TBDMS,isomer #13	CC1=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C(C(C)C)C=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4249.7	Semi standard non polar	33892256
Cymorcin diglucoside,2TBDMS,isomer #14	CC1=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C(C(C)C)C=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4274.3	Semi standard non polar	33892256
Cymorcin diglucoside,2TBDMS,isomer #15	CC1=C(OC2OC(CO)C(O)C(O)C2O)C=C(C(C)C)C=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4307.6	Semi standard non polar	33892256
Cymorcin diglucoside,2TBDMS,isomer #16	CC1=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C(C(C)C)C=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4306.0	Semi standard non polar	33892256
Cymorcin diglucoside,2TBDMS,isomer #2	CC1=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C=C(C(C)C)C=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4266.8	Semi standard non polar	33892256
Cymorcin diglucoside,2TBDMS,isomer #3	CC1=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C=C(C(C)C)C=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4236.7	Semi standard non polar	33892256
Cymorcin diglucoside,2TBDMS,isomer #4	CC1=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C=C(C(C)C)C=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4256.2	Semi standard non polar	33892256
Cymorcin diglucoside,2TBDMS,isomer #5	CC1=C(OC2OC(CO)C(O)C(O)C2O)C=C(C(C)C)C=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4271.6	Semi standard non polar	33892256
Cymorcin diglucoside,2TBDMS,isomer #6	CC1=C(OC2OC(CO)C(O)C(O)C2O)C=C(C(C)C)C=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4256.0	Semi standard non polar	33892256
Cymorcin diglucoside,2TBDMS,isomer #7	CC1=C(OC2OC(CO)C(O)C(O)C2O)C=C(C(C)C)C=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4284.8	Semi standard non polar	33892256
Cymorcin diglucoside,2TBDMS,isomer #8	CC1=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C(C(C)C)C=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4315.4	Semi standard non polar	33892256
Cymorcin diglucoside,2TBDMS,isomer #9	CC1=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C(C(C)C)C=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4280.8	Semi standard non polar	33892256
Cymorcin diglucoside,3TBDMS,isomer #1	CC1=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C=C(C(C)C)C=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4340.9	Semi standard non polar	33892256
Cymorcin diglucoside,3TBDMS,isomer #10	CC1=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C(C(C)C)C=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4344.2	Semi standard non polar	33892256
Cymorcin diglucoside,3TBDMS,isomer #11	CC1=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C(C(C)C)C=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4361.3	Semi standard non polar	33892256
Cymorcin diglucoside,3TBDMS,isomer #12	CC1=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C=C(C(C)C)C=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4365.0	Semi standard non polar	33892256
Cymorcin diglucoside,3TBDMS,isomer #13	CC1=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C(C(C)C)C=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4372.8	Semi standard non polar	33892256
Cymorcin diglucoside,3TBDMS,isomer #14	CC1=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C(C(C)C)C=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4357.2	Semi standard non polar	33892256
Cymorcin diglucoside,3TBDMS,isomer #15	CC1=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C(C(C)C)C=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4388.6	Semi standard non polar	33892256
Cymorcin diglucoside,3TBDMS,isomer #16	CC1=C(OC2OC(CO)C(O)C(O)C2O)C=C(C(C)C)C=C1OC1OC(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	4363.1	Semi standard non polar	33892256
Cymorcin diglucoside,3TBDMS,isomer #17	CC1=C(OC2OC(CO)C(O)C(O)C2O)C=C(C(C)C)C=C1OC1OC(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	4400.9	Semi standard non polar	33892256
Cymorcin diglucoside,3TBDMS,isomer #18	CC1=C(OC2OC(CO)C(O)C(O)C2O)C=C(C(C)C)C=C1OC1OC(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	4393.4	Semi standard non polar	33892256
Cymorcin diglucoside,3TBDMS,isomer #19	CC1=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C(C(C)C)C=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4387.3	Semi standard non polar	33892256
Cymorcin diglucoside,3TBDMS,isomer #2	CC1=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C=C(C(C)C)C=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4334.2	Semi standard non polar	33892256
Cymorcin diglucoside,3TBDMS,isomer #20	CC1=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C(C(C)C)C=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4392.5	Semi standard non polar	33892256
Cymorcin diglucoside,3TBDMS,isomer #21	CC1=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C(C(C)C)C=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4355.8	Semi standard non polar	33892256
Cymorcin diglucoside,3TBDMS,isomer #22	CC1=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C(C(C)C)C=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4368.1	Semi standard non polar	33892256
Cymorcin diglucoside,3TBDMS,isomer #23	CC1=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C(C(C)C)C=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4406.9	Semi standard non polar	33892256
Cymorcin diglucoside,3TBDMS,isomer #24	CC1=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=C(C(C)C)C=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4376.9	Semi standard non polar	33892256
Cymorcin diglucoside,3TBDMS,isomer #25	CC1=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C(C(C)C)C=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4384.0	Semi standard non polar	33892256
Cymorcin diglucoside,3TBDMS,isomer #26	CC1=C(OC2OC(CO)C(O)C(O)C2O)C=C(C(C)C)C=C1OC1OC(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	4405.4	Semi standard non polar	33892256
Cymorcin diglucoside,3TBDMS,isomer #27	CC1=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C(C(C)C)C=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4378.6	Semi standard non polar	33892256
Cymorcin diglucoside,3TBDMS,isomer #28	CC1=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C(C(C)C)C=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4398.6	Semi standard non polar	33892256
Cymorcin diglucoside,3TBDMS,isomer #3	CC1=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C=C(C(C)C)C=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4349.9	Semi standard non polar	33892256
Cymorcin diglucoside,3TBDMS,isomer #4	CC1=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C(C(C)C)C=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4381.3	Semi standard non polar	33892256
Cymorcin diglucoside,3TBDMS,isomer #5	CC1=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C(C(C)C)C=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4370.2	Semi standard non polar	33892256
Cymorcin diglucoside,3TBDMS,isomer #6	CC1=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C(C(C)C)C=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4393.2	Semi standard non polar	33892256
Cymorcin diglucoside,3TBDMS,isomer #7	CC1=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C=C(C(C)C)C=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4339.1	Semi standard non polar	33892256
Cymorcin diglucoside,3TBDMS,isomer #8	CC1=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C=C(C(C)C)C=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4351.5	Semi standard non polar	33892256
Cymorcin diglucoside,3TBDMS,isomer #9	CC1=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C(C(C)C)C=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4353.1	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 - Cymorcin diglucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-05fr-8603900000-42694ce39785e043f676	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cymorcin diglucoside GC-MS (2 TMS) - 70eV, Positive	splash10-0gi0-5920317000-a3997f0c84ab11202bb3	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cymorcin diglucoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cymorcin diglucoside 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 - Cymorcin diglucoside 10V, Negative-QTOF	splash10-000i-1215900000-feea8e82fdd64638e4c1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cymorcin diglucoside 20V, Negative-QTOF	splash10-004i-1529300000-1579b89964ef90af5d1f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cymorcin diglucoside 40V, Negative-QTOF	splash10-0929-4932000000-6eff47d284d979351806	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cymorcin diglucoside 10V, Negative-QTOF	splash10-002r-0106900000-79873847035583210e57	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cymorcin diglucoside 20V, Negative-QTOF	splash10-004i-5907400000-2659d595aec7fa8f5ff3	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cymorcin diglucoside 40V, Negative-QTOF	splash10-0a6s-7914300000-17ed391888417dd02191	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cymorcin diglucoside 10V, Positive-QTOF	splash10-03fu-0309700000-eeed4549f4ac000b0b74	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cymorcin diglucoside 20V, Positive-QTOF	splash10-02t9-0905000000-67cbe4abb2d676092ae7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cymorcin diglucoside 40V, Positive-QTOF	splash10-014i-2901000000-29dc6191b12b58392fcb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cymorcin diglucoside 10V, Positive-QTOF	splash10-014i-0902000000-45766f5d855ba152664b	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cymorcin diglucoside 20V, Positive-QTOF	splash10-0gba-0901100000-f7f4bcfd37d3917690cd	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cymorcin diglucoside 40V, Positive-QTOF	splash10-01bc-4906300000-519438e662d0d07bff59	2021-09-21	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
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, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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
Predicted 1D NMR	¹³C 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

FDB018956

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

131752626

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Cymorcin diglucoside (HMDB0039386)

MOL for HMDB0039386 (Cymorcin diglucoside)

3D MOL for HMDB0039386 (Cymorcin diglucoside)

3D SDF for HMDB0039386 (Cymorcin diglucoside)

3D-SDF for HMDB0039386 (Cymorcin diglucoside)

PDB for HMDB0039386 (Cymorcin diglucoside)

3D PDB for HMDB0039386 (Cymorcin diglucoside)

SMILES for HMDB0039386 (Cymorcin diglucoside)

INCHI for HMDB0039386 (Cymorcin diglucoside)

Structure for HMDB0039386 (Cymorcin diglucoside)

3D Structure for HMDB0039386 (Cymorcin diglucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra