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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:52:21 UTC

Update Date

2022-03-07 02:56:55 UTC

HMDB ID

HMDB0041207

Secondary Accession Numbers

HMDB41207

Metabolite Identification

Common Name

Dide-O-methylsimmondsin

Description

Dide-O-methylsimmondsin belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. Dide-O-methylsimmondsin has been detected, but not quantified in, several different foods, such as arabica coffees (Coffea arabica), coffee and coffee products, fats and oils, nuts, and robusta coffees (Coffea canephora). This could make dide-O-methylsimmondsin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Dide-O-methylsimmondsin.

Structure

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

HMDB0041207
     RDKit          3D
Dide-O-methylsimmondsin
 45 46  0  0  0  0  0  0  0  0999 V2000
   -4.3240   -2.8211    0.6380 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4867   -2.1920    0.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4319   -1.4229   -0.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0659   -0.2248   -0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9832    0.5751   -0.6331 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2715    0.2421   -0.1728 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1325   -0.2330   -1.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5964   -1.5165   -0.8670 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1207   -1.6568    0.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0473   -2.8607    0.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3450   -4.0082    0.0191 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8229   -0.4462    0.9184 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8447   -0.8818    1.7761 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4114    0.3146   -0.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3492   -0.4937   -0.8547 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3261    0.6934   -1.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9337    1.9987   -0.9227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2960    2.0555   -0.4792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7882    2.2621   -0.5188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3789    1.7233   -1.6443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3811    1.7270    0.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1291    2.5809    1.8293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7778    0.3767    1.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8024   -0.4063    1.6305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8664   -1.8083   -1.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0017    0.3691   -1.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6327   -0.2548   -2.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695   -1.9323    1.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8712   -2.7286   -0.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4900   -3.0595    1.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6740   -4.2484    0.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1523    0.1842    1.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6329   -0.2879    1.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9403    1.2036    0.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1704   -0.6198   -1.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7292    0.7040   -2.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5463    2.3638   -1.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8239    2.5784   -1.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9531    2.4353    0.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9644    3.3580   -0.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8106    2.3555   -2.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4669    1.6049    0.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8163    2.5319    2.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0429    0.4900    1.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7189   -0.6245    2.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
  5 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23  4  1  0
 16  7  1  0
  3 25  1  0
  5 26  1  0
  7 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 12 32  1  0
 13 33  1  0
 14 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
 18 38  1  0
 18 39  1  0
 19 40  1  0
 20 41  1  0
 21 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
M  END

  Mrv0541 05061312282D          

 24 25  0  0  0  0            999 V2000
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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
    6.4302    2.0625    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
    2.8579    2.4750    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    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
    5.0013    3.7125    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
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 N   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    4.5375    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
    0.7145    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
    5.0013    4.5375    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
    3.5724    2.0625    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
  2  1  1  0  0  0  0
  5  1  2  0  0  0  0
  6  3  1  0  0  0  0
  7  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 10  9  1  0  0  0  0
 11  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15  2  3  0  0  0  0
 16  4  1  0  0  0  0
 17  6  1  0  0  0  0
 18  9  1  0  0  0  0
 19 10  1  0  0  0  0
 20 11  1  0  0  0  0
 21 12  1  0  0  0  0
 22 13  1  0  0  0  0
 23  7  1  0  0  0  0
 23 14  1  0  0  0  0
 24  8  1  0  0  0  0
 24 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041207

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2CC(O)C(O)C(O)\C2=C/C#N)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C14H21NO9/c15-2-1-5-7(3-6(17)10(19)9(5)18)23-14-13(22)12(21)11(20)8(4-16)24-14/h1,6-14,16-22H,3-4H2/b5-1-

> <INCHI_KEY>
MRQYIJOEUFLPMV-KTAJNNJTSA-N

> <FORMULA>
C14H21NO9

> <MOLECULAR_WEIGHT>
347.3178

> <EXACT_MASS>
347.121631275

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
32.38907459429347

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(1E)-2,3,4-trihydroxy-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexylidene]acetonitrile

> <ALOGPS_LOGP>
-1.89

> <JCHEM_LOGP>
-4.197519815

> <ALOGPS_LOGS>
-0.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.813436117248262

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.133519730520932

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810836844765607

> <JCHEM_POLAR_SURFACE_AREA>
183.85999999999999

> <JCHEM_REFRACTIVITY>
76.3507

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.43e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(1E)-2,3,4-trihydroxy-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexylidene]acetonitrile

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041207
     RDKit          3D
Dide-O-methylsimmondsin
 45 46  0  0  0  0  0  0  0  0999 V2000
   -4.3240   -2.8211    0.6380 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4867   -2.1920    0.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4319   -1.4229   -0.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0659   -0.2248   -0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9832    0.5751   -0.6331 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2715    0.2421   -0.1728 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1325   -0.2330   -1.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5964   -1.5165   -0.8670 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1207   -1.6568    0.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0473   -2.8607    0.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3450   -4.0082    0.0191 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8229   -0.4462    0.9184 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8447   -0.8818    1.7761 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4114    0.3146   -0.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3492   -0.4937   -0.8547 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3261    0.6934   -1.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9337    1.9987   -0.9227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2960    2.0555   -0.4792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7882    2.2621   -0.5188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3789    1.7233   -1.6443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3811    1.7270    0.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1291    2.5809    1.8293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7778    0.3767    1.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8024   -0.4063    1.6305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8664   -1.8083   -1.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0017    0.3691   -1.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6327   -0.2548   -2.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695   -1.9323    1.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8712   -2.7286   -0.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4900   -3.0595    1.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6740   -4.2484    0.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1523    0.1842    1.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6329   -0.2879    1.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9403    1.2036    0.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1704   -0.6198   -1.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7292    0.7040   -2.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5463    2.3638   -1.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8239    2.5784   -1.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9531    2.4353    0.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9644    3.3580   -0.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8106    2.3555   -2.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4669    1.6049    0.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8163    2.5319    2.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0429    0.4900    1.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7189   -0.6245    2.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
  5 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23  4  1  0
 16  7  1  0
  3 25  1  0
  5 26  1  0
  7 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 12 32  1  0
 13 33  1  0
 14 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
 18 38  1  0
 18 39  1  0
 19 40  1  0
 20 41  1  0
 21 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  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       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       1.334   0.770   0.000  0.00  0.00           N+0
HETATM   16  O   UNK     0      13.337   4.620   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       4.001   8.470   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      12.003   6.930   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       9.336   8.470   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       6.668   6.930   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       9.336   3.850   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1   15                                                       
CONECT    3    6    7                                                       
CONECT    4    8   16                                                       
CONECT    5    1    7    9                                                  
CONECT    6    3   10   17                                                  
CONECT    7    3    5   23                                                  
CONECT    8    4   11   24                                                  
CONECT    9    5   10   18                                                  
CONECT   10    6    9   19                                                  
CONECT   11    8   12   20                                                  
CONECT   12   11   13   21                                                  
CONECT   13   12   14   22                                                  
CONECT   14   13   23   24                                                  
CONECT   15    2                                                            
CONECT   16    4                                                            
CONECT   17    6                                                            
CONECT   18    9                                                            
CONECT   19   10                                                            
CONECT   20   11                                                            
CONECT   21   12                                                            
CONECT   22   13                                                            
CONECT   23    7   14                                                       
CONECT   24    8   14                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

COMPND    HMDB0041207
HETATM    1  N1  UNL     1      -4.324  -2.821   0.638  1.00  0.00           N  
HETATM    2  C1  UNL     1      -3.487  -2.192   0.170  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.432  -1.423  -0.433  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.066  -0.225  -0.021  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.983   0.575  -0.633  1.00  0.00           C  
HETATM    6  O1  UNL     1       0.272   0.242  -0.173  1.00  0.00           O  
HETATM    7  C5  UNL     1       1.133  -0.233  -1.124  1.00  0.00           C  
HETATM    8  O2  UNL     1       1.596  -1.516  -0.867  1.00  0.00           O  
HETATM    9  C6  UNL     1       2.121  -1.657   0.406  1.00  0.00           C  
HETATM   10  C7  UNL     1       3.047  -2.861   0.378  1.00  0.00           C  
HETATM   11  O3  UNL     1       2.345  -4.008   0.019  1.00  0.00           O  
HETATM   12  C8  UNL     1       2.823  -0.446   0.918  1.00  0.00           C  
HETATM   13  O4  UNL     1       3.845  -0.882   1.776  1.00  0.00           O  
HETATM   14  C9  UNL     1       3.411   0.315  -0.241  1.00  0.00           C  
HETATM   15  O5  UNL     1       4.349  -0.494  -0.855  1.00  0.00           O  
HETATM   16  C10 UNL     1       2.326   0.693  -1.207  1.00  0.00           C  
HETATM   17  O6  UNL     1       1.934   1.999  -0.923  1.00  0.00           O  
HETATM   18  C11 UNL     1      -1.296   2.056  -0.479  1.00  0.00           C  
HETATM   19  C12 UNL     1      -2.788   2.262  -0.519  1.00  0.00           C  
HETATM   20  O7  UNL     1      -3.379   1.723  -1.644  1.00  0.00           O  
HETATM   21  C13 UNL     1      -3.381   1.727   0.762  1.00  0.00           C  
HETATM   22  O8  UNL     1      -3.129   2.581   1.829  1.00  0.00           O  
HETATM   23  C14 UNL     1      -2.778   0.377   1.134  1.00  0.00           C  
HETATM   24  O9  UNL     1      -3.802  -0.406   1.630  1.00  0.00           O  
HETATM   25  H1  UNL     1      -1.866  -1.808  -1.289  1.00  0.00           H  
HETATM   26  H2  UNL     1      -1.002   0.369  -1.725  1.00  0.00           H  
HETATM   27  H3  UNL     1       0.633  -0.255  -2.103  1.00  0.00           H  
HETATM   28  H4  UNL     1       1.269  -1.932   1.080  1.00  0.00           H  
HETATM   29  H5  UNL     1       3.871  -2.729  -0.353  1.00  0.00           H  
HETATM   30  H6  UNL     1       3.490  -3.060   1.374  1.00  0.00           H  
HETATM   31  H7  UNL     1       1.674  -4.248   0.730  1.00  0.00           H  
HETATM   32  H8  UNL     1       2.152   0.184   1.540  1.00  0.00           H  
HETATM   33  H9  UNL     1       4.633  -0.288   1.741  1.00  0.00           H  
HETATM   34  H10 UNL     1       3.940   1.204   0.178  1.00  0.00           H  
HETATM   35  H11 UNL     1       4.170  -0.620  -1.822  1.00  0.00           H  
HETATM   36  H12 UNL     1       2.729   0.704  -2.259  1.00  0.00           H  
HETATM   37  H13 UNL     1       1.546   2.364  -1.761  1.00  0.00           H  
HETATM   38  H14 UNL     1      -0.824   2.578  -1.314  1.00  0.00           H  
HETATM   39  H15 UNL     1      -0.953   2.435   0.520  1.00  0.00           H  
HETATM   40  H16 UNL     1      -2.964   3.358  -0.536  1.00  0.00           H  
HETATM   41  H17 UNL     1      -3.811   2.356  -2.239  1.00  0.00           H  
HETATM   42  H18 UNL     1      -4.467   1.605   0.585  1.00  0.00           H  
HETATM   43  H19 UNL     1      -3.816   2.532   2.542  1.00  0.00           H  
HETATM   44  H20 UNL     1      -2.043   0.490   1.985  1.00  0.00           H  
HETATM   45  H21 UNL     1      -3.719  -0.625   2.584  1.00  0.00           H  
CONECT    1    2    2    2
CONECT    2    3
CONECT    3    4    4   25
CONECT    4    5   23
CONECT    5    6   18   26
CONECT    6    7
CONECT    7    8   16   27
CONECT    8    9
CONECT    9   10   12   28
CONECT   10   11   29   30
CONECT   11   31
CONECT   12   13   14   32
CONECT   13   33
CONECT   14   15   16   34
CONECT   15   35
CONECT   16   17   36
CONECT   17   37
CONECT   18   19   38   39
CONECT   19   20   21   40
CONECT   20   41
CONECT   21   22   23   42
CONECT   22   43
CONECT   23   24   44
CONECT   24   45
END

HMDB0041207
     RDKit          3D
Dide-O-methylsimmondsin
 45 46  0  0  0  0  0  0  0  0999 V2000
   -4.3240   -2.8211    0.6380 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4867   -2.1920    0.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4319   -1.4229   -0.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0659   -0.2248   -0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9832    0.5751   -0.6331 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2715    0.2421   -0.1728 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1325   -0.2330   -1.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5964   -1.5165   -0.8670 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1207   -1.6568    0.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0473   -2.8607    0.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3450   -4.0082    0.0191 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8229   -0.4462    0.9184 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8447   -0.8818    1.7761 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4114    0.3146   -0.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3492   -0.4937   -0.8547 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3261    0.6934   -1.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9337    1.9987   -0.9227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2960    2.0555   -0.4792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7882    2.2621   -0.5188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3789    1.7233   -1.6443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3811    1.7270    0.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1291    2.5809    1.8293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7778    0.3767    1.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8024   -0.4063    1.6305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8664   -1.8083   -1.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0017    0.3691   -1.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6327   -0.2548   -2.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695   -1.9323    1.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8712   -2.7286   -0.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4900   -3.0595    1.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6740   -4.2484    0.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1523    0.1842    1.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6329   -0.2879    1.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9403    1.2036    0.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1704   -0.6198   -1.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7292    0.7040   -2.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5463    2.3638   -1.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8239    2.5784   -1.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9531    2.4353    0.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9644    3.3580   -0.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8106    2.3555   -2.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4669    1.6049    0.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8163    2.5319    2.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0429    0.4900    1.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7189   -0.6245    2.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
  5 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23  4  1  0
 16  7  1  0
  3 25  1  0
  5 26  1  0
  7 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 12 32  1  0
 13 33  1  0
 14 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
 18 38  1  0
 18 39  1  0
 19 40  1  0
 20 41  1  0
 21 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₄H₂₁NO₉

Average Molecular Weight

347.3178

Monoisotopic Molecular Weight

347.121631275

IUPAC Name

2-[(1E)-2,3,4-trihydroxy-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexylidene]acetonitrile

Traditional Name

2-[(1E)-2,3,4-trihydroxy-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexylidene]acetonitrile

CAS Registry Number

135074-86-1

SMILES

OCC1OC(OC2CC(O)C(O)C(O)\C2=C/C#N)C(O)C(O)C1O

InChI Identifier

InChI=1S/C14H21NO9/c15-2-1-5-7(3-6(17)10(19)9(5)18)23-14-13(22)12(21)11(20)8(4-16)24-14/h1,6-14,16-22H,3-4H2/b5-1-

InChI Key

MRQYIJOEUFLPMV-KTAJNNJTSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glycosyl compounds

Alternative Parents

Substituents

Hexose monosaccharide
O-glycosyl compound
Cyclitol or derivatives
Monosaccharide
Oxane
Cyclic alcohol
Secondary alcohol
Acetal
Oxacycle
Carbonitrile
Nitrile
Organoheterocyclic compound
Polyol
Alcohol
Organic nitrogen compound
Organopnictogen compound
Organonitrogen compound
Primary alcohol
Hydrocarbon derivative
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0041207)
Cytoplasm (HMDB: HMDB0041207)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041207)

Source

Exogenous

Exogenous (HMDB: HMDB0041207)

Food

Food (HMDB: HMDB0041207)

Coffee and coffee product

Coffee

Arabica coffee (FooDB: FOOD00059)
Robusta coffee (FooDB: FOOD00060)

Coffee and coffee products (FooDB: FOOD00861)

Nut

Nuts (FooDB: FOOD00869)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Endogenous

Plant

Plant (HMDB: HMDB0041207)
Coffea (HMDB: HMDB0041207)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0041207)

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	94.3 g/L	ALOGPS
logP	-1.9	ALOGPS
logP	-4.2	ChemAxon
logS	-0.57	ALOGPS
pKa (Strongest Acidic)	12.13	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	183.86 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	76.35 m³·mol⁻¹	ChemAxon
Polarizability	32.39 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	179.361	31661259
DarkChem	[M-H]-	173.554	31661259
DeepCCS	[M+H]+	172.803	30932474
DeepCCS	[M-H]-	170.445	30932474
DeepCCS	[M-2H]-	204.282	30932474
DeepCCS	[M+Na]+	179.509	30932474
AllCCS	[M+H]+	179.2	32859911
AllCCS	[M+H-H2O]+	176.4	32859911
AllCCS	[M+NH4]+	181.9	32859911
AllCCS	[M+Na]+	182.6	32859911
AllCCS	[M-H]-	176.7	32859911
AllCCS	[M+Na-2H]-	176.3	32859911
AllCCS	[M+HCOO]-	176.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dide-O-methylsimmondsin	OCC1OC(OC2CC(O)C(O)C(O)\C2=C/C#N)C(O)C(O)C1O	3796.5	Standard polar	33892256
Dide-O-methylsimmondsin	OCC1OC(OC2CC(O)C(O)C(O)\C2=C/C#N)C(O)C(O)C1O	3226.1	Standard non polar	33892256
Dide-O-methylsimmondsin	OCC1OC(OC2CC(O)C(O)C(O)\C2=C/C#N)C(O)C(O)C1O	3383.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Dide-O-methylsimmondsin,1TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2CC(O)C(O)C(O)/C2=C\C#N)C(O)C(O)C1O	3134.6	Semi standard non polar	33892256
Dide-O-methylsimmondsin,1TMS,isomer #2	C[Si](C)(C)OC1CC(OC2OC(CO)C(O)C(O)C2O)/C(=C/C#N)C(O)C1O	3146.7	Semi standard non polar	33892256
Dide-O-methylsimmondsin,1TMS,isomer #3	C[Si](C)(C)OC1C(O)CC(OC2OC(CO)C(O)C(O)C2O)/C(=C/C#N)C1O	3157.4	Semi standard non polar	33892256
Dide-O-methylsimmondsin,1TMS,isomer #4	C[Si](C)(C)OC1/C(=C\C#N)C(OC2OC(CO)C(O)C(O)C2O)CC(O)C1O	3144.4	Semi standard non polar	33892256
Dide-O-methylsimmondsin,1TMS,isomer #5	C[Si](C)(C)OC1C(OC2CC(O)C(O)C(O)/C2=C\C#N)OC(CO)C(O)C1O	3134.8	Semi standard non polar	33892256
Dide-O-methylsimmondsin,1TMS,isomer #6	C[Si](C)(C)OC1C(O)C(CO)OC(OC2CC(O)C(O)C(O)/C2=C\C#N)C1O	3137.0	Semi standard non polar	33892256
Dide-O-methylsimmondsin,1TMS,isomer #7	C[Si](C)(C)OC1C(CO)OC(OC2CC(O)C(O)C(O)/C2=C\C#N)C(O)C1O	3150.3	Semi standard non polar	33892256
Dide-O-methylsimmondsin,2TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2CC(O[Si](C)(C)C)C(O)C(O)/C2=C\C#N)C(O)C(O)C1O	3096.3	Semi standard non polar	33892256
Dide-O-methylsimmondsin,2TMS,isomer #10	C[Si](C)(C)OC1CC(OC2OC(CO)C(O)C(O)C2O)/C(=C/C#N)C(O[Si](C)(C)C)C1O	3098.9	Semi standard non polar	33892256
Dide-O-methylsimmondsin,2TMS,isomer #11	C[Si](C)(C)OC1CC(OC2OC(CO)C(O)C(O)C2O)/C(=C/C#N)C(O)C1O[Si](C)(C)C	3109.1	Semi standard non polar	33892256
Dide-O-methylsimmondsin,2TMS,isomer #12	C[Si](C)(C)OC1C(O)CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)/C(=C/C#N)C1O	3123.1	Semi standard non polar	33892256
Dide-O-methylsimmondsin,2TMS,isomer #13	C[Si](C)(C)OC1C(O)CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)/C(=C/C#N)C1O	3109.0	Semi standard non polar	33892256
Dide-O-methylsimmondsin,2TMS,isomer #14	C[Si](C)(C)OC1C(O)CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)/C(=C/C#N)C1O	3121.5	Semi standard non polar	33892256
Dide-O-methylsimmondsin,2TMS,isomer #15	C[Si](C)(C)OC1/C(=C\C#N)C(OC2OC(CO)C(O)C(O)C2O)CC(O)C1O[Si](C)(C)C	3114.0	Semi standard non polar	33892256
Dide-O-methylsimmondsin,2TMS,isomer #16	C[Si](C)(C)OC1/C(=C\C#N)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)CC(O)C1O	3102.9	Semi standard non polar	33892256
Dide-O-methylsimmondsin,2TMS,isomer #17	C[Si](C)(C)OC1/C(=C\C#N)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)CC(O)C1O	3084.9	Semi standard non polar	33892256
Dide-O-methylsimmondsin,2TMS,isomer #18	C[Si](C)(C)OC1/C(=C\C#N)C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)CC(O)C1O	3102.2	Semi standard non polar	33892256
Dide-O-methylsimmondsin,2TMS,isomer #19	C[Si](C)(C)OC1C(CO)OC(OC2CC(O)C(O)C(O)/C2=C\C#N)C(O[Si](C)(C)C)C1O	3086.2	Semi standard non polar	33892256
Dide-O-methylsimmondsin,2TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2CC(O)C(O[Si](C)(C)C)C(O)/C2=C\C#N)C(O)C(O)C1O	3121.0	Semi standard non polar	33892256
Dide-O-methylsimmondsin,2TMS,isomer #20	C[Si](C)(C)OC1C(OC2CC(O)C(O)C(O)/C2=C\C#N)OC(CO)C(O)C1O[Si](C)(C)C	3087.4	Semi standard non polar	33892256
Dide-O-methylsimmondsin,2TMS,isomer #21	C[Si](C)(C)OC1C(CO)OC(OC2CC(O)C(O)C(O)/C2=C\C#N)C(O)C1O[Si](C)(C)C	3091.7	Semi standard non polar	33892256
Dide-O-methylsimmondsin,2TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2CC(O)C(O)C(O[Si](C)(C)C)/C2=C\C#N)C(O)C(O)C1O	3105.4	Semi standard non polar	33892256
Dide-O-methylsimmondsin,2TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2CC(O)C(O)C(O)/C2=C\C#N)C(O[Si](C)(C)C)C(O)C1O	3108.5	Semi standard non polar	33892256
Dide-O-methylsimmondsin,2TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2CC(O)C(O)C(O)/C2=C\C#N)C(O)C(O[Si](C)(C)C)C1O	3100.6	Semi standard non polar	33892256
Dide-O-methylsimmondsin,2TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2CC(O)C(O)C(O)/C2=C\C#N)C(O)C(O)C1O[Si](C)(C)C	3107.1	Semi standard non polar	33892256
Dide-O-methylsimmondsin,2TMS,isomer #7	C[Si](C)(C)OC1CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)/C(=C/C#N)C(O)C1O	3096.1	Semi standard non polar	33892256
Dide-O-methylsimmondsin,2TMS,isomer #8	C[Si](C)(C)OC1CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)/C(=C/C#N)C(O)C1O	3079.1	Semi standard non polar	33892256
Dide-O-methylsimmondsin,2TMS,isomer #9	C[Si](C)(C)OC1CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)/C(=C/C#N)C(O)C1O	3093.3	Semi standard non polar	33892256
Dide-O-methylsimmondsin,3TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)/C2=C\C#N)C(O)C(O)C1O	3094.7	Semi standard non polar	33892256
Dide-O-methylsimmondsin,3TMS,isomer #10	C[Si](C)(C)OCC1OC(OC2CC(O)C(O)C(O[Si](C)(C)C)/C2=C\C#N)C(O[Si](C)(C)C)C(O)C1O	3094.3	Semi standard non polar	33892256
Dide-O-methylsimmondsin,3TMS,isomer #11	C[Si](C)(C)OCC1OC(OC2CC(O)C(O)C(O[Si](C)(C)C)/C2=C\C#N)C(O)C(O[Si](C)(C)C)C1O	3068.9	Semi standard non polar	33892256
Dide-O-methylsimmondsin,3TMS,isomer #12	C[Si](C)(C)OCC1OC(OC2CC(O)C(O)C(O[Si](C)(C)C)/C2=C\C#N)C(O)C(O)C1O[Si](C)(C)C	3092.0	Semi standard non polar	33892256
Dide-O-methylsimmondsin,3TMS,isomer #13	C[Si](C)(C)OCC1OC(OC2CC(O)C(O)C(O)/C2=C\C#N)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3061.6	Semi standard non polar	33892256
Dide-O-methylsimmondsin,3TMS,isomer #14	C[Si](C)(C)OCC1OC(OC2CC(O)C(O)C(O)/C2=C\C#N)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3074.8	Semi standard non polar	33892256
Dide-O-methylsimmondsin,3TMS,isomer #15	C[Si](C)(C)OCC1OC(OC2CC(O)C(O)C(O)/C2=C\C#N)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3073.1	Semi standard non polar	33892256
Dide-O-methylsimmondsin,3TMS,isomer #16	C[Si](C)(C)OC1CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)/C(=C/C#N)C(O)C1O	3085.9	Semi standard non polar	33892256
Dide-O-methylsimmondsin,3TMS,isomer #17	C[Si](C)(C)OC1CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)/C(=C/C#N)C(O)C1O	3074.6	Semi standard non polar	33892256
Dide-O-methylsimmondsin,3TMS,isomer #18	C[Si](C)(C)OC1CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)/C(=C/C#N)C(O[Si](C)(C)C)C1O	3103.4	Semi standard non polar	33892256
Dide-O-methylsimmondsin,3TMS,isomer #19	C[Si](C)(C)OC1CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)/C(=C/C#N)C(O)C1O[Si](C)(C)C	3112.1	Semi standard non polar	33892256
Dide-O-methylsimmondsin,3TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2CC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)/C2=C\C#N)C(O)C(O)C1O	3070.1	Semi standard non polar	33892256
Dide-O-methylsimmondsin,3TMS,isomer #20	C[Si](C)(C)OC1CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)/C(=C/C#N)C(O)C1O	3074.8	Semi standard non polar	33892256
Dide-O-methylsimmondsin,3TMS,isomer #21	C[Si](C)(C)OC1CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)/C(=C/C#N)C(O[Si](C)(C)C)C1O	3092.0	Semi standard non polar	33892256
Dide-O-methylsimmondsin,3TMS,isomer #22	C[Si](C)(C)OC1CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)/C(=C/C#N)C(O)C1O[Si](C)(C)C	3095.6	Semi standard non polar	33892256
Dide-O-methylsimmondsin,3TMS,isomer #23	C[Si](C)(C)OC1CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)/C(=C/C#N)C(O[Si](C)(C)C)C1O	3094.0	Semi standard non polar	33892256
Dide-O-methylsimmondsin,3TMS,isomer #24	C[Si](C)(C)OC1CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)/C(=C/C#N)C(O)C1O[Si](C)(C)C	3118.6	Semi standard non polar	33892256
Dide-O-methylsimmondsin,3TMS,isomer #25	C[Si](C)(C)OC1CC(OC2OC(CO)C(O)C(O)C2O)/C(=C/C#N)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3088.6	Semi standard non polar	33892256
Dide-O-methylsimmondsin,3TMS,isomer #26	C[Si](C)(C)OC1C(O)CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)/C(=C/C#N)C1O	3120.5	Semi standard non polar	33892256
Dide-O-methylsimmondsin,3TMS,isomer #27	C[Si](C)(C)OC1C(O)CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)/C(=C/C#N)C1O	3110.9	Semi standard non polar	33892256
Dide-O-methylsimmondsin,3TMS,isomer #28	C[Si](C)(C)OC1/C(=C\C#N)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)CC(O)C1O[Si](C)(C)C	3098.6	Semi standard non polar	33892256
Dide-O-methylsimmondsin,3TMS,isomer #29	C[Si](C)(C)OC1C(O)CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)/C(=C/C#N)C1O	3110.7	Semi standard non polar	33892256
Dide-O-methylsimmondsin,3TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2CC(O[Si](C)(C)C)C(O)C(O)/C2=C\C#N)C(O[Si](C)(C)C)C(O)C1O	3087.9	Semi standard non polar	33892256
Dide-O-methylsimmondsin,3TMS,isomer #30	C[Si](C)(C)OC1/C(=C\C#N)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)CC(O)C1O[Si](C)(C)C	3073.2	Semi standard non polar	33892256
Dide-O-methylsimmondsin,3TMS,isomer #31	C[Si](C)(C)OC1/C(=C\C#N)C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)CC(O)C1O[Si](C)(C)C	3094.0	Semi standard non polar	33892256
Dide-O-methylsimmondsin,3TMS,isomer #32	C[Si](C)(C)OC1/C(=C\C#N)C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)CC(O)C1O	3089.3	Semi standard non polar	33892256
Dide-O-methylsimmondsin,3TMS,isomer #33	C[Si](C)(C)OC1/C(=C\C#N)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)CC(O)C1O	3079.8	Semi standard non polar	33892256
Dide-O-methylsimmondsin,3TMS,isomer #34	C[Si](C)(C)OC1/C(=C\C#N)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)CC(O)C1O	3077.6	Semi standard non polar	33892256
Dide-O-methylsimmondsin,3TMS,isomer #35	C[Si](C)(C)OC1C(CO)OC(OC2CC(O)C(O)C(O)/C2=C\C#N)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3104.2	Semi standard non polar	33892256
Dide-O-methylsimmondsin,3TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2CC(O[Si](C)(C)C)C(O)C(O)/C2=C\C#N)C(O)C(O[Si](C)(C)C)C1O	3070.2	Semi standard non polar	33892256
Dide-O-methylsimmondsin,3TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2CC(O[Si](C)(C)C)C(O)C(O)/C2=C\C#N)C(O)C(O)C1O[Si](C)(C)C	3086.9	Semi standard non polar	33892256
Dide-O-methylsimmondsin,3TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2CC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)/C2=C\C#N)C(O)C(O)C1O	3067.6	Semi standard non polar	33892256
Dide-O-methylsimmondsin,3TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2CC(O)C(O[Si](C)(C)C)C(O)/C2=C\C#N)C(O[Si](C)(C)C)C(O)C1O	3122.1	Semi standard non polar	33892256
Dide-O-methylsimmondsin,3TMS,isomer #8	C[Si](C)(C)OCC1OC(OC2CC(O)C(O[Si](C)(C)C)C(O)/C2=C\C#N)C(O)C(O[Si](C)(C)C)C1O	3096.9	Semi standard non polar	33892256
Dide-O-methylsimmondsin,3TMS,isomer #9	C[Si](C)(C)OCC1OC(OC2CC(O)C(O[Si](C)(C)C)C(O)/C2=C\C#N)C(O)C(O)C1O[Si](C)(C)C	3119.5	Semi standard non polar	33892256
Dide-O-methylsimmondsin,4TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)/C2=C\C#N)C(O)C(O)C1O	3020.0	Semi standard non polar	33892256
Dide-O-methylsimmondsin,4TMS,isomer #10	C[Si](C)(C)OCC1OC(OC2CC(O[Si](C)(C)C)C(O)C(O)/C2=C\C#N)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3006.8	Semi standard non polar	33892256
Dide-O-methylsimmondsin,4TMS,isomer #11	C[Si](C)(C)OCC1OC(OC2CC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)/C2=C\C#N)C(O[Si](C)(C)C)C(O)C1O	3025.2	Semi standard non polar	33892256
Dide-O-methylsimmondsin,4TMS,isomer #12	C[Si](C)(C)OCC1OC(OC2CC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)/C2=C\C#N)C(O)C(O[Si](C)(C)C)C1O	3017.7	Semi standard non polar	33892256
Dide-O-methylsimmondsin,4TMS,isomer #13	C[Si](C)(C)OCC1OC(OC2CC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)/C2=C\C#N)C(O)C(O)C1O[Si](C)(C)C	3025.7	Semi standard non polar	33892256
Dide-O-methylsimmondsin,4TMS,isomer #14	C[Si](C)(C)OCC1OC(OC2CC(O)C(O[Si](C)(C)C)C(O)/C2=C\C#N)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3034.3	Semi standard non polar	33892256
Dide-O-methylsimmondsin,4TMS,isomer #15	C[Si](C)(C)OCC1OC(OC2CC(O)C(O[Si](C)(C)C)C(O)/C2=C\C#N)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3051.4	Semi standard non polar	33892256
Dide-O-methylsimmondsin,4TMS,isomer #16	C[Si](C)(C)OCC1OC(OC2CC(O)C(O[Si](C)(C)C)C(O)/C2=C\C#N)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3046.1	Semi standard non polar	33892256
Dide-O-methylsimmondsin,4TMS,isomer #17	C[Si](C)(C)OCC1OC(OC2CC(O)C(O)C(O[Si](C)(C)C)/C2=C\C#N)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3005.4	Semi standard non polar	33892256
Dide-O-methylsimmondsin,4TMS,isomer #18	C[Si](C)(C)OCC1OC(OC2CC(O)C(O)C(O[Si](C)(C)C)/C2=C\C#N)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3024.2	Semi standard non polar	33892256
Dide-O-methylsimmondsin,4TMS,isomer #19	C[Si](C)(C)OCC1OC(OC2CC(O)C(O)C(O[Si](C)(C)C)/C2=C\C#N)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3020.8	Semi standard non polar	33892256
Dide-O-methylsimmondsin,4TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)/C2=C\C#N)C(O[Si](C)(C)C)C(O)C1O	3030.8	Semi standard non polar	33892256
Dide-O-methylsimmondsin,4TMS,isomer #20	C[Si](C)(C)OCC1OC(OC2CC(O)C(O)C(O)/C2=C\C#N)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3035.5	Semi standard non polar	33892256
Dide-O-methylsimmondsin,4TMS,isomer #21	C[Si](C)(C)OC1CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)/C(=C/C#N)C(O)C1O	3010.0	Semi standard non polar	33892256
Dide-O-methylsimmondsin,4TMS,isomer #22	C[Si](C)(C)OC1CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)/C(=C/C#N)C(O[Si](C)(C)C)C1O	3032.9	Semi standard non polar	33892256
Dide-O-methylsimmondsin,4TMS,isomer #23	C[Si](C)(C)OC1CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)/C(=C/C#N)C(O)C1O[Si](C)(C)C	3043.3	Semi standard non polar	33892256
Dide-O-methylsimmondsin,4TMS,isomer #24	C[Si](C)(C)OC1CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)/C(=C/C#N)C(O[Si](C)(C)C)C1O	3033.7	Semi standard non polar	33892256
Dide-O-methylsimmondsin,4TMS,isomer #25	C[Si](C)(C)OC1CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)/C(=C/C#N)C(O)C1O[Si](C)(C)C	3035.5	Semi standard non polar	33892256
Dide-O-methylsimmondsin,4TMS,isomer #26	C[Si](C)(C)OC1CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)/C(=C/C#N)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3054.8	Semi standard non polar	33892256
Dide-O-methylsimmondsin,4TMS,isomer #27	C[Si](C)(C)OC1CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)/C(=C/C#N)C(O[Si](C)(C)C)C1O	3018.0	Semi standard non polar	33892256
Dide-O-methylsimmondsin,4TMS,isomer #28	C[Si](C)(C)OC1CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)/C(=C/C#N)C(O)C1O[Si](C)(C)C	3024.6	Semi standard non polar	33892256
Dide-O-methylsimmondsin,4TMS,isomer #29	C[Si](C)(C)OC1CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)/C(=C/C#N)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3040.0	Semi standard non polar	33892256
Dide-O-methylsimmondsin,4TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)/C2=C\C#N)C(O)C(O[Si](C)(C)C)C1O	3018.0	Semi standard non polar	33892256
Dide-O-methylsimmondsin,4TMS,isomer #30	C[Si](C)(C)OC1CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)/C(=C/C#N)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3049.7	Semi standard non polar	33892256
Dide-O-methylsimmondsin,4TMS,isomer #31	C[Si](C)(C)OC1C(O)CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)/C(=C/C#N)C1O	3056.7	Semi standard non polar	33892256
Dide-O-methylsimmondsin,4TMS,isomer #32	C[Si](C)(C)OC1/C(=C\C#N)C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)CC(O)C1O[Si](C)(C)C	3040.4	Semi standard non polar	33892256
Dide-O-methylsimmondsin,4TMS,isomer #33	C[Si](C)(C)OC1/C(=C\C#N)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)CC(O)C1O[Si](C)(C)C	3047.4	Semi standard non polar	33892256
Dide-O-methylsimmondsin,4TMS,isomer #34	C[Si](C)(C)OC1/C(=C\C#N)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)CC(O)C1O[Si](C)(C)C	3030.0	Semi standard non polar	33892256
Dide-O-methylsimmondsin,4TMS,isomer #35	C[Si](C)(C)OC1/C(=C\C#N)C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)CC(O)C1O	3023.6	Semi standard non polar	33892256
Dide-O-methylsimmondsin,4TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)/C2=C\C#N)C(O)C(O)C1O[Si](C)(C)C	3033.6	Semi standard non polar	33892256
Dide-O-methylsimmondsin,4TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2CC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)/C2=C\C#N)C(O[Si](C)(C)C)C(O)C1O	3016.2	Semi standard non polar	33892256
Dide-O-methylsimmondsin,4TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2CC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)/C2=C\C#N)C(O)C(O[Si](C)(C)C)C1O	3009.1	Semi standard non polar	33892256
Dide-O-methylsimmondsin,4TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2CC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)/C2=C\C#N)C(O)C(O)C1O[Si](C)(C)C	3020.6	Semi standard non polar	33892256
Dide-O-methylsimmondsin,4TMS,isomer #8	C[Si](C)(C)OCC1OC(OC2CC(O[Si](C)(C)C)C(O)C(O)/C2=C\C#N)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2989.0	Semi standard non polar	33892256
Dide-O-methylsimmondsin,4TMS,isomer #9	C[Si](C)(C)OCC1OC(OC2CC(O[Si](C)(C)C)C(O)C(O)/C2=C\C#N)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3008.9	Semi standard non polar	33892256
Dide-O-methylsimmondsin,5TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)/C2=C\C#N)C(O[Si](C)(C)C)C(O)C1O	2989.0	Semi standard non polar	33892256
Dide-O-methylsimmondsin,5TMS,isomer #10	C[Si](C)(C)OCC1OC(OC2CC(O[Si](C)(C)C)C(O)C(O)/C2=C\C#N)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2960.5	Semi standard non polar	33892256
Dide-O-methylsimmondsin,5TMS,isomer #11	C[Si](C)(C)OCC1OC(OC2CC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)/C2=C\C#N)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2974.9	Semi standard non polar	33892256
Dide-O-methylsimmondsin,5TMS,isomer #12	C[Si](C)(C)OCC1OC(OC2CC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)/C2=C\C#N)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2995.4	Semi standard non polar	33892256
Dide-O-methylsimmondsin,5TMS,isomer #13	C[Si](C)(C)OCC1OC(OC2CC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)/C2=C\C#N)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2998.3	Semi standard non polar	33892256
Dide-O-methylsimmondsin,5TMS,isomer #14	C[Si](C)(C)OCC1OC(OC2CC(O)C(O[Si](C)(C)C)C(O)/C2=C\C#N)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3012.1	Semi standard non polar	33892256
Dide-O-methylsimmondsin,5TMS,isomer #15	C[Si](C)(C)OCC1OC(OC2CC(O)C(O)C(O[Si](C)(C)C)/C2=C\C#N)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2983.3	Semi standard non polar	33892256
Dide-O-methylsimmondsin,5TMS,isomer #16	C[Si](C)(C)OC1CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)/C(=C/C#N)C(O[Si](C)(C)C)C1O	2966.2	Semi standard non polar	33892256
Dide-O-methylsimmondsin,5TMS,isomer #17	C[Si](C)(C)OC1CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)/C(=C/C#N)C(O)C1O[Si](C)(C)C	2981.8	Semi standard non polar	33892256
Dide-O-methylsimmondsin,5TMS,isomer #18	C[Si](C)(C)OC1CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)/C(=C/C#N)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2986.1	Semi standard non polar	33892256
Dide-O-methylsimmondsin,5TMS,isomer #19	C[Si](C)(C)OC1CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)/C(=C/C#N)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3003.7	Semi standard non polar	33892256
Dide-O-methylsimmondsin,5TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)/C2=C\C#N)C(O)C(O[Si](C)(C)C)C1O	2986.5	Semi standard non polar	33892256
Dide-O-methylsimmondsin,5TMS,isomer #20	C[Si](C)(C)OC1CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)/C(=C/C#N)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2972.9	Semi standard non polar	33892256
Dide-O-methylsimmondsin,5TMS,isomer #21	C[Si](C)(C)OC1/C(=C\C#N)C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)CC(O)C1O[Si](C)(C)C	2988.8	Semi standard non polar	33892256
Dide-O-methylsimmondsin,5TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)/C2=C\C#N)C(O)C(O)C1O[Si](C)(C)C	2996.5	Semi standard non polar	33892256
Dide-O-methylsimmondsin,5TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)/C2=C\C#N)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2972.8	Semi standard non polar	33892256
Dide-O-methylsimmondsin,5TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)/C2=C\C#N)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2993.8	Semi standard non polar	33892256
Dide-O-methylsimmondsin,5TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)/C2=C\C#N)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2995.2	Semi standard non polar	33892256
Dide-O-methylsimmondsin,5TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2CC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)/C2=C\C#N)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2962.1	Semi standard non polar	33892256
Dide-O-methylsimmondsin,5TMS,isomer #8	C[Si](C)(C)OCC1OC(OC2CC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)/C2=C\C#N)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2984.5	Semi standard non polar	33892256
Dide-O-methylsimmondsin,5TMS,isomer #9	C[Si](C)(C)OCC1OC(OC2CC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)/C2=C\C#N)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2990.5	Semi standard non polar	33892256
Dide-O-methylsimmondsin,6TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)/C2=C\C#N)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2921.9	Semi standard non polar	33892256
Dide-O-methylsimmondsin,6TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)/C2=C\C#N)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2938.8	Semi standard non polar	33892256
Dide-O-methylsimmondsin,6TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)/C2=C\C#N)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2951.0	Semi standard non polar	33892256
Dide-O-methylsimmondsin,6TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)/C2=C\C#N)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2924.6	Semi standard non polar	33892256
Dide-O-methylsimmondsin,6TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2CC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)/C2=C\C#N)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2920.4	Semi standard non polar	33892256
Dide-O-methylsimmondsin,6TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2CC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)/C2=C\C#N)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2927.8	Semi standard non polar	33892256
Dide-O-methylsimmondsin,6TMS,isomer #7	C[Si](C)(C)OC1CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)/C(=C/C#N)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2913.8	Semi standard non polar	33892256
Dide-O-methylsimmondsin,7TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)/C2=C\C#N)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2893.6	Semi standard non polar	33892256
Dide-O-methylsimmondsin,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2CC(O)C(O)C(O)/C2=C\C#N)C(O)C(O)C1O	3383.4	Semi standard non polar	33892256
Dide-O-methylsimmondsin,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1CC(OC2OC(CO)C(O)C(O)C2O)/C(=C/C#N)C(O)C1O	3402.7	Semi standard non polar	33892256
Dide-O-methylsimmondsin,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(O)CC(OC2OC(CO)C(O)C(O)C2O)/C(=C/C#N)C1O	3416.1	Semi standard non polar	33892256
Dide-O-methylsimmondsin,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1/C(=C\C#N)C(OC2OC(CO)C(O)C(O)C2O)CC(O)C1O	3400.8	Semi standard non polar	33892256
Dide-O-methylsimmondsin,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(OC2CC(O)C(O)C(O)/C2=C\C#N)OC(CO)C(O)C1O	3387.5	Semi standard non polar	33892256
Dide-O-methylsimmondsin,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC2CC(O)C(O)C(O)/C2=C\C#N)C1O	3395.8	Semi standard non polar	33892256
Dide-O-methylsimmondsin,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2CC(O)C(O)C(O)/C2=C\C#N)C(O)C1O	3405.8	Semi standard non polar	33892256
Dide-O-methylsimmondsin,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2CC(O[Si](C)(C)C(C)(C)C)C(O)C(O)/C2=C\C#N)C(O)C(O)C1O	3530.3	Semi standard non polar	33892256
Dide-O-methylsimmondsin,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1CC(OC2OC(CO)C(O)C(O)C2O)/C(=C/C#N)C(O[Si](C)(C)C(C)(C)C)C1O	3556.1	Semi standard non polar	33892256
Dide-O-methylsimmondsin,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1CC(OC2OC(CO)C(O)C(O)C2O)/C(=C/C#N)C(O)C1O[Si](C)(C)C(C)(C)C	3549.9	Semi standard non polar	33892256
Dide-O-methylsimmondsin,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1C(O)CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)/C(=C/C#N)C1O	3560.4	Semi standard non polar	33892256
Dide-O-methylsimmondsin,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1C(O)CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)/C(=C/C#N)C1O	3556.1	Semi standard non polar	33892256
Dide-O-methylsimmondsin,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1C(O)CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)/C(=C/C#N)C1O	3543.9	Semi standard non polar	33892256
Dide-O-methylsimmondsin,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1/C(=C\C#N)C(OC2OC(CO)C(O)C(O)C2O)CC(O)C1O[Si](C)(C)C(C)(C)C	3547.3	Semi standard non polar	33892256
Dide-O-methylsimmondsin,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1/C(=C\C#N)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)CC(O)C1O	3544.4	Semi standard non polar	33892256
Dide-O-methylsimmondsin,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1/C(=C\C#N)C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)CC(O)C1O	3539.6	Semi standard non polar	33892256
Dide-O-methylsimmondsin,2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1/C(=C\C#N)C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)CC(O)C1O	3531.5	Semi standard non polar	33892256
Dide-O-methylsimmondsin,2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2CC(O)C(O)C(O)/C2=C\C#N)C(O[Si](C)(C)C(C)(C)C)C1O	3535.4	Semi standard non polar	33892256
Dide-O-methylsimmondsin,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2CC(O)C(O[Si](C)(C)C(C)(C)C)C(O)/C2=C\C#N)C(O)C(O)C1O	3548.1	Semi standard non polar	33892256
Dide-O-methylsimmondsin,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1C(OC2CC(O)C(O)C(O)/C2=C\C#N)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	3533.7	Semi standard non polar	33892256
Dide-O-methylsimmondsin,2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2CC(O)C(O)C(O)/C2=C\C#N)C(O)C1O[Si](C)(C)C(C)(C)C	3535.3	Semi standard non polar	33892256
Dide-O-methylsimmondsin,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2CC(O)C(O)C(O[Si](C)(C)C(C)(C)C)/C2=C\C#N)C(O)C(O)C1O	3532.3	Semi standard non polar	33892256
Dide-O-methylsimmondsin,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2CC(O)C(O)C(O)/C2=C\C#N)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3539.3	Semi standard non polar	33892256
Dide-O-methylsimmondsin,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2CC(O)C(O)C(O)/C2=C\C#N)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3540.6	Semi standard non polar	33892256
Dide-O-methylsimmondsin,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OC2CC(O)C(O)C(O)/C2=C\C#N)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3543.3	Semi standard non polar	33892256
Dide-O-methylsimmondsin,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)/C(=C/C#N)C(O)C1O	3539.8	Semi standard non polar	33892256
Dide-O-methylsimmondsin,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)/C(=C/C#N)C(O)C1O	3528.1	Semi standard non polar	33892256
Dide-O-methylsimmondsin,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)/C(=C/C#N)C(O)C1O	3524.7	Semi standard non polar	33892256
Dide-O-methylsimmondsin,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)/C2=C\C#N)C(O)C(O)C1O	3667.8	Semi standard non polar	33892256
Dide-O-methylsimmondsin,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC1OC(OC2CC(O)C(O)C(O[Si](C)(C)C(C)(C)C)/C2=C\C#N)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3679.7	Semi standard non polar	33892256
Dide-O-methylsimmondsin,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OCC1OC(OC2CC(O)C(O)C(O[Si](C)(C)C(C)(C)C)/C2=C\C#N)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3683.8	Semi standard non polar	33892256
Dide-O-methylsimmondsin,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OCC1OC(OC2CC(O)C(O)C(O[Si](C)(C)C(C)(C)C)/C2=C\C#N)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3679.9	Semi standard non polar	33892256
Dide-O-methylsimmondsin,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OCC1OC(OC2CC(O)C(O)C(O)/C2=C\C#N)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3688.9	Semi standard non polar	33892256
Dide-O-methylsimmondsin,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OCC1OC(OC2CC(O)C(O)C(O)/C2=C\C#N)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3688.7	Semi standard non polar	33892256
Dide-O-methylsimmondsin,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OCC1OC(OC2CC(O)C(O)C(O)/C2=C\C#N)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3696.1	Semi standard non polar	33892256
Dide-O-methylsimmondsin,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)/C(=C/C#N)C(O)C1O	3658.3	Semi standard non polar	33892256
Dide-O-methylsimmondsin,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)/C(=C/C#N)C(O)C1O	3655.7	Semi standard non polar	33892256
Dide-O-methylsimmondsin,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)/C(=C/C#N)C(O[Si](C)(C)C(C)(C)C)C1O	3696.4	Semi standard non polar	33892256
Dide-O-methylsimmondsin,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)/C(=C/C#N)C(O)C1O[Si](C)(C)C(C)(C)C	3685.2	Semi standard non polar	33892256
Dide-O-methylsimmondsin,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2CC(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)/C2=C\C#N)C(O)C(O)C1O	3679.5	Semi standard non polar	33892256
Dide-O-methylsimmondsin,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)/C(=C/C#N)C(O)C1O	3658.2	Semi standard non polar	33892256
Dide-O-methylsimmondsin,3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)/C(=C/C#N)C(O[Si](C)(C)C(C)(C)C)C1O	3699.7	Semi standard non polar	33892256
Dide-O-methylsimmondsin,3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)/C(=C/C#N)C(O)C1O[Si](C)(C)C(C)(C)C	3684.6	Semi standard non polar	33892256
Dide-O-methylsimmondsin,3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)/C(=C/C#N)C(O[Si](C)(C)C(C)(C)C)C1O	3696.6	Semi standard non polar	33892256
Dide-O-methylsimmondsin,3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)/C(=C/C#N)C(O)C1O[Si](C)(C)C(C)(C)C	3674.9	Semi standard non polar	33892256
Dide-O-methylsimmondsin,3TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1CC(OC2OC(CO)C(O)C(O)C2O)/C(=C/C#N)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3699.2	Semi standard non polar	33892256
Dide-O-methylsimmondsin,3TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC1C(O)CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)/C(=C/C#N)C1O	3700.2	Semi standard non polar	33892256
Dide-O-methylsimmondsin,3TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC1C(O)CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)/C(=C/C#N)C1O	3692.8	Semi standard non polar	33892256
Dide-O-methylsimmondsin,3TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC1/C(=C\C#N)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)CC(O)C1O[Si](C)(C)C(C)(C)C	3703.6	Semi standard non polar	33892256
Dide-O-methylsimmondsin,3TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OC1C(O)CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)/C(=C/C#N)C1O	3697.1	Semi standard non polar	33892256
Dide-O-methylsimmondsin,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2CC(O[Si](C)(C)C(C)(C)C)C(O)C(O)/C2=C\C#N)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3660.3	Semi standard non polar	33892256
Dide-O-methylsimmondsin,3TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OC1/C(=C\C#N)C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)CC(O)C1O[Si](C)(C)C(C)(C)C	3700.3	Semi standard non polar	33892256
Dide-O-methylsimmondsin,3TBDMS,isomer #31	CC(C)(C)[Si](C)(C)OC1/C(=C\C#N)C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)CC(O)C1O[Si](C)(C)C(C)(C)C	3699.1	Semi standard non polar	33892256
Dide-O-methylsimmondsin,3TBDMS,isomer #32	CC(C)(C)[Si](C)(C)OC1/C(=C\C#N)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)CC(O)C1O	3684.8	Semi standard non polar	33892256
Dide-O-methylsimmondsin,3TBDMS,isomer #33	CC(C)(C)[Si](C)(C)OC1/C(=C\C#N)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)CC(O)C1O	3681.2	Semi standard non polar	33892256
Dide-O-methylsimmondsin,3TBDMS,isomer #34	CC(C)(C)[Si](C)(C)OC1/C(=C\C#N)C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)CC(O)C1O	3685.5	Semi standard non polar	33892256
Dide-O-methylsimmondsin,3TBDMS,isomer #35	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2CC(O)C(O)C(O)/C2=C\C#N)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3682.7	Semi standard non polar	33892256
Dide-O-methylsimmondsin,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2CC(O[Si](C)(C)C(C)(C)C)C(O)C(O)/C2=C\C#N)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3665.0	Semi standard non polar	33892256
Dide-O-methylsimmondsin,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2CC(O[Si](C)(C)C(C)(C)C)C(O)C(O)/C2=C\C#N)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3661.4	Semi standard non polar	33892256
Dide-O-methylsimmondsin,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OC2CC(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)/C2=C\C#N)C(O)C(O)C1O	3679.2	Semi standard non polar	33892256
Dide-O-methylsimmondsin,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(OC2CC(O)C(O[Si](C)(C)C(C)(C)C)C(O)/C2=C\C#N)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3694.3	Semi standard non polar	33892256
Dide-O-methylsimmondsin,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC1OC(OC2CC(O)C(O[Si](C)(C)C(C)(C)C)C(O)/C2=C\C#N)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3698.6	Semi standard non polar	33892256
Dide-O-methylsimmondsin,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC1OC(OC2CC(O)C(O[Si](C)(C)C(C)(C)C)C(O)/C2=C\C#N)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3694.2	Semi standard non polar	33892256
Dide-O-methylsimmondsin,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2CC(O[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)/C2=C\C#N)C(O)C(O)C1O	3821.0	Semi standard non polar	33892256
Dide-O-methylsimmondsin,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC1OC(OC2CC(O[Si](C)(C)C(C)(C)C)C(O)C(O)/C2=C\C#N)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3818.1	Semi standard non polar	33892256
Dide-O-methylsimmondsin,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OCC1OC(OC2CC(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)/C2=C\C#N)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3827.7	Semi standard non polar	33892256
Dide-O-methylsimmondsin,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OCC1OC(OC2CC(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)/C2=C\C#N)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3832.5	Semi standard non polar	33892256
Dide-O-methylsimmondsin,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OCC1OC(OC2CC(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)/C2=C\C#N)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3824.2	Semi standard non polar	33892256
Dide-O-methylsimmondsin,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OCC1OC(OC2CC(O)C(O[Si](C)(C)C(C)(C)C)C(O)/C2=C\C#N)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3850.2	Semi standard non polar	33892256
Dide-O-methylsimmondsin,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OCC1OC(OC2CC(O)C(O[Si](C)(C)C(C)(C)C)C(O)/C2=C\C#N)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3847.4	Semi standard non polar	33892256
Dide-O-methylsimmondsin,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OCC1OC(OC2CC(O)C(O[Si](C)(C)C(C)(C)C)C(O)/C2=C\C#N)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3857.4	Semi standard non polar	33892256
Dide-O-methylsimmondsin,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OCC1OC(OC2CC(O)C(O)C(O[Si](C)(C)C(C)(C)C)/C2=C\C#N)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3833.4	Semi standard non polar	33892256
Dide-O-methylsimmondsin,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OCC1OC(OC2CC(O)C(O)C(O[Si](C)(C)C(C)(C)C)/C2=C\C#N)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3828.9	Semi standard non polar	33892256
Dide-O-methylsimmondsin,4TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OCC1OC(OC2CC(O)C(O)C(O[Si](C)(C)C(C)(C)C)/C2=C\C#N)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3838.9	Semi standard non polar	33892256
Dide-O-methylsimmondsin,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)/C2=C\C#N)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3822.2	Semi standard non polar	33892256
Dide-O-methylsimmondsin,4TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OCC1OC(OC2CC(O)C(O)C(O)/C2=C\C#N)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	3846.9	Semi standard non polar	33892256
Dide-O-methylsimmondsin,4TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)/C(=C/C#N)C(O)C1O	3796.2	Semi standard non polar	33892256
Dide-O-methylsimmondsin,4TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)/C(=C/C#N)C(O[Si](C)(C)C(C)(C)C)C1O	3853.7	Semi standard non polar	33892256
Dide-O-methylsimmondsin,4TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)/C(=C/C#N)C(O)C1O[Si](C)(C)C(C)(C)C	3840.4	Semi standard non polar	33892256
Dide-O-methylsimmondsin,4TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)/C(=C/C#N)C(O[Si](C)(C)C(C)(C)C)C1O	3845.5	Semi standard non polar	33892256
Dide-O-methylsimmondsin,4TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)/C(=C/C#N)C(O)C1O[Si](C)(C)C(C)(C)C	3832.0	Semi standard non polar	33892256
Dide-O-methylsimmondsin,4TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC1CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)/C(=C/C#N)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3852.6	Semi standard non polar	33892256
Dide-O-methylsimmondsin,4TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC1CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)/C(=C/C#N)C(O[Si](C)(C)C(C)(C)C)C1O	3853.3	Semi standard non polar	33892256
Dide-O-methylsimmondsin,4TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC1CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)/C(=C/C#N)C(O)C1O[Si](C)(C)C(C)(C)C	3840.6	Semi standard non polar	33892256
Dide-O-methylsimmondsin,4TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OC1CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)/C(=C/C#N)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3856.5	Semi standard non polar	33892256
Dide-O-methylsimmondsin,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)/C2=C\C#N)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3833.4	Semi standard non polar	33892256
Dide-O-methylsimmondsin,4TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OC1CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)/C(=C/C#N)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3852.6	Semi standard non polar	33892256
Dide-O-methylsimmondsin,4TBDMS,isomer #31	CC(C)(C)[Si](C)(C)OC1C(O)CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)/C(=C/C#N)C1O	3842.7	Semi standard non polar	33892256
Dide-O-methylsimmondsin,4TBDMS,isomer #32	CC(C)(C)[Si](C)(C)OC1/C(=C\C#N)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)CC(O)C1O[Si](C)(C)C(C)(C)C	3843.0	Semi standard non polar	33892256
Dide-O-methylsimmondsin,4TBDMS,isomer #33	CC(C)(C)[Si](C)(C)OC1/C(=C\C#N)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)CC(O)C1O[Si](C)(C)C(C)(C)C	3832.9	Semi standard non polar	33892256
Dide-O-methylsimmondsin,4TBDMS,isomer #34	CC(C)(C)[Si](C)(C)OC1/C(=C\C#N)C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)CC(O)C1O[Si](C)(C)C(C)(C)C	3841.8	Semi standard non polar	33892256
Dide-O-methylsimmondsin,4TBDMS,isomer #35	CC(C)(C)[Si](C)(C)OC1/C(=C\C#N)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)CC(O)C1O	3824.7	Semi standard non polar	33892256
Dide-O-methylsimmondsin,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)/C2=C\C#N)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3820.2	Semi standard non polar	33892256
Dide-O-methylsimmondsin,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2CC(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)/C2=C\C#N)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3841.7	Semi standard non polar	33892256
Dide-O-methylsimmondsin,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OC2CC(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)/C2=C\C#N)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3845.1	Semi standard non polar	33892256
Dide-O-methylsimmondsin,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(OC2CC(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)/C2=C\C#N)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3834.9	Semi standard non polar	33892256
Dide-O-methylsimmondsin,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC1OC(OC2CC(O[Si](C)(C)C(C)(C)C)C(O)C(O)/C2=C\C#N)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3807.9	Semi standard non polar	33892256
Dide-O-methylsimmondsin,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC1OC(OC2CC(O[Si](C)(C)C(C)(C)C)C(O)C(O)/C2=C\C#N)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3804.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Dide-O-methylsimmondsin GC-MS (Non-derivatized) - 70eV, Positive	splash10-01e9-9636000000-3700a58f646d3593278b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dide-O-methylsimmondsin GC-MS (4 TMS) - 70eV, Positive	splash10-00di-3631129000-fe6eb5c95662f3dcee6a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dide-O-methylsimmondsin 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 - Dide-O-methylsimmondsin 10V, Positive-QTOF	splash10-015j-0906000000-eb56fd8ec57886943a74	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dide-O-methylsimmondsin 20V, Positive-QTOF	splash10-014i-0900000000-956579bafb6f953baa3c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dide-O-methylsimmondsin 40V, Positive-QTOF	splash10-0uxr-9800000000-33b932d0b51f08ddd09d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dide-O-methylsimmondsin 10V, Negative-QTOF	splash10-00l2-1819000000-5f0a9bccf275308f183b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dide-O-methylsimmondsin 20V, Negative-QTOF	splash10-00lr-3911000000-4cac5d901d0f6181079a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dide-O-methylsimmondsin 40V, Negative-QTOF	splash10-000x-8900000000-2e4045b877adbcc68322	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dide-O-methylsimmondsin 10V, Positive-QTOF	splash10-000t-0309000000-c9686e74daee8e5bb048	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dide-O-methylsimmondsin 20V, Positive-QTOF	splash10-0f79-0953000000-4fc824735f645affb38f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dide-O-methylsimmondsin 40V, Positive-QTOF	splash10-0zg1-8920000000-40f5c9b49deb370e8480	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dide-O-methylsimmondsin 10V, Negative-QTOF	splash10-0002-0409000000-58b7b81a1d2395cc587c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dide-O-methylsimmondsin 20V, Negative-QTOF	splash10-014i-2922000000-c98aa2864e160fd13d04	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dide-O-methylsimmondsin 40V, Negative-QTOF	splash10-014i-3900000000-0d65331f7283bb2a86af	2021-09-25	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

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

FDB021106

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

5375020

PDB ID

Not Available

ChEBI ID

168431

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 Dide-O-methylsimmondsin (HMDB0041207)

MOL for HMDB0041207 (Dide-O-methylsimmondsin)

3D MOL for HMDB0041207 (Dide-O-methylsimmondsin)

3D SDF for HMDB0041207 (Dide-O-methylsimmondsin)

3D-SDF for HMDB0041207 (Dide-O-methylsimmondsin)

PDB for HMDB0041207 (Dide-O-methylsimmondsin)

3D PDB for HMDB0041207 (Dide-O-methylsimmondsin)

SMILES for HMDB0041207 (Dide-O-methylsimmondsin)

INCHI for HMDB0041207 (Dide-O-methylsimmondsin)

Structure for HMDB0041207 (Dide-O-methylsimmondsin)

3D Structure for HMDB0041207 (Dide-O-methylsimmondsin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra