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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:56:42 UTC

Update Date

2022-03-07 02:56:57 UTC

HMDB ID

HMDB0041273

Secondary Accession Numbers

HMDB41273

Metabolite Identification

Common Name

Myzodendrone

Description

Myzodendrone 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. Myzodendrone has been detected, but not quantified in, fruits. This could make myzodendrone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Myzodendrone.

Structure

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

HMDB0041273
     RDKit          3D
Myzodendrone
 46 47  0  0  0  0  0  0  0  0999 V2000
    3.7123    0.4050    3.6243 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1715   -0.0668    2.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9776   -0.0420    2.1650 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1224   -0.5208    1.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5761   -0.9966    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8019   -0.0357   -0.7797 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5133    0.8601   -1.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8675    1.7797   -2.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4787    1.8196   -2.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    2.7532   -3.1669 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7385    0.9584   -1.5862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6077    1.0124   -1.5887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5658    0.2911   -0.9047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4214    1.1098   -0.2157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4909    0.5326    0.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6195    1.0673    1.7992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7120    0.4935    2.4487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4920   -0.9642    0.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7973   -1.3814    0.6795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0709   -1.5922   -0.8804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1354   -2.5836   -0.5950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4088   -0.5939   -1.8067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6135   -1.2826   -2.7136 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4213    0.0527   -0.8127 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5384    1.1335    3.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9326    0.8409    4.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2263   -0.4548    4.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8755    0.2943    1.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8065   -1.2982    1.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3871   -1.4217   -0.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9584   -1.9173    0.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6016    0.8245   -1.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4338    2.4597   -2.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3529    3.3923   -3.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0720   -0.4160   -0.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4109    0.8969   -0.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8050    2.1605    1.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6846    0.8159    2.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4255   -0.0038    3.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8776   -1.2998    1.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1705   -1.9427   -0.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9102   -2.0960   -1.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6733   -2.3118    0.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1732    0.0354   -2.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0915   -2.0908   -3.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9105   -0.6767   -0.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 11 24  2  0
 24  6  1  0
 22 13  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  7 32  1  0
  8 33  1  0
 10 34  1  0
 13 35  1  0
 15 36  1  0
 16 37  1  0
 16 38  1  0
 17 39  1  0
 18 40  1  0
 19 41  1  0
 20 42  1  0
 21 43  1  0
 22 44  1  0
 23 45  1  0
 24 46  1  0
M  END


  Mrv0541 05061312322D          

 24 25  0  0  0  0            999 V2000
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    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
    2.8579    2.4750    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
    1.4289    2.4750    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    0.0000    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    3.3000    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
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    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
   -2.1434    2.0625    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
    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
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  5  4  2  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
  9  4  1  0  0  0  0
  9  6  2  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 11 10  2  0  0  0  0
 12  7  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17  7  1  0  0  0  0
 18  8  2  0  0  0  0
 19 10  1  0  0  0  0
 20 13  1  0  0  0  0
 21 14  1  0  0  0  0
 22 15  1  0  0  0  0
 23 11  1  0  0  0  0
 23 16  1  0  0  0  0
 24 12  1  0  0  0  0
 24 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041273

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)CCC1=CC(OC2OC(CO)C(O)C(O)C2O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H22O8/c1-8(18)2-3-9-4-5-10(19)11(6-9)23-16-15(22)14(21)13(20)12(7-17)24-16/h4-6,12-17,19-22H,2-3,7H2,1H3

> <INCHI_KEY>
LMPCSMHAJDXHSV-UHFFFAOYSA-N

> <FORMULA>
C16H22O8

> <MOLECULAR_WEIGHT>
342.3411

> <EXACT_MASS>
342.13146768

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
34.04089290010502

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)butan-2-one

> <ALOGPS_LOGP>
-0.59

> <JCHEM_LOGP>
-0.49001044366666635

> <ALOGPS_LOGS>
-1.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.201706308632945

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.788296357735385

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923549076342

> <JCHEM_POLAR_SURFACE_AREA>
136.68

> <JCHEM_REFRACTIVITY>
81.6239

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.91e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)butan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041273
     RDKit          3D
Myzodendrone
 46 47  0  0  0  0  0  0  0  0999 V2000
    3.7123    0.4050    3.6243 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1715   -0.0668    2.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9776   -0.0420    2.1650 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1224   -0.5208    1.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5761   -0.9966    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8019   -0.0357   -0.7797 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5133    0.8601   -1.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8675    1.7797   -2.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4787    1.8196   -2.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    2.7532   -3.1669 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7385    0.9584   -1.5862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6077    1.0124   -1.5887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5658    0.2911   -0.9047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4214    1.1098   -0.2157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4909    0.5326    0.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6195    1.0673    1.7992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7120    0.4935    2.4487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4920   -0.9642    0.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7973   -1.3814    0.6795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0709   -1.5922   -0.8804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1354   -2.5836   -0.5950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4088   -0.5939   -1.8067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6135   -1.2826   -2.7136 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4213    0.0527   -0.8127 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5384    1.1335    3.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9326    0.8409    4.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2263   -0.4548    4.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8755    0.2943    1.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8065   -1.2982    1.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3871   -1.4217   -0.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9584   -1.9173    0.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6016    0.8245   -1.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4338    2.4597   -2.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3529    3.3923   -3.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0720   -0.4160   -0.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4109    0.8969   -0.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8050    2.1605    1.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6846    0.8159    2.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4255   -0.0038    3.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8776   -1.2998    1.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1705   -1.9427   -0.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9102   -2.0960   -1.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6733   -2.3118    0.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1732    0.0354   -2.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0915   -2.0908   -3.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9105   -0.6767   -0.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 11 24  2  0
 24  6  1  0
 22 13  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  7 32  1  0
  8 33  1  0
 10 34  1  0
 13 35  1  0
 15 36  1  0
 16 37  1  0
 16 38  1  0
 17 39  1  0
 18 40  1  0
 19 41  1  0
 20 42  1  0
 21 43  1  0
 22 44  1  0
 23 45  1  0
 24 46  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       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   1.540   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       5.335   4.620   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       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   0.000   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   6.160   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -5.335   6.160   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       4.001   8.470   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -4.001   3.850   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2    3    8                                                       
CONECT    3    2    9                                                       
CONECT    4    5    9                                                       
CONECT    5    4   10                                                       
CONECT    6    9   11                                                       
CONECT    7   12   17                                                       
CONECT    8    1    2   18                                                  
CONECT    9    3    4    6                                                  
CONECT   10    5   11   19                                                  
CONECT   11    6   10   23                                                  
CONECT   12    7   13   24                                                  
CONECT   13   12   14   20                                                  
CONECT   14   13   15   21                                                  
CONECT   15   14   16   22                                                  
CONECT   16   15   23   24                                                  
CONECT   17    7                                                            
CONECT   18    8                                                            
CONECT   19   10                                                            
CONECT   20   13                                                            
CONECT   21   14                                                            
CONECT   22   15                                                            
CONECT   23   11   16                                                       
CONECT   24   12   16                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

COMPND    HMDB0041273
HETATM    1  C1  UNL     1       3.712   0.405   3.624  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.172  -0.067   2.309  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.978  -0.042   2.165  1.00  0.00           O  
HETATM    4  C3  UNL     1       4.122  -0.521   1.302  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.576  -0.997   0.002  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.802  -0.036  -0.780  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.513   0.860  -1.591  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.868   1.780  -2.379  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.479   1.820  -2.368  1.00  0.00           C  
HETATM   10  O2  UNL     1       0.825   2.753  -3.167  1.00  0.00           O  
HETATM   11  C9  UNL     1       0.738   0.958  -1.586  1.00  0.00           C  
HETATM   12  O3  UNL     1      -0.608   1.012  -1.589  1.00  0.00           O  
HETATM   13  C10 UNL     1      -1.566   0.291  -0.905  1.00  0.00           C  
HETATM   14  O4  UNL     1      -2.421   1.110  -0.216  1.00  0.00           O  
HETATM   15  C11 UNL     1      -3.491   0.533   0.389  1.00  0.00           C  
HETATM   16  C12 UNL     1      -3.620   1.067   1.799  1.00  0.00           C  
HETATM   17  O5  UNL     1      -4.712   0.494   2.449  1.00  0.00           O  
HETATM   18  C13 UNL     1      -3.492  -0.964   0.420  1.00  0.00           C  
HETATM   19  O6  UNL     1      -4.797  -1.381   0.679  1.00  0.00           O  
HETATM   20  C14 UNL     1      -3.071  -1.592  -0.880  1.00  0.00           C  
HETATM   21  O7  UNL     1      -2.135  -2.584  -0.595  1.00  0.00           O  
HETATM   22  C15 UNL     1      -2.409  -0.594  -1.807  1.00  0.00           C  
HETATM   23  O8  UNL     1      -1.613  -1.283  -2.714  1.00  0.00           O  
HETATM   24  C16 UNL     1       1.421   0.053  -0.813  1.00  0.00           C  
HETATM   25  H1  UNL     1       4.538   1.134   3.403  1.00  0.00           H  
HETATM   26  H2  UNL     1       2.933   0.841   4.248  1.00  0.00           H  
HETATM   27  H3  UNL     1       4.226  -0.455   4.145  1.00  0.00           H  
HETATM   28  H4  UNL     1       4.875   0.294   1.035  1.00  0.00           H  
HETATM   29  H5  UNL     1       4.807  -1.298   1.771  1.00  0.00           H  
HETATM   30  H6  UNL     1       4.387  -1.422  -0.661  1.00  0.00           H  
HETATM   31  H7  UNL     1       2.958  -1.917   0.241  1.00  0.00           H  
HETATM   32  H8  UNL     1       4.602   0.824  -1.595  1.00  0.00           H  
HETATM   33  H9  UNL     1       3.434   2.460  -2.995  1.00  0.00           H  
HETATM   34  H10 UNL     1       1.353   3.392  -3.745  1.00  0.00           H  
HETATM   35  H11 UNL     1      -1.072  -0.416  -0.199  1.00  0.00           H  
HETATM   36  H12 UNL     1      -4.411   0.897  -0.160  1.00  0.00           H  
HETATM   37  H13 UNL     1      -3.805   2.161   1.800  1.00  0.00           H  
HETATM   38  H14 UNL     1      -2.685   0.816   2.363  1.00  0.00           H  
HETATM   39  H15 UNL     1      -4.426  -0.004   3.252  1.00  0.00           H  
HETATM   40  H16 UNL     1      -2.878  -1.300   1.280  1.00  0.00           H  
HETATM   41  H17 UNL     1      -5.171  -1.943  -0.016  1.00  0.00           H  
HETATM   42  H18 UNL     1      -3.910  -2.096  -1.412  1.00  0.00           H  
HETATM   43  H19 UNL     1      -1.673  -2.312   0.235  1.00  0.00           H  
HETATM   44  H20 UNL     1      -3.173   0.035  -2.298  1.00  0.00           H  
HETATM   45  H21 UNL     1      -2.092  -2.091  -3.037  1.00  0.00           H  
HETATM   46  H22 UNL     1       0.910  -0.677  -0.179  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3    3    4
CONECT    4    5   28   29
CONECT    5    6   30   31
CONECT    6    7    7   24
CONECT    7    8   32
CONECT    8    9    9   33
CONECT    9   10   11
CONECT   10   34
CONECT   11   12   24   24
CONECT   12   13
CONECT   13   14   22   35
CONECT   14   15
CONECT   15   16   18   36
CONECT   16   17   37   38
CONECT   17   39
CONECT   18   19   20   40
CONECT   19   41
CONECT   20   21   22   42
CONECT   21   43
CONECT   22   23   44
CONECT   23   45
CONECT   24   46
END

HMDB0041273
     RDKit          3D
Myzodendrone
 46 47  0  0  0  0  0  0  0  0999 V2000
    3.7123    0.4050    3.6243 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1715   -0.0668    2.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9776   -0.0420    2.1650 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1224   -0.5208    1.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5761   -0.9966    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8019   -0.0357   -0.7797 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5133    0.8601   -1.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8675    1.7797   -2.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4787    1.8196   -2.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    2.7532   -3.1669 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7385    0.9584   -1.5862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6077    1.0124   -1.5887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5658    0.2911   -0.9047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4214    1.1098   -0.2157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4909    0.5326    0.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6195    1.0673    1.7992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7120    0.4935    2.4487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4920   -0.9642    0.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7973   -1.3814    0.6795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0709   -1.5922   -0.8804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1354   -2.5836   -0.5950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4088   -0.5939   -1.8067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6135   -1.2826   -2.7136 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4213    0.0527   -0.8127 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5384    1.1335    3.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9326    0.8409    4.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2263   -0.4548    4.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8755    0.2943    1.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8065   -1.2982    1.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3871   -1.4217   -0.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9584   -1.9173    0.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6016    0.8245   -1.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4338    2.4597   -2.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3529    3.3923   -3.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0720   -0.4160   -0.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4109    0.8969   -0.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8050    2.1605    1.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6846    0.8159    2.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4255   -0.0038    3.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8776   -1.2998    1.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1705   -1.9427   -0.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9102   -2.0960   -1.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6733   -2.3118    0.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1732    0.0354   -2.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0915   -2.0908   -3.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9105   -0.6767   -0.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 11 24  2  0
 24  6  1  0
 22 13  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  7 32  1  0
  8 33  1  0
 10 34  1  0
 13 35  1  0
 15 36  1  0
 16 37  1  0
 16 38  1  0
 17 39  1  0
 18 40  1  0
 19 41  1  0
 20 42  1  0
 21 43  1  0
 22 44  1  0
 23 45  1  0
 24 46  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Myzodendrone	MeSH

Chemical Formula

C₁₆H₂₂O₈

Average Molecular Weight

342.3411

Monoisotopic Molecular Weight

342.13146768

IUPAC Name

4-(4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)butan-2-one

Traditional Name

4-(4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)butan-2-one

CAS Registry Number

101705-37-7

SMILES

CC(=O)CCC1=CC(OC2OC(CO)C(O)C(O)C2O)=C(O)C=C1

InChI Identifier

InChI=1S/C16H22O8/c1-8(18)2-3-9-4-5-10(19)11(6-9)23-16-15(22)14(21)13(20)12(7-17)24-16/h4-6,12-17,19-22H,2-3,7H2,1H3

InChI Key

LMPCSMHAJDXHSV-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
Hexose monosaccharide
O-glycosyl compound
Phenoxy compound
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Oxane
Monosaccharide
Monocyclic benzene moiety
Secondary alcohol
Ketone
Polyol
Acetal
Organoheterocyclic compound
Oxacycle
Primary alcohol
Alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0041273)
Cytoplasm (HMDB: HMDB0041273)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041273)

Source

Exogenous

Exogenous (HMDB: HMDB0041273)

Food

Food (HMDB: HMDB0041273)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0041273)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0041273)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	120 - 123 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	82450 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	5.91 g/L	ALOGPS
logP	-0.59	ALOGPS
logP	-0.49	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	9.79	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	136.68 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	81.62 m³·mol⁻¹	ChemAxon
Polarizability	34.04 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	180.325	31661259
DarkChem	[M-H]-	178.985	31661259
DeepCCS	[M+H]+	179.249	30932474
DeepCCS	[M-H]-	176.814	30932474
DeepCCS	[M-2H]-	210.534	30932474
DeepCCS	[M+Na]+	185.941	30932474
AllCCS	[M+H]+	181.2	32859911
AllCCS	[M+H-H2O]+	178.2	32859911
AllCCS	[M+NH4]+	183.9	32859911
AllCCS	[M+Na]+	184.7	32859911
AllCCS	[M-H]-	178.6	32859911
AllCCS	[M+Na-2H]-	178.8	32859911
AllCCS	[M+HCOO]-	179.2	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	3.12 minutes	32390414
Predicted by Siyang on May 30, 2022	10.0896 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	5.09 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	151.2 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1262.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	201.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	89.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	167.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	59.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	290.5 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	308.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	293.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	649.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	312.9 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	906.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	193.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	215.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	461.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	364.1 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	165.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Myzodendrone	CC(=O)CCC1=CC(OC2OC(CO)C(O)C(O)C2O)=C(O)C=C1	4565.3	Standard polar	33892256
Myzodendrone	CC(=O)CCC1=CC(OC2OC(CO)C(O)C(O)C2O)=C(O)C=C1	3042.6	Standard non polar	33892256
Myzodendrone	CC(=O)CCC1=CC(OC2OC(CO)C(O)C(O)C2O)=C(O)C=C1	2976.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Myzodendrone,1TMS,isomer #1	CC(=O)CCC1=CC=C(O)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=C1	2974.3	Semi standard non polar	33892256
Myzodendrone,1TMS,isomer #2	CC(=O)CCC1=CC=C(O)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=C1	2940.6	Semi standard non polar	33892256
Myzodendrone,1TMS,isomer #3	CC(=O)CCC1=CC=C(O)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=C1	2933.7	Semi standard non polar	33892256
Myzodendrone,1TMS,isomer #4	CC(=O)CCC1=CC=C(O)C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=C1	2945.9	Semi standard non polar	33892256
Myzodendrone,1TMS,isomer #5	CC(=O)CCC1=CC=C(O[Si](C)(C)C)C(OC2OC(CO)C(O)C(O)C2O)=C1	3015.8	Semi standard non polar	33892256
Myzodendrone,1TMS,isomer #6	CC(=CCC1=CC=C(O)C(OC2OC(CO)C(O)C(O)C2O)=C1)O[Si](C)(C)C	3189.4	Semi standard non polar	33892256
Myzodendrone,1TMS,isomer #7	C=C(CCC1=CC=C(O)C(OC2OC(CO)C(O)C(O)C2O)=C1)O[Si](C)(C)C	3020.3	Semi standard non polar	33892256
Myzodendrone,2TMS,isomer #1	CC(=O)CCC1=CC=C(O[Si](C)(C)C)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=C1	2964.2	Semi standard non polar	33892256
Myzodendrone,2TMS,isomer #10	CC(=CCC1=CC=C(O)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=C1)O[Si](C)(C)C	3091.6	Semi standard non polar	33892256
Myzodendrone,2TMS,isomer #11	C=C(CCC1=CC=C(O)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=C1)O[Si](C)(C)C	2943.7	Semi standard non polar	33892256
Myzodendrone,2TMS,isomer #12	CC(=O)CCC1=CC=C(O[Si](C)(C)C)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=C1	2942.9	Semi standard non polar	33892256
Myzodendrone,2TMS,isomer #13	CC(=O)CCC1=CC=C(O)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	2917.7	Semi standard non polar	33892256
Myzodendrone,2TMS,isomer #14	CC(=CCC1=CC=C(O)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=C1)O[Si](C)(C)C	3094.9	Semi standard non polar	33892256
Myzodendrone,2TMS,isomer #15	C=C(CCC1=CC=C(O)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=C1)O[Si](C)(C)C	2933.2	Semi standard non polar	33892256
Myzodendrone,2TMS,isomer #16	CC(=O)CCC1=CC=C(O[Si](C)(C)C)C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=C1	2959.7	Semi standard non polar	33892256
Myzodendrone,2TMS,isomer #17	CC(=CCC1=CC=C(O)C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=C1)O[Si](C)(C)C	3094.9	Semi standard non polar	33892256
Myzodendrone,2TMS,isomer #18	C=C(CCC1=CC=C(O)C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=C1)O[Si](C)(C)C	2954.1	Semi standard non polar	33892256
Myzodendrone,2TMS,isomer #19	CC(=CCC1=CC=C(O[Si](C)(C)C)C(OC2OC(CO)C(O)C(O)C2O)=C1)O[Si](C)(C)C	3146.8	Semi standard non polar	33892256
Myzodendrone,2TMS,isomer #2	CC(=O)CCC1=CC=C(O)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=C1	2930.5	Semi standard non polar	33892256
Myzodendrone,2TMS,isomer #20	C=C(CCC1=CC=C(O[Si](C)(C)C)C(OC2OC(CO)C(O)C(O)C2O)=C1)O[Si](C)(C)C	2987.6	Semi standard non polar	33892256
Myzodendrone,2TMS,isomer #3	CC(=O)CCC1=CC=C(O)C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=C1	2920.8	Semi standard non polar	33892256
Myzodendrone,2TMS,isomer #4	CC(=O)CCC1=CC=C(O)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=C1	2926.2	Semi standard non polar	33892256
Myzodendrone,2TMS,isomer #5	CC(=CCC1=CC=C(O)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=C1)O[Si](C)(C)C	3095.2	Semi standard non polar	33892256
Myzodendrone,2TMS,isomer #6	C=C(CCC1=CC=C(O)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=C1)O[Si](C)(C)C	2960.8	Semi standard non polar	33892256
Myzodendrone,2TMS,isomer #7	CC(=O)CCC1=CC=C(O[Si](C)(C)C)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=C1	2957.6	Semi standard non polar	33892256
Myzodendrone,2TMS,isomer #8	CC(=O)CCC1=CC=C(O)C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1	2895.4	Semi standard non polar	33892256
Myzodendrone,2TMS,isomer #9	CC(=O)CCC1=CC=C(O)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1	2907.1	Semi standard non polar	33892256
Myzodendrone,3TMS,isomer #1	CC(=O)CCC1=CC=C(O[Si](C)(C)C)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=C1	2924.0	Semi standard non polar	33892256
Myzodendrone,3TMS,isomer #10	CC(=O)CCC1=CC=C(O)C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	2903.5	Semi standard non polar	33892256
Myzodendrone,3TMS,isomer #11	CC(=CCC1=CC=C(O)C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=C1)O[Si](C)(C)C	3033.8	Semi standard non polar	33892256
Myzodendrone,3TMS,isomer #12	C=C(CCC1=CC=C(O)C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=C1)O[Si](C)(C)C	2891.1	Semi standard non polar	33892256
Myzodendrone,3TMS,isomer #13	CC(=CCC1=CC=C(O)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=C1)O[Si](C)(C)C	3024.7	Semi standard non polar	33892256
Myzodendrone,3TMS,isomer #14	C=C(CCC1=CC=C(O)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=C1)O[Si](C)(C)C	2920.3	Semi standard non polar	33892256
Myzodendrone,3TMS,isomer #15	CC(=O)CCC1=CC=C(O[Si](C)(C)C)C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1	2897.2	Semi standard non polar	33892256
Myzodendrone,3TMS,isomer #16	CC(=O)CCC1=CC=C(O[Si](C)(C)C)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1	2919.3	Semi standard non polar	33892256
Myzodendrone,3TMS,isomer #17	CC(=CCC1=CC=C(O[Si](C)(C)C)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=C1)O[Si](C)(C)C	3037.6	Semi standard non polar	33892256
Myzodendrone,3TMS,isomer #18	C=C(CCC1=CC=C(O[Si](C)(C)C)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=C1)O[Si](C)(C)C	2925.4	Semi standard non polar	33892256
Myzodendrone,3TMS,isomer #19	CC(=O)CCC1=CC=C(O)C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	2895.1	Semi standard non polar	33892256
Myzodendrone,3TMS,isomer #2	CC(=O)CCC1=CC=C(O[Si](C)(C)C)C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=C1	2905.3	Semi standard non polar	33892256
Myzodendrone,3TMS,isomer #20	CC(=CCC1=CC=C(O)C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1)O[Si](C)(C)C	3005.6	Semi standard non polar	33892256
Myzodendrone,3TMS,isomer #21	C=C(CCC1=CC=C(O)C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1)O[Si](C)(C)C	2885.6	Semi standard non polar	33892256
Myzodendrone,3TMS,isomer #22	CC(=CCC1=CC=C(O)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1)O[Si](C)(C)C	3021.2	Semi standard non polar	33892256
Myzodendrone,3TMS,isomer #23	C=C(CCC1=CC=C(O)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1)O[Si](C)(C)C	2902.9	Semi standard non polar	33892256
Myzodendrone,3TMS,isomer #24	CC(=O)CCC1=CC=C(O[Si](C)(C)C)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	2918.2	Semi standard non polar	33892256
Myzodendrone,3TMS,isomer #25	CC(=CCC1=CC=C(O[Si](C)(C)C)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=C1)O[Si](C)(C)C	3034.1	Semi standard non polar	33892256
Myzodendrone,3TMS,isomer #26	C=C(CCC1=CC=C(O[Si](C)(C)C)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=C1)O[Si](C)(C)C	2909.5	Semi standard non polar	33892256
Myzodendrone,3TMS,isomer #27	CC(=CCC1=CC=C(O)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1)O[Si](C)(C)C	3022.8	Semi standard non polar	33892256
Myzodendrone,3TMS,isomer #28	C=C(CCC1=CC=C(O)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1)O[Si](C)(C)C	2902.7	Semi standard non polar	33892256
Myzodendrone,3TMS,isomer #29	CC(=CCC1=CC=C(O[Si](C)(C)C)C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=C1)O[Si](C)(C)C	3041.5	Semi standard non polar	33892256
Myzodendrone,3TMS,isomer #3	CC(=O)CCC1=CC=C(O[Si](C)(C)C)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=C1	2926.8	Semi standard non polar	33892256
Myzodendrone,3TMS,isomer #30	C=C(CCC1=CC=C(O[Si](C)(C)C)C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=C1)O[Si](C)(C)C	2933.7	Semi standard non polar	33892256
Myzodendrone,3TMS,isomer #4	CC(=CCC1=CC=C(O[Si](C)(C)C)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=C1)O[Si](C)(C)C	3028.2	Semi standard non polar	33892256
Myzodendrone,3TMS,isomer #5	C=C(CCC1=CC=C(O[Si](C)(C)C)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=C1)O[Si](C)(C)C	2919.5	Semi standard non polar	33892256
Myzodendrone,3TMS,isomer #6	CC(=O)CCC1=CC=C(O)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1	2902.9	Semi standard non polar	33892256
Myzodendrone,3TMS,isomer #7	CC(=O)CCC1=CC=C(O)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1	2929.5	Semi standard non polar	33892256
Myzodendrone,3TMS,isomer #8	CC(=CCC1=CC=C(O)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=C1)O[Si](C)(C)C	3027.3	Semi standard non polar	33892256
Myzodendrone,3TMS,isomer #9	C=C(CCC1=CC=C(O)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=C1)O[Si](C)(C)C	2909.0	Semi standard non polar	33892256
Myzodendrone,4TMS,isomer #1	CC(=O)CCC1=CC=C(O[Si](C)(C)C)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1	2911.6	Semi standard non polar	33892256
Myzodendrone,4TMS,isomer #10	CC(=O)CCC1=CC=C(O)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	2916.5	Semi standard non polar	33892256
Myzodendrone,4TMS,isomer #11	CC(=CCC1=CC=C(O)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1)O[Si](C)(C)C	2993.0	Semi standard non polar	33892256
Myzodendrone,4TMS,isomer #12	C=C(CCC1=CC=C(O)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1)O[Si](C)(C)C	2887.7	Semi standard non polar	33892256
Myzodendrone,4TMS,isomer #13	CC(=CCC1=CC=C(O)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1)O[Si](C)(C)C	3023.1	Semi standard non polar	33892256
Myzodendrone,4TMS,isomer #14	C=C(CCC1=CC=C(O)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1)O[Si](C)(C)C	2921.7	Semi standard non polar	33892256
Myzodendrone,4TMS,isomer #15	CC(=CCC1=CC=C(O)C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1)O[Si](C)(C)C	2989.7	Semi standard non polar	33892256
Myzodendrone,4TMS,isomer #16	C=C(CCC1=CC=C(O)C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1)O[Si](C)(C)C	2886.7	Semi standard non polar	33892256
Myzodendrone,4TMS,isomer #17	CC(=O)CCC1=CC=C(O[Si](C)(C)C)C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	2887.6	Semi standard non polar	33892256
Myzodendrone,4TMS,isomer #18	CC(=CCC1=CC=C(O[Si](C)(C)C)C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1)O[Si](C)(C)C	2995.4	Semi standard non polar	33892256
Myzodendrone,4TMS,isomer #19	C=C(CCC1=CC=C(O[Si](C)(C)C)C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1)O[Si](C)(C)C	2896.0	Semi standard non polar	33892256
Myzodendrone,4TMS,isomer #2	CC(=O)CCC1=CC=C(O[Si](C)(C)C)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1	2939.1	Semi standard non polar	33892256
Myzodendrone,4TMS,isomer #20	CC(=CCC1=CC=C(O[Si](C)(C)C)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1)O[Si](C)(C)C	3016.8	Semi standard non polar	33892256
Myzodendrone,4TMS,isomer #21	C=C(CCC1=CC=C(O[Si](C)(C)C)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1)O[Si](C)(C)C	2922.0	Semi standard non polar	33892256
Myzodendrone,4TMS,isomer #22	CC(=CCC1=CC=C(O)C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1)O[Si](C)(C)C	2973.0	Semi standard non polar	33892256
Myzodendrone,4TMS,isomer #23	C=C(CCC1=CC=C(O)C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1)O[Si](C)(C)C	2872.3	Semi standard non polar	33892256
Myzodendrone,4TMS,isomer #24	CC(=CCC1=CC=C(O[Si](C)(C)C)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1)O[Si](C)(C)C	3000.0	Semi standard non polar	33892256
Myzodendrone,4TMS,isomer #25	C=C(CCC1=CC=C(O[Si](C)(C)C)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1)O[Si](C)(C)C	2901.8	Semi standard non polar	33892256
Myzodendrone,4TMS,isomer #3	CC(=CCC1=CC=C(O[Si](C)(C)C)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=C1)O[Si](C)(C)C	3011.8	Semi standard non polar	33892256
Myzodendrone,4TMS,isomer #4	C=C(CCC1=CC=C(O[Si](C)(C)C)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=C1)O[Si](C)(C)C	2913.2	Semi standard non polar	33892256
Myzodendrone,4TMS,isomer #5	CC(=O)CCC1=CC=C(O[Si](C)(C)C)C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	2913.9	Semi standard non polar	33892256
Myzodendrone,4TMS,isomer #6	CC(=CCC1=CC=C(O[Si](C)(C)C)C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=C1)O[Si](C)(C)C	3000.0	Semi standard non polar	33892256
Myzodendrone,4TMS,isomer #7	C=C(CCC1=CC=C(O[Si](C)(C)C)C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=C1)O[Si](C)(C)C	2894.9	Semi standard non polar	33892256
Myzodendrone,4TMS,isomer #8	CC(=CCC1=CC=C(O[Si](C)(C)C)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=C1)O[Si](C)(C)C	3019.7	Semi standard non polar	33892256
Myzodendrone,4TMS,isomer #9	C=C(CCC1=CC=C(O[Si](C)(C)C)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=C1)O[Si](C)(C)C	2927.4	Semi standard non polar	33892256
Myzodendrone,5TMS,isomer #1	CC(=O)CCC1=CC=C(O[Si](C)(C)C)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	2948.1	Semi standard non polar	33892256
Myzodendrone,5TMS,isomer #10	CC(=CCC1=CC=C(O[Si](C)(C)C)C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1)O[Si](C)(C)C	2991.3	Semi standard non polar	33892256
Myzodendrone,5TMS,isomer #11	C=C(CCC1=CC=C(O[Si](C)(C)C)C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1)O[Si](C)(C)C	2901.6	Semi standard non polar	33892256
Myzodendrone,5TMS,isomer #2	CC(=CCC1=CC=C(O[Si](C)(C)C)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1)O[Si](C)(C)C	3031.6	Semi standard non polar	33892256
Myzodendrone,5TMS,isomer #3	C=C(CCC1=CC=C(O[Si](C)(C)C)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1)O[Si](C)(C)C	2933.9	Semi standard non polar	33892256
Myzodendrone,5TMS,isomer #4	CC(=CCC1=CC=C(O[Si](C)(C)C)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1)O[Si](C)(C)C	3045.3	Semi standard non polar	33892256
Myzodendrone,5TMS,isomer #5	C=C(CCC1=CC=C(O[Si](C)(C)C)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1)O[Si](C)(C)C	2951.8	Semi standard non polar	33892256
Myzodendrone,5TMS,isomer #6	CC(=CCC1=CC=C(O[Si](C)(C)C)C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1)O[Si](C)(C)C	3023.1	Semi standard non polar	33892256
Myzodendrone,5TMS,isomer #7	C=C(CCC1=CC=C(O[Si](C)(C)C)C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1)O[Si](C)(C)C	2931.4	Semi standard non polar	33892256
Myzodendrone,5TMS,isomer #8	CC(=CCC1=CC=C(O)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1)O[Si](C)(C)C	3020.1	Semi standard non polar	33892256
Myzodendrone,5TMS,isomer #9	C=C(CCC1=CC=C(O)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1)O[Si](C)(C)C	2924.2	Semi standard non polar	33892256
Myzodendrone,6TMS,isomer #1	CC(=CCC1=CC=C(O[Si](C)(C)C)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1)O[Si](C)(C)C	3065.6	Semi standard non polar	33892256
Myzodendrone,6TMS,isomer #1	CC(=CCC1=CC=C(O[Si](C)(C)C)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1)O[Si](C)(C)C	2948.3	Standard non polar	33892256
Myzodendrone,6TMS,isomer #2	C=C(CCC1=CC=C(O[Si](C)(C)C)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1)O[Si](C)(C)C	2966.6	Semi standard non polar	33892256
Myzodendrone,6TMS,isomer #2	C=C(CCC1=CC=C(O[Si](C)(C)C)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1)O[Si](C)(C)C	2936.4	Standard non polar	33892256
Myzodendrone,1TBDMS,isomer #1	CC(=O)CCC1=CC=C(O)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=C1	3215.6	Semi standard non polar	33892256
Myzodendrone,1TBDMS,isomer #2	CC(=O)CCC1=CC=C(O)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1	3216.4	Semi standard non polar	33892256
Myzodendrone,1TBDMS,isomer #3	CC(=O)CCC1=CC=C(O)C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1	3207.0	Semi standard non polar	33892256
Myzodendrone,1TBDMS,isomer #4	CC(=O)CCC1=CC=C(O)C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1	3221.9	Semi standard non polar	33892256
Myzodendrone,1TBDMS,isomer #5	CC(=O)CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC2OC(CO)C(O)C(O)C2O)=C1	3275.8	Semi standard non polar	33892256
Myzodendrone,1TBDMS,isomer #6	CC(=CCC1=CC=C(O)C(OC2OC(CO)C(O)C(O)C2O)=C1)O[Si](C)(C)C(C)(C)C	3442.3	Semi standard non polar	33892256
Myzodendrone,1TBDMS,isomer #7	C=C(CCC1=CC=C(O)C(OC2OC(CO)C(O)C(O)C2O)=C1)O[Si](C)(C)C(C)(C)C	3281.5	Semi standard non polar	33892256
Myzodendrone,2TBDMS,isomer #1	CC(=O)CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=C1	3417.8	Semi standard non polar	33892256
Myzodendrone,2TBDMS,isomer #10	CC(=CCC1=CC=C(O)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1)O[Si](C)(C)C(C)(C)C	3618.7	Semi standard non polar	33892256
Myzodendrone,2TBDMS,isomer #11	C=C(CCC1=CC=C(O)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1)O[Si](C)(C)C(C)(C)C	3442.6	Semi standard non polar	33892256
Myzodendrone,2TBDMS,isomer #12	CC(=O)CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1	3422.8	Semi standard non polar	33892256
Myzodendrone,2TBDMS,isomer #13	CC(=O)CCC1=CC=C(O)C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1	3416.6	Semi standard non polar	33892256
Myzodendrone,2TBDMS,isomer #14	CC(=CCC1=CC=C(O)C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1)O[Si](C)(C)C(C)(C)C	3598.5	Semi standard non polar	33892256
Myzodendrone,2TBDMS,isomer #15	C=C(CCC1=CC=C(O)C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1)O[Si](C)(C)C(C)(C)C	3422.9	Semi standard non polar	33892256
Myzodendrone,2TBDMS,isomer #16	CC(=O)CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1	3447.4	Semi standard non polar	33892256
Myzodendrone,2TBDMS,isomer #17	CC(=CCC1=CC=C(O)C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1)O[Si](C)(C)C(C)(C)C	3615.5	Semi standard non polar	33892256
Myzodendrone,2TBDMS,isomer #18	C=C(CCC1=CC=C(O)C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1)O[Si](C)(C)C(C)(C)C	3444.7	Semi standard non polar	33892256
Myzodendrone,2TBDMS,isomer #19	CC(=CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC2OC(CO)C(O)C(O)C2O)=C1)O[Si](C)(C)C(C)(C)C	3653.9	Semi standard non polar	33892256
Myzodendrone,2TBDMS,isomer #2	CC(=O)CCC1=CC=C(O)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1	3405.9	Semi standard non polar	33892256
Myzodendrone,2TBDMS,isomer #20	C=C(CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC2OC(CO)C(O)C(O)C2O)=C1)O[Si](C)(C)C(C)(C)C	3499.3	Semi standard non polar	33892256
Myzodendrone,2TBDMS,isomer #3	CC(=O)CCC1=CC=C(O)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1	3391.1	Semi standard non polar	33892256
Myzodendrone,2TBDMS,isomer #4	CC(=O)CCC1=CC=C(O)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1	3400.1	Semi standard non polar	33892256
Myzodendrone,2TBDMS,isomer #5	CC(=CCC1=CC=C(O)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=C1)O[Si](C)(C)C(C)(C)C	3578.7	Semi standard non polar	33892256
Myzodendrone,2TBDMS,isomer #6	C=C(CCC1=CC=C(O)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=C1)O[Si](C)(C)C(C)(C)C	3436.8	Semi standard non polar	33892256
Myzodendrone,2TBDMS,isomer #7	CC(=O)CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1	3450.1	Semi standard non polar	33892256
Myzodendrone,2TBDMS,isomer #8	CC(=O)CCC1=CC=C(O)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=C1	3395.1	Semi standard non polar	33892256
Myzodendrone,2TBDMS,isomer #9	CC(=O)CCC1=CC=C(O)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=C1	3409.5	Semi standard non polar	33892256
Myzodendrone,3TBDMS,isomer #1	CC(=O)CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1	3596.0	Semi standard non polar	33892256
Myzodendrone,3TBDMS,isomer #10	CC(=O)CCC1=CC=C(O)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1	3589.2	Semi standard non polar	33892256
Myzodendrone,3TBDMS,isomer #11	CC(=CCC1=CC=C(O)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1)O[Si](C)(C)C(C)(C)C	3739.9	Semi standard non polar	33892256
Myzodendrone,3TBDMS,isomer #12	C=C(CCC1=CC=C(O)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1)O[Si](C)(C)C(C)(C)C	3584.1	Semi standard non polar	33892256
Myzodendrone,3TBDMS,isomer #13	CC(=CCC1=CC=C(O)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1)O[Si](C)(C)C(C)(C)C	3731.3	Semi standard non polar	33892256
Myzodendrone,3TBDMS,isomer #14	C=C(CCC1=CC=C(O)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1)O[Si](C)(C)C(C)(C)C	3588.9	Semi standard non polar	33892256
Myzodendrone,3TBDMS,isomer #15	CC(=O)CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=C1	3589.7	Semi standard non polar	33892256
Myzodendrone,3TBDMS,isomer #16	CC(=O)CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=C1	3602.8	Semi standard non polar	33892256
Myzodendrone,3TBDMS,isomer #17	CC(=CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1)O[Si](C)(C)C(C)(C)C	3789.5	Semi standard non polar	33892256
Myzodendrone,3TBDMS,isomer #18	C=C(CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1)O[Si](C)(C)C(C)(C)C	3624.6	Semi standard non polar	33892256
Myzodendrone,3TBDMS,isomer #19	CC(=O)CCC1=CC=C(O)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)=C1	3580.9	Semi standard non polar	33892256
Myzodendrone,3TBDMS,isomer #2	CC(=O)CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1	3594.2	Semi standard non polar	33892256
Myzodendrone,3TBDMS,isomer #20	CC(=CCC1=CC=C(O)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=C1)O[Si](C)(C)C(C)(C)C	3738.6	Semi standard non polar	33892256
Myzodendrone,3TBDMS,isomer #21	C=C(CCC1=CC=C(O)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=C1)O[Si](C)(C)C(C)(C)C	3586.1	Semi standard non polar	33892256
Myzodendrone,3TBDMS,isomer #22	CC(=CCC1=CC=C(O)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=C1)O[Si](C)(C)C(C)(C)C	3750.5	Semi standard non polar	33892256
Myzodendrone,3TBDMS,isomer #23	C=C(CCC1=CC=C(O)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=C1)O[Si](C)(C)C(C)(C)C	3591.2	Semi standard non polar	33892256
Myzodendrone,3TBDMS,isomer #24	CC(=O)CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1	3609.5	Semi standard non polar	33892256
Myzodendrone,3TBDMS,isomer #25	CC(=CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1)O[Si](C)(C)C(C)(C)C	3782.6	Semi standard non polar	33892256
Myzodendrone,3TBDMS,isomer #26	C=C(CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1)O[Si](C)(C)C(C)(C)C	3618.8	Semi standard non polar	33892256
Myzodendrone,3TBDMS,isomer #27	CC(=CCC1=CC=C(O)C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1)O[Si](C)(C)C(C)(C)C	3755.7	Semi standard non polar	33892256
Myzodendrone,3TBDMS,isomer #28	C=C(CCC1=CC=C(O)C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1)O[Si](C)(C)C(C)(C)C	3602.8	Semi standard non polar	33892256
Myzodendrone,3TBDMS,isomer #29	CC(=CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1)O[Si](C)(C)C(C)(C)C	3784.3	Semi standard non polar	33892256
Myzodendrone,3TBDMS,isomer #3	CC(=O)CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1	3591.3	Semi standard non polar	33892256
Myzodendrone,3TBDMS,isomer #30	C=C(CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1)O[Si](C)(C)C(C)(C)C	3632.7	Semi standard non polar	33892256
Myzodendrone,3TBDMS,isomer #4	CC(=CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=C1)O[Si](C)(C)C(C)(C)C	3749.1	Semi standard non polar	33892256
Myzodendrone,3TBDMS,isomer #5	C=C(CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=C1)O[Si](C)(C)C(C)(C)C	3608.3	Semi standard non polar	33892256
Myzodendrone,3TBDMS,isomer #6	CC(=O)CCC1=CC=C(O)C(OC2OC(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)C2O)=C1	3589.1	Semi standard non polar	33892256
Myzodendrone,3TBDMS,isomer #7	CC(=O)CCC1=CC=C(O)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=C1	3618.6	Semi standard non polar	33892256
Myzodendrone,3TBDMS,isomer #8	CC(=CCC1=CC=C(O)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1)O[Si](C)(C)C(C)(C)C	3739.1	Semi standard non polar	33892256
Myzodendrone,3TBDMS,isomer #9	C=C(CCC1=CC=C(O)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1)O[Si](C)(C)C(C)(C)C	3591.2	Semi standard non polar	33892256
Myzodendrone,4TBDMS,isomer #1	CC(=O)CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC2OC(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)C2O)=C1	3792.5	Semi standard non polar	33892256
Myzodendrone,4TBDMS,isomer #10	CC(=O)CCC1=CC=C(O)C(OC2OC(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)C2O[Si](C)(C)C(C)(C)C)=C1	3799.7	Semi standard non polar	33892256
Myzodendrone,4TBDMS,isomer #11	CC(=CCC1=CC=C(O)C(OC2OC(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)C2O)=C1)O[Si](C)(C)C(C)(C)C	3910.5	Semi standard non polar	33892256
Myzodendrone,4TBDMS,isomer #12	C=C(CCC1=CC=C(O)C(OC2OC(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)C2O)=C1)O[Si](C)(C)C(C)(C)C	3779.1	Semi standard non polar	33892256
Myzodendrone,4TBDMS,isomer #13	CC(=CCC1=CC=C(O)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=C1)O[Si](C)(C)C(C)(C)C	3950.1	Semi standard non polar	33892256
Myzodendrone,4TBDMS,isomer #14	C=C(CCC1=CC=C(O)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=C1)O[Si](C)(C)C(C)(C)C	3816.4	Semi standard non polar	33892256
Myzodendrone,4TBDMS,isomer #15	CC(=CCC1=CC=C(O)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1)O[Si](C)(C)C(C)(C)C	3908.4	Semi standard non polar	33892256
Myzodendrone,4TBDMS,isomer #16	C=C(CCC1=CC=C(O)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1)O[Si](C)(C)C(C)(C)C	3776.9	Semi standard non polar	33892256
Myzodendrone,4TBDMS,isomer #17	CC(=O)CCC1=CC=C(O[Si](C)(C)C(C)(C)C)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)=C1	3772.6	Semi standard non polar	33892256
Myzodendrone,4TBDMS,isomer #18	CC(=CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=C1)O[Si](C)(C)C(C)(C)C	3949.2	Semi standard non polar	33892256
Myzodendrone,4TBDMS,isomer #19	C=C(CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=C1)O[Si](C)(C)C(C)(C)C	3775.8	Semi standard non polar	33892256
Myzodendrone,4TBDMS,isomer #2	CC(=O)CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=C1	3831.7	Semi standard non polar	33892256
Myzodendrone,4TBDMS,isomer #20	CC(=CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=C1)O[Si](C)(C)C(C)(C)C	3958.6	Semi standard non polar	33892256
Myzodendrone,4TBDMS,isomer #21	C=C(CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=C1)O[Si](C)(C)C(C)(C)C	3785.1	Semi standard non polar	33892256
Myzodendrone,4TBDMS,isomer #22	CC(=CCC1=CC=C(O)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)=C1)O[Si](C)(C)C(C)(C)C	3905.6	Semi standard non polar	33892256
Myzodendrone,4TBDMS,isomer #23	C=C(CCC1=CC=C(O)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)=C1)O[Si](C)(C)C(C)(C)C	3761.2	Semi standard non polar	33892256
Myzodendrone,4TBDMS,isomer #24	CC(=CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1)O[Si](C)(C)C(C)(C)C	3969.0	Semi standard non polar	33892256
Myzodendrone,4TBDMS,isomer #25	C=C(CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1)O[Si](C)(C)C(C)(C)C	3786.1	Semi standard non polar	33892256
Myzodendrone,4TBDMS,isomer #3	CC(=CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1)O[Si](C)(C)C(C)(C)C	3933.7	Semi standard non polar	33892256
Myzodendrone,4TBDMS,isomer #4	C=C(CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1)O[Si](C)(C)C(C)(C)C	3779.6	Semi standard non polar	33892256
Myzodendrone,4TBDMS,isomer #5	CC(=O)CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1	3792.5	Semi standard non polar	33892256
Myzodendrone,4TBDMS,isomer #6	CC(=CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1)O[Si](C)(C)C(C)(C)C	3948.3	Semi standard non polar	33892256
Myzodendrone,4TBDMS,isomer #7	C=C(CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1)O[Si](C)(C)C(C)(C)C	3770.4	Semi standard non polar	33892256
Myzodendrone,4TBDMS,isomer #8	CC(=CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1)O[Si](C)(C)C(C)(C)C	3924.5	Semi standard non polar	33892256
Myzodendrone,4TBDMS,isomer #9	C=C(CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1)O[Si](C)(C)C(C)(C)C	3776.7	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 - Myzodendrone GC-MS (Non-derivatized) - 70eV, Positive	splash10-074l-9344000000-b5dc69ffb0905130ee7c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myzodendrone GC-MS (4 TMS) - 70eV, Positive	splash10-014i-3252039000-b4a3d456ca52c4e7b234	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myzodendrone 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 - Myzodendrone 10V, Positive-QTOF	splash10-01sl-0907000000-a003fd8c0ed97e7036b8	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myzodendrone 20V, Positive-QTOF	splash10-01q9-0901000000-d980b9d8845b9d82fc84	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myzodendrone 40V, Positive-QTOF	splash10-0759-2900000000-6075889499837ad6dcb5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myzodendrone 10V, Negative-QTOF	splash10-002f-1709000000-bf1e0100d58664567e7e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myzodendrone 20V, Negative-QTOF	splash10-004i-2901000000-4191a7bcbe16ccda7a2c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myzodendrone 40V, Negative-QTOF	splash10-06vi-5900000000-1bf93753ada6a79824f4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myzodendrone 10V, Negative-QTOF	splash10-0006-0009000000-734aaabcc2c78c974472	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myzodendrone 20V, Negative-QTOF	splash10-0a73-5925000000-4e55ae264a478cbc429c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myzodendrone 40V, Negative-QTOF	splash10-052r-3900000000-ec1e5edca6cc0808e8f1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myzodendrone 10V, Positive-QTOF	splash10-03dr-0902000000-7478c0a69123c63d342a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myzodendrone 20V, Positive-QTOF	splash10-03ka-0900000000-daada3584c327cc2b463	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myzodendrone 40V, Positive-QTOF	splash10-074m-1900000000-350bab0aba00c4792aea	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB021185

KNApSAcK ID

C00037535

Chemspider ID

15845748

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

22376358

PDB ID

Not Available

ChEBI ID

175345

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1891011

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 Myzodendrone (HMDB0041273)

MOL for HMDB0041273 (Myzodendrone)

3D MOL for HMDB0041273 (Myzodendrone)

3D SDF for HMDB0041273 (Myzodendrone)

3D-SDF for HMDB0041273 (Myzodendrone)

PDB for HMDB0041273 (Myzodendrone)

3D PDB for HMDB0041273 (Myzodendrone)

SMILES for HMDB0041273 (Myzodendrone)

INCHI for HMDB0041273 (Myzodendrone)

Structure for HMDB0041273 (Myzodendrone)

3D Structure for HMDB0041273 (Myzodendrone)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra