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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:09:53 UTC

Update Date

2022-03-07 02:55:56 UTC

HMDB ID

HMDB0038819

Secondary Accession Numbers

HMDB38819

Metabolite Identification

Common Name

Calendoflaside

Description

Calendoflaside belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Based on a literature review very few articles have been published on Calendoflaside.

Structure

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


  Mrv0541 05061310402D          

 43 47  0  0  0  0            999 V2000
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  4  2  0  0  0  0
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 42 25  1  0  0  0  0
 42 28  1  0  0  0  0
 43 26  1  0  0  0  0
 43 27  1  0  0  0  0
M  END

HMDB0038819
     RDKit          3D
Calendoflaside
 75 79  0  0  0  0  0  0  0  0999 V2000
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 43 75  1  0
M  END


  Mrv0541 05061310402D          

 43 47  0  0  0  0            999 V2000
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    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    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   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  9  1  1  0  0  0  0
 10  2  1  0  0  0  0
 11  4  1  0  0  0  0
 11  6  2  0  0  0  0
 12  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13  5  1  0  0  0  0
 14  7  1  0  0  0  0
 15  6  1  0  0  0  0
 15 13  2  0  0  0  0
 16  8  2  0  0  0  0
 17 14  2  0  0  0  0
 17 16  1  0  0  0  0
 18  9  1  0  0  0  0
 19 10  1  0  0  0  0
 20 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 19  1  0  0  0  0
 23 21  1  0  0  0  0
 24 11  1  0  0  0  0
 25 20  1  0  0  0  0
 25 24  2  0  0  0  0
 26 22  1  0  0  0  0
 27 23  1  0  0  0  0
 28 26  1  0  0  0  0
 29 12  1  0  0  0  0
 30 13  1  0  0  0  0
 31 14  1  0  0  0  0
 32 18  1  0  0  0  0
 33 19  1  0  0  0  0
 34 20  2  0  0  0  0
 35 21  1  0  0  0  0
 36 22  1  0  0  0  0
 37 23  1  0  0  0  0
 38  3  1  0  0  0  0
 38 15  1  0  0  0  0
 39  9  1  0  0  0  0
 39 27  1  0  0  0  0
 40 10  1  0  0  0  0
 40 28  1  0  0  0  0
 41 16  1  0  0  0  0
 41 24  1  0  0  0  0
 42 25  1  0  0  0  0
 42 28  1  0  0  0  0
 43 26  1  0  0  0  0
 43 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038819

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=CC(=C1)C1=C(OC2OC(C)C(O)C(O)C2OC2OC(C)C(O)C(O)C2O)C(=O)C2=C(O)C=C(O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C28H32O15/c1-9-18(32)21(35)23(37)27(39-9)43-26-22(36)19(33)10(2)40-28(26)42-25-20(34)17-14(31)7-12(29)8-16(17)41-24(25)11-4-5-13(30)15(6-11)38-3/h4-10,18-19,21-23,26-33,35-37H,1-3H3

> <INCHI_KEY>
FZQRUXCCSWOZFJ-UHFFFAOYSA-N

> <FORMULA>
C28H32O15

> <MOLECULAR_WEIGHT>
608.5447

> <EXACT_MASS>
608.174120354

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
58.793454014810045

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
0.83

> <JCHEM_LOGP>
0.32404304766666764

> <ALOGPS_LOGS>
-2.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.762880126097468

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.436131727252787

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121826294490695

> <JCHEM_POLAR_SURFACE_AREA>
234.2899999999999

> <JCHEM_REFRACTIVITY>
143.08369999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.14e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038819
     RDKit          3D
Calendoflaside
 75 79  0  0  0  0  0  0  0  0999 V2000
   -0.5377    4.4633    0.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9066    4.4690    0.3053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6934    3.4495   -0.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1996    2.1792   -0.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9542    1.1693   -0.9797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4548   -0.1534   -1.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2582   -0.9306   -2.0362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9818   -2.1345   -2.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9348   -2.8046   -3.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6856   -4.0812   -3.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6193   -4.7915   -4.3984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4949   -4.6501   -3.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5234   -3.9939   -2.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3657   -4.6213   -2.1743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7949   -2.7152   -2.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9320   -1.9682   -1.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1677   -2.4288   -0.9518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2490   -0.6644   -0.8996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3379    0.0429   -0.1066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2872   -0.1366    1.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7999    0.9217    1.9907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0970    0.4128    3.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8781    1.4553    4.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1989    0.1983    3.9782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0842   -0.3809    5.2265 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1895   -0.6630    3.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9323   -1.9899    3.5869 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1147   -0.4938    1.7448 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9472    0.4938    1.2708 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876    0.0838    0.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6478    0.7907   -0.8574 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4606    0.3682   -1.8956 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8188   -0.6656   -2.7811 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8083   -0.0982   -1.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8863   -1.5085   -1.3883 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2848    0.5421   -0.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4172   -0.1188    0.2794 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2236    0.5689    0.8525 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0099    1.8871    1.3158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3194    1.4214   -1.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8720    2.6422   -0.8103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0515    3.6316   -0.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6484    4.8577   -0.0266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0471    3.7688   -0.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3033    4.2306    1.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0526    5.4503    0.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1326    2.0864   -0.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8776   -2.3394   -3.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2861   -5.3382   -3.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2855   -5.6660   -3.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4378   -4.4392   -1.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9733   -1.0089    1.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6967   -0.5170    3.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8539    1.0281    4.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3490    1.7536    4.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9927    2.3978    3.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6431    1.2062    4.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2069   -1.3256    5.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1918   -0.4188    3.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6840   -2.5177    3.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3878   -1.4434    1.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8679   -0.9759    0.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6090    1.2846   -2.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2994   -0.5615   -3.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0107   -1.6945   -2.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7247   -0.4465   -2.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5419    0.1815   -2.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8112   -1.8066   -1.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5533    1.6076   -0.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9844    0.5986    0.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5595    0.0026    1.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8609    2.3546    1.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9924    0.6515   -1.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9428    2.8087   -0.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6218    5.0317   -0.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
  5 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 42  3  1  0
 18  6  2  0
 28 20  1  0
 38 30  1  0
 15  8  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  4 47  1  0
  9 48  1  0
 11 49  1  0
 12 50  1  0
 14 51  1  0
 20 52  1  0
 22 53  1  0
 23 54  1  0
 23 55  1  0
 23 56  1  0
 24 57  1  0
 25 58  1  0
 26 59  1  0
 27 60  1  0
 28 61  1  0
 30 62  1  0
 32 63  1  0
 33 64  1  0
 33 65  1  0
 33 66  1  0
 34 67  1  0
 35 68  1  0
 36 69  1  0
 37 70  1  0
 38 71  1  0
 39 72  1  0
 40 73  1  0
 41 74  1  0
 43 75  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      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.669  -7.700   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       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      13.337  -7.700   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      13.337  -4.620   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2   10                                                            
CONECT    3   38                                                            
CONECT    4    5   11                                                       
CONECT    5    4   13                                                       
CONECT    6   11   15                                                       
CONECT    7   12   14                                                       
CONECT    8   12   16                                                       
CONECT    9    1   18   39                                                  
CONECT   10    2   19   40                                                  
CONECT   11    4    6   24                                                  
CONECT   12    7    8   29                                                  
CONECT   13    5   15   30                                                  
CONECT   14    7   17   31                                                  
CONECT   15    6   13   38                                                  
CONECT   16    8   17   41                                                  
CONECT   17   14   16   20                                                  
CONECT   18    9   21   32                                                  
CONECT   19   10   22   33                                                  
CONECT   20   17   25   34                                                  
CONECT   21   18   23   35                                                  
CONECT   22   19   26   36                                                  
CONECT   23   21   27   37                                                  
CONECT   24   11   25   41                                                  
CONECT   25   20   24   42                                                  
CONECT   26   22   28   43                                                  
CONECT   27   23   39   43                                                  
CONECT   28   26   40   42                                                  
CONECT   29   12                                                            
CONECT   30   13                                                            
CONECT   31   14                                                            
CONECT   32   18                                                            
CONECT   33   19                                                            
CONECT   34   20                                                            
CONECT   35   21                                                            
CONECT   36   22                                                            
CONECT   37   23                                                            
CONECT   38    3   15                                                       
CONECT   39    9   27                                                       
CONECT   40   10   28                                                       
CONECT   41   16   24                                                       
CONECT   42   25   28                                                       
CONECT   43   26   27                                                       
MASTER        0    0    0    0    0    0    0    0   43    0   94    0
END

COMPND    HMDB0038819
HETATM    1  C1  UNL     1      -0.538   4.463   0.530  1.00  0.00           C  
HETATM    2  O1  UNL     1      -1.907   4.469   0.305  1.00  0.00           O  
HETATM    3  C2  UNL     1      -2.693   3.449  -0.170  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.200   2.179  -0.513  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.954   1.169  -0.980  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.455  -0.153  -1.293  1.00  0.00           C  
HETATM    7  O2  UNL     1      -3.258  -0.931  -2.036  1.00  0.00           O  
HETATM    8  C6  UNL     1      -2.982  -2.135  -2.418  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.935  -2.805  -3.191  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.686  -4.081  -3.619  1.00  0.00           C  
HETATM   11  O3  UNL     1      -4.619  -4.792  -4.398  1.00  0.00           O  
HETATM   12  C9  UNL     1      -2.495  -4.650  -3.264  1.00  0.00           C  
HETATM   13  C10 UNL     1      -1.523  -3.994  -2.488  1.00  0.00           C  
HETATM   14  O4  UNL     1      -0.366  -4.621  -2.174  1.00  0.00           O  
HETATM   15  C11 UNL     1      -1.795  -2.715  -2.070  1.00  0.00           C  
HETATM   16  C12 UNL     1      -0.932  -1.968  -1.307  1.00  0.00           C  
HETATM   17  O5  UNL     1       0.168  -2.429  -0.952  1.00  0.00           O  
HETATM   18  C13 UNL     1      -1.249  -0.664  -0.900  1.00  0.00           C  
HETATM   19  O6  UNL     1      -0.338   0.043  -0.107  1.00  0.00           O  
HETATM   20  C14 UNL     1      -0.287  -0.137   1.291  1.00  0.00           C  
HETATM   21  O7  UNL     1      -0.800   0.922   1.991  1.00  0.00           O  
HETATM   22  C15 UNL     1      -1.097   0.413   3.278  1.00  0.00           C  
HETATM   23  C16 UNL     1      -1.878   1.455   4.064  1.00  0.00           C  
HETATM   24  C17 UNL     1       0.199   0.198   3.978  1.00  0.00           C  
HETATM   25  O8  UNL     1      -0.084  -0.381   5.226  1.00  0.00           O  
HETATM   26  C18 UNL     1       1.190  -0.663   3.240  1.00  0.00           C  
HETATM   27  O9  UNL     1       0.932  -1.990   3.587  1.00  0.00           O  
HETATM   28  C19 UNL     1       1.115  -0.494   1.745  1.00  0.00           C  
HETATM   29  O10 UNL     1       1.947   0.494   1.271  1.00  0.00           O  
HETATM   30  C20 UNL     1       2.888   0.084   0.342  1.00  0.00           C  
HETATM   31  O11 UNL     1       2.648   0.791  -0.857  1.00  0.00           O  
HETATM   32  C21 UNL     1       3.461   0.368  -1.896  1.00  0.00           C  
HETATM   33  C22 UNL     1       2.819  -0.666  -2.781  1.00  0.00           C  
HETATM   34  C23 UNL     1       4.808  -0.098  -1.459  1.00  0.00           C  
HETATM   35  O12 UNL     1       4.886  -1.508  -1.388  1.00  0.00           O  
HETATM   36  C24 UNL     1       5.285   0.542  -0.191  1.00  0.00           C  
HETATM   37  O13 UNL     1       6.417  -0.119   0.279  1.00  0.00           O  
HETATM   38  C25 UNL     1       4.224   0.569   0.853  1.00  0.00           C  
HETATM   39  O14 UNL     1       4.010   1.887   1.316  1.00  0.00           O  
HETATM   40  C26 UNL     1      -4.319   1.421  -1.127  1.00  0.00           C  
HETATM   41  C27 UNL     1      -4.872   2.642  -0.810  1.00  0.00           C  
HETATM   42  C28 UNL     1      -4.052   3.632  -0.338  1.00  0.00           C  
HETATM   43  O15 UNL     1      -4.648   4.858  -0.027  1.00  0.00           O  
HETATM   44  H1  UNL     1      -0.047   3.769  -0.175  1.00  0.00           H  
HETATM   45  H2  UNL     1      -0.303   4.231   1.599  1.00  0.00           H  
HETATM   46  H3  UNL     1      -0.053   5.450   0.344  1.00  0.00           H  
HETATM   47  H4  UNL     1      -1.133   2.086  -0.388  1.00  0.00           H  
HETATM   48  H5  UNL     1      -4.878  -2.339  -3.467  1.00  0.00           H  
HETATM   49  H6  UNL     1      -5.286  -5.338  -3.858  1.00  0.00           H  
HETATM   50  H7  UNL     1      -2.286  -5.666  -3.599  1.00  0.00           H  
HETATM   51  H8  UNL     1       0.438  -4.439  -1.689  1.00  0.00           H  
HETATM   52  H9  UNL     1      -0.973  -1.009   1.525  1.00  0.00           H  
HETATM   53  H10 UNL     1      -1.697  -0.517   3.160  1.00  0.00           H  
HETATM   54  H11 UNL     1      -2.854   1.028   4.378  1.00  0.00           H  
HETATM   55  H12 UNL     1      -1.349   1.754   4.994  1.00  0.00           H  
HETATM   56  H13 UNL     1      -1.993   2.398   3.479  1.00  0.00           H  
HETATM   57  H14 UNL     1       0.643   1.206   4.176  1.00  0.00           H  
HETATM   58  H15 UNL     1       0.207  -1.326   5.271  1.00  0.00           H  
HETATM   59  H16 UNL     1       2.192  -0.419   3.654  1.00  0.00           H  
HETATM   60  H17 UNL     1       1.684  -2.518   3.240  1.00  0.00           H  
HETATM   61  H18 UNL     1       1.388  -1.443   1.261  1.00  0.00           H  
HETATM   62  H19 UNL     1       2.868  -0.976   0.087  1.00  0.00           H  
HETATM   63  H20 UNL     1       3.609   1.285  -2.539  1.00  0.00           H  
HETATM   64  H21 UNL     1       3.299  -0.561  -3.789  1.00  0.00           H  
HETATM   65  H22 UNL     1       3.011  -1.695  -2.463  1.00  0.00           H  
HETATM   66  H23 UNL     1       1.725  -0.446  -2.938  1.00  0.00           H  
HETATM   67  H24 UNL     1       5.542   0.182  -2.255  1.00  0.00           H  
HETATM   68  H25 UNL     1       5.811  -1.807  -1.307  1.00  0.00           H  
HETATM   69  H26 UNL     1       5.553   1.608  -0.453  1.00  0.00           H  
HETATM   70  H27 UNL     1       6.984   0.599   0.706  1.00  0.00           H  
HETATM   71  H28 UNL     1       4.560   0.003   1.745  1.00  0.00           H  
HETATM   72  H29 UNL     1       4.861   2.355   1.331  1.00  0.00           H  
HETATM   73  H30 UNL     1      -4.992   0.652  -1.503  1.00  0.00           H  
HETATM   74  H31 UNL     1      -5.943   2.809  -0.935  1.00  0.00           H  
HETATM   75  H32 UNL     1      -5.622   5.032  -0.130  1.00  0.00           H  
CONECT    1    2   44   45   46
CONECT    2    3
CONECT    3    4    4   42
CONECT    4    5   47
CONECT    5    6   40   40
CONECT    6    7   18   18
CONECT    7    8
CONECT    8    9    9   15
CONECT    9   10   48
CONECT   10   11   12   12
CONECT   11   49
CONECT   12   13   50
CONECT   13   14   15   15
CONECT   14   51
CONECT   15   16
CONECT   16   17   17   18
CONECT   18   19
CONECT   19   20
CONECT   20   21   28   52
CONECT   21   22
CONECT   22   23   24   53
CONECT   23   54   55   56
CONECT   24   25   26   57
CONECT   25   58
CONECT   26   27   28   59
CONECT   27   60
CONECT   28   29   61
CONECT   29   30
CONECT   30   31   38   62
CONECT   31   32
CONECT   32   33   34   63
CONECT   33   64   65   66
CONECT   34   35   36   67
CONECT   35   68
CONECT   36   37   38   69
CONECT   37   70
CONECT   38   39   71
CONECT   39   72
CONECT   40   41   73
CONECT   41   42   42   74
CONECT   42   43
CONECT   43   75
END

HMDB0038819
     RDKit          3D
Calendoflaside
 75 79  0  0  0  0  0  0  0  0999 V2000
   -0.5377    4.4633    0.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9066    4.4690    0.3053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6934    3.4495   -0.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1996    2.1792   -0.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9542    1.1693   -0.9797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4548   -0.1534   -1.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2582   -0.9306   -2.0362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9818   -2.1345   -2.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9348   -2.8046   -3.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6856   -4.0812   -3.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6193   -4.7915   -4.3984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4949   -4.6501   -3.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5234   -3.9939   -2.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3657   -4.6213   -2.1743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7949   -2.7152   -2.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9320   -1.9682   -1.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1677   -2.4288   -0.9518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2490   -0.6644   -0.8996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3379    0.0429   -0.1066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2872   -0.1366    1.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7999    0.9217    1.9907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0970    0.4128    3.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8781    1.4553    4.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1989    0.1983    3.9782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0842   -0.3809    5.2265 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1895   -0.6630    3.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9323   -1.9899    3.5869 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1147   -0.4938    1.7448 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9472    0.4938    1.2708 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876    0.0838    0.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6478    0.7907   -0.8574 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4606    0.3682   -1.8956 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8188   -0.6656   -2.7811 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8083   -0.0982   -1.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8863   -1.5085   -1.3883 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2848    0.5421   -0.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4172   -0.1188    0.2794 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2236    0.5689    0.8525 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0099    1.8871    1.3158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3194    1.4214   -1.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8720    2.6422   -0.8103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0515    3.6316   -0.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6484    4.8577   -0.0266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0471    3.7688   -0.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3033    4.2306    1.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0526    5.4503    0.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1326    2.0864   -0.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8776   -2.3394   -3.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2861   -5.3382   -3.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2855   -5.6660   -3.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4378   -4.4392   -1.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9733   -1.0089    1.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6967   -0.5170    3.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8539    1.0281    4.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3490    1.7536    4.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9927    2.3978    3.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6431    1.2062    4.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2069   -1.3256    5.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1918   -0.4188    3.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6840   -2.5177    3.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3878   -1.4434    1.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8679   -0.9759    0.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6090    1.2846   -2.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2994   -0.5615   -3.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0107   -1.6945   -2.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7247   -0.4465   -2.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5419    0.1815   -2.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8112   -1.8066   -1.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5533    1.6076   -0.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9844    0.5986    0.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5595    0.0026    1.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8609    2.3546    1.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9924    0.6515   -1.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9428    2.8087   -0.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6218    5.0317   -0.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
  5 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 42  3  1  0
 18  6  2  0
 28 20  1  0
 38 30  1  0
 15  8  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  4 47  1  0
  9 48  1  0
 11 49  1  0
 12 50  1  0
 14 51  1  0
 20 52  1  0
 22 53  1  0
 23 54  1  0
 23 55  1  0
 23 56  1  0
 24 57  1  0
 25 58  1  0
 26 59  1  0
 27 60  1  0
 28 61  1  0
 30 62  1  0
 32 63  1  0
 33 64  1  0
 33 65  1  0
 33 66  1  0
 34 67  1  0
 35 68  1  0
 36 69  1  0
 37 70  1  0
 38 71  1  0
 39 72  1  0
 40 73  1  0
 41 74  1  0
 43 75  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Isorhamnetin 3-rhamnosyl-(1->2)-rhamnoside	HMDB

Chemical Formula

C₂₈H₃₂O₁₅

Average Molecular Weight

608.5447

Monoisotopic Molecular Weight

608.174120354

IUPAC Name

3-({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one

Traditional Name

3-({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one

CAS Registry Number

121064-69-5

SMILES

COC1=C(O)C=CC(=C1)C1=C(OC2OC(C)C(O)C(O)C2OC2OC(C)C(O)C(O)C2O)C(=O)C2=C(O)C=C(O)C=C2O1

InChI Identifier

InChI=1S/C28H32O15/c1-9-18(32)21(35)23(37)27(39-9)43-26-22(36)19(33)10(2)40-28(26)42-25-20(34)17-14(31)7-12(29)8-16(17)41-24(25)11-4-5-13(30)15(6-11)38-3/h4-10,18-19,21-23,26-33,35-37H,1-3H3

InChI Key

FZQRUXCCSWOZFJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glycosides

Alternative Parents

Substituents

Flavonoid-3-o-glycoside
3p-methoxyflavonoid-skeleton
Hydroxyflavonoid
Flavone
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
O-glycosyl compound
Glycosyl compound
Disaccharide
Chromone
1-benzopyran
Methoxyphenol
Benzopyran
Phenol ether
Phenoxy compound
Anisole
Methoxybenzene
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Pyranone
Phenol
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Pyran
Oxane
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Ether
Organoheterocyclic compound
Oxacycle
Acetal
Polyol
Organic oxide
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0038819)
Cytoplasm (HMDB: HMDB0038819)

Source

Exogenous

Food

Food (HMDB: HMDB0038819)

Endogenous

Plant

Plant (HMDB: HMDB0038819)

Not Available

Nutrient (HMDB: HMDB0038819)

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	1141 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	2.14 g/L	ALOGPS
logP	0.83	ALOGPS
logP	0.32	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	6.44	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	234.29 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	143.08 m³·mol⁻¹	ChemAxon
Polarizability	58.79 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	222.967	30932474
DeepCCS	[M-H]-	220.624	30932474
DeepCCS	[M-2H]-	253.864	30932474
DeepCCS	[M+Na]+	228.88	30932474
AllCCS	[M+H]+	234.1	32859911
AllCCS	[M+H-H2O]+	232.8	32859911
AllCCS	[M+NH4]+	235.2	32859911
AllCCS	[M+Na]+	235.5	32859911
AllCCS	[M-H]-	230.7	32859911
AllCCS	[M+Na-2H]-	233.0	32859911
AllCCS	[M+HCOO]-	235.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Calendoflaside	COC1=C(O)C=CC(=C1)C1=C(OC2OC(C)C(O)C(O)C2OC2OC(C)C(O)C(O)C2O)C(=O)C2=C(O)C=C(O)C=C2O1	6131.8	Standard polar	33892256
Calendoflaside	COC1=C(O)C=CC(=C1)C1=C(OC2OC(C)C(O)C(O)C2OC2OC(C)C(O)C(O)C2O)C(=O)C2=C(O)C=C(O)C=C2O1	4920.9	Standard non polar	33892256
Calendoflaside	COC1=C(O)C=CC(=C1)C1=C(OC2OC(C)C(O)C(O)C2OC2OC(C)C(O)C(O)C2O)C(=O)C2=C(O)C=C(O)C=C2O1	5421.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Calendoflaside,1TMS,isomer #1	COC1=CC(C2=C(OC3OC(C)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	5246.9	Semi standard non polar	33892256
Calendoflaside,1TMS,isomer #2	COC1=CC(C2=C(OC3OC(C)C(O[Si](C)(C)C)C(O)C3OC3OC(C)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5235.6	Semi standard non polar	33892256
Calendoflaside,1TMS,isomer #3	COC1=CC(C2=C(OC3OC(C)C(O)C(O[Si](C)(C)C)C3OC3OC(C)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5233.9	Semi standard non polar	33892256
Calendoflaside,1TMS,isomer #4	COC1=CC(C2=C(OC3OC(C)C(O)C(O)C3OC3OC(C)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5240.2	Semi standard non polar	33892256
Calendoflaside,1TMS,isomer #5	COC1=CC(C2=C(OC3OC(C)C(O)C(O)C3OC3OC(C)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5209.0	Semi standard non polar	33892256
Calendoflaside,1TMS,isomer #6	COC1=CC(C2=C(OC3OC(C)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5222.2	Semi standard non polar	33892256
Calendoflaside,1TMS,isomer #7	COC1=CC(C2=C(OC3OC(C)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O	5246.0	Semi standard non polar	33892256
Calendoflaside,1TMS,isomer #8	COC1=CC(C2=C(OC3OC(C)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	5265.1	Semi standard non polar	33892256
Calendoflaside,2TMS,isomer #1	COC1=CC(C2=C(OC3OC(C)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	5133.7	Semi standard non polar	33892256
Calendoflaside,2TMS,isomer #10	COC1=CC(C2=C(OC3OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC3OC(C)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5118.3	Semi standard non polar	33892256
Calendoflaside,2TMS,isomer #11	COC1=CC(C2=C(OC3OC(C)C(O[Si](C)(C)C)C(O)C3OC3OC(C)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5096.6	Semi standard non polar	33892256
Calendoflaside,2TMS,isomer #12	COC1=CC(C2=C(OC3OC(C)C(O[Si](C)(C)C)C(O)C3OC3OC(C)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5057.7	Semi standard non polar	33892256
Calendoflaside,2TMS,isomer #13	COC1=CC(C2=C(OC3OC(C)C(O[Si](C)(C)C)C(O)C3OC3OC(C)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5076.5	Semi standard non polar	33892256
Calendoflaside,2TMS,isomer #14	COC1=CC(C2=C(OC3OC(C)C(O)C(O[Si](C)(C)C)C3OC3OC(C)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	5106.7	Semi standard non polar	33892256
Calendoflaside,2TMS,isomer #15	COC1=CC(C2=C(OC3OC(C)C(O)C(O[Si](C)(C)C)C3OC3OC(C)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O	5083.1	Semi standard non polar	33892256
Calendoflaside,2TMS,isomer #16	COC1=CC(C2=C(OC3OC(C)C(O)C(O[Si](C)(C)C)C3OC3OC(C)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5091.1	Semi standard non polar	33892256
Calendoflaside,2TMS,isomer #17	COC1=CC(C2=C(OC3OC(C)C(O)C(O[Si](C)(C)C)C3OC3OC(C)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5052.0	Semi standard non polar	33892256
Calendoflaside,2TMS,isomer #18	COC1=CC(C2=C(OC3OC(C)C(O)C(O[Si](C)(C)C)C3OC3OC(C)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5080.0	Semi standard non polar	33892256
Calendoflaside,2TMS,isomer #19	COC1=CC(C2=C(OC3OC(C)C(O)C(O)C3OC3OC(C)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	5109.4	Semi standard non polar	33892256
Calendoflaside,2TMS,isomer #2	COC1=CC(C2=C(OC3OC(C)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	5114.2	Semi standard non polar	33892256
Calendoflaside,2TMS,isomer #20	COC1=CC(C2=C(OC3OC(C)C(O)C(O)C3OC3OC(C)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O	5090.0	Semi standard non polar	33892256
Calendoflaside,2TMS,isomer #21	COC1=CC(C2=C(OC3OC(C)C(O)C(O)C3OC3OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5087.6	Semi standard non polar	33892256
Calendoflaside,2TMS,isomer #22	COC1=CC(C2=C(OC3OC(C)C(O)C(O)C3OC3OC(C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5077.1	Semi standard non polar	33892256
Calendoflaside,2TMS,isomer #23	COC1=CC(C2=C(OC3OC(C)C(O)C(O)C3OC3OC(C)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	5057.6	Semi standard non polar	33892256
Calendoflaside,2TMS,isomer #24	COC1=CC(C2=C(OC3OC(C)C(O)C(O)C3OC3OC(C)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O	5034.5	Semi standard non polar	33892256
Calendoflaside,2TMS,isomer #25	COC1=CC(C2=C(OC3OC(C)C(O)C(O)C3OC3OC(C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5076.1	Semi standard non polar	33892256
Calendoflaside,2TMS,isomer #26	COC1=CC(C2=C(OC3OC(C)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	5097.4	Semi standard non polar	33892256
Calendoflaside,2TMS,isomer #27	COC1=CC(C2=C(OC3OC(C)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O	5075.8	Semi standard non polar	33892256
Calendoflaside,2TMS,isomer #28	COC1=CC(C2=C(OC3OC(C)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	5104.6	Semi standard non polar	33892256
Calendoflaside,2TMS,isomer #3	COC1=CC(C2=C(OC3OC(C)C(O[Si](C)(C)C)C(O)C3OC3OC(C)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	5119.9	Semi standard non polar	33892256
Calendoflaside,2TMS,isomer #4	COC1=CC(C2=C(OC3OC(C)C(O)C(O[Si](C)(C)C)C3OC3OC(C)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	5117.3	Semi standard non polar	33892256
Calendoflaside,2TMS,isomer #5	COC1=CC(C2=C(OC3OC(C)C(O)C(O)C3OC3OC(C)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	5118.7	Semi standard non polar	33892256
Calendoflaside,2TMS,isomer #6	COC1=CC(C2=C(OC3OC(C)C(O)C(O)C3OC3OC(C)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	5081.4	Semi standard non polar	33892256
Calendoflaside,2TMS,isomer #7	COC1=CC(C2=C(OC3OC(C)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	5109.9	Semi standard non polar	33892256
Calendoflaside,2TMS,isomer #8	COC1=CC(C2=C(OC3OC(C)C(O[Si](C)(C)C)C(O)C3OC3OC(C)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	5108.3	Semi standard non polar	33892256
Calendoflaside,2TMS,isomer #9	COC1=CC(C2=C(OC3OC(C)C(O[Si](C)(C)C)C(O)C3OC3OC(C)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O	5088.3	Semi standard non polar	33892256
Calendoflaside,3TMS,isomer #1	COC1=CC(C2=C(OC3OC(C)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	4958.2	Semi standard non polar	33892256
Calendoflaside,3TMS,isomer #10	COC1=CC(C2=C(OC3OC(C)C(O)C(O)C3OC3OC(C)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4883.0	Semi standard non polar	33892256
Calendoflaside,3TMS,isomer #11	COC1=CC(C2=C(OC3OC(C)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4939.5	Semi standard non polar	33892256
Calendoflaside,3TMS,isomer #12	COC1=CC(C2=C(OC3OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC3OC(C)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4972.1	Semi standard non polar	33892256
Calendoflaside,3TMS,isomer #13	COC1=CC(C2=C(OC3OC(C)C(O[Si](C)(C)C)C(O)C3OC3OC(C)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4977.7	Semi standard non polar	33892256
Calendoflaside,3TMS,isomer #14	COC1=CC(C2=C(OC3OC(C)C(O[Si](C)(C)C)C(O)C3OC3OC(C)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4920.9	Semi standard non polar	33892256
Calendoflaside,3TMS,isomer #15	COC1=CC(C2=C(OC3OC(C)C(O[Si](C)(C)C)C(O)C3OC3OC(C)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4955.4	Semi standard non polar	33892256
Calendoflaside,3TMS,isomer #16	COC1=CC(C2=C(OC3OC(C)C(O)C(O[Si](C)(C)C)C3OC3OC(C)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4966.6	Semi standard non polar	33892256
Calendoflaside,3TMS,isomer #17	COC1=CC(C2=C(OC3OC(C)C(O)C(O[Si](C)(C)C)C3OC3OC(C)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4907.3	Semi standard non polar	33892256
Calendoflaside,3TMS,isomer #18	COC1=CC(C2=C(OC3OC(C)C(O)C(O[Si](C)(C)C)C3OC3OC(C)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4947.9	Semi standard non polar	33892256
Calendoflaside,3TMS,isomer #19	COC1=CC(C2=C(OC3OC(C)C(O)C(O)C3OC3OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4952.8	Semi standard non polar	33892256
Calendoflaside,3TMS,isomer #2	COC1=CC(C2=C(OC3OC(C)C(O[Si](C)(C)C)C(O)C3OC3OC(C)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	4980.2	Semi standard non polar	33892256
Calendoflaside,3TMS,isomer #20	COC1=CC(C2=C(OC3OC(C)C(O)C(O)C3OC3OC(C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4958.6	Semi standard non polar	33892256
Calendoflaside,3TMS,isomer #21	COC1=CC(C2=C(OC3OC(C)C(O)C(O)C3OC3OC(C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4948.0	Semi standard non polar	33892256
Calendoflaside,3TMS,isomer #22	COC1=CC(C2=C(OC3OC(C)C(O[Si](C)(C)C)C(O)C3OC3OC(C)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4922.9	Semi standard non polar	33892256
Calendoflaside,3TMS,isomer #23	COC1=CC(C2=C(OC3OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC3OC(C)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4944.9	Semi standard non polar	33892256
Calendoflaside,3TMS,isomer #24	COC1=CC(C2=C(OC3OC(C)C(O[Si](C)(C)C)C(O)C3OC3OC(C)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4955.6	Semi standard non polar	33892256
Calendoflaside,3TMS,isomer #25	COC1=CC(C2=C(OC3OC(C)C(O[Si](C)(C)C)C(O)C3OC3OC(C)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4887.0	Semi standard non polar	33892256
Calendoflaside,3TMS,isomer #26	COC1=CC(C2=C(OC3OC(C)C(O[Si](C)(C)C)C(O)C3OC3OC(C)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4929.4	Semi standard non polar	33892256
Calendoflaside,3TMS,isomer #27	COC1=CC(C2=C(OC3OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC3OC(C)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O	4911.8	Semi standard non polar	33892256
Calendoflaside,3TMS,isomer #28	COC1=CC(C2=C(OC3OC(C)C(O[Si](C)(C)C)C(O)C3OC3OC(C)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O	4920.7	Semi standard non polar	33892256
Calendoflaside,3TMS,isomer #29	COC1=CC(C2=C(OC3OC(C)C(O[Si](C)(C)C)C(O)C3OC3OC(C)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O	4847.0	Semi standard non polar	33892256
Calendoflaside,3TMS,isomer #3	COC1=CC(C2=C(OC3OC(C)C(O)C(O[Si](C)(C)C)C3OC3OC(C)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	4969.7	Semi standard non polar	33892256
Calendoflaside,3TMS,isomer #30	COC1=CC(C2=C(OC3OC(C)C(O[Si](C)(C)C)C(O)C3OC3OC(C)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O	4888.4	Semi standard non polar	33892256
Calendoflaside,3TMS,isomer #31	COC1=CC(C2=C(OC3OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC3OC(C)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	4939.8	Semi standard non polar	33892256
Calendoflaside,3TMS,isomer #32	COC1=CC(C2=C(OC3OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC3OC(C)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	4886.7	Semi standard non polar	33892256
Calendoflaside,3TMS,isomer #33	COC1=CC(C2=C(OC3OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC3OC(C)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	4921.9	Semi standard non polar	33892256
Calendoflaside,3TMS,isomer #34	COC1=CC(C2=C(OC3OC(C)C(O[Si](C)(C)C)C(O)C3OC3OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	4922.7	Semi standard non polar	33892256
Calendoflaside,3TMS,isomer #35	COC1=CC(C2=C(OC3OC(C)C(O[Si](C)(C)C)C(O)C3OC3OC(C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	4926.7	Semi standard non polar	33892256
Calendoflaside,3TMS,isomer #36	COC1=CC(C2=C(OC3OC(C)C(O[Si](C)(C)C)C(O)C3OC3OC(C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	4910.3	Semi standard non polar	33892256
Calendoflaside,3TMS,isomer #37	COC1=CC(C2=C(OC3OC(C)C(O)C(O[Si](C)(C)C)C3OC3OC(C)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4908.7	Semi standard non polar	33892256
Calendoflaside,3TMS,isomer #38	COC1=CC(C2=C(OC3OC(C)C(O)C(O[Si](C)(C)C)C3OC3OC(C)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4939.8	Semi standard non polar	33892256
Calendoflaside,3TMS,isomer #39	COC1=CC(C2=C(OC3OC(C)C(O)C(O[Si](C)(C)C)C3OC3OC(C)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4869.4	Semi standard non polar	33892256
Calendoflaside,3TMS,isomer #4	COC1=CC(C2=C(OC3OC(C)C(O)C(O)C3OC3OC(C)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	4995.0	Semi standard non polar	33892256
Calendoflaside,3TMS,isomer #40	COC1=CC(C2=C(OC3OC(C)C(O)C(O[Si](C)(C)C)C3OC3OC(C)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4913.6	Semi standard non polar	33892256
Calendoflaside,3TMS,isomer #41	COC1=CC(C2=C(OC3OC(C)C(O)C(O[Si](C)(C)C)C3OC3OC(C)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O	4901.7	Semi standard non polar	33892256
Calendoflaside,3TMS,isomer #42	COC1=CC(C2=C(OC3OC(C)C(O)C(O[Si](C)(C)C)C3OC3OC(C)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O	4829.4	Semi standard non polar	33892256
Calendoflaside,3TMS,isomer #43	COC1=CC(C2=C(OC3OC(C)C(O)C(O[Si](C)(C)C)C3OC3OC(C)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O	4869.2	Semi standard non polar	33892256
Calendoflaside,3TMS,isomer #44	COC1=CC(C2=C(OC3OC(C)C(O)C(O[Si](C)(C)C)C3OC3OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	4900.7	Semi standard non polar	33892256
Calendoflaside,3TMS,isomer #45	COC1=CC(C2=C(OC3OC(C)C(O)C(O[Si](C)(C)C)C3OC3OC(C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	4906.4	Semi standard non polar	33892256
Calendoflaside,3TMS,isomer #46	COC1=CC(C2=C(OC3OC(C)C(O)C(O[Si](C)(C)C)C3OC3OC(C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	4891.4	Semi standard non polar	33892256
Calendoflaside,3TMS,isomer #47	COC1=CC(C2=C(OC3OC(C)C(O)C(O)C3OC3OC(C)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4939.1	Semi standard non polar	33892256
Calendoflaside,3TMS,isomer #48	COC1=CC(C2=C(OC3OC(C)C(O)C(O)C3OC3OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4927.8	Semi standard non polar	33892256
Calendoflaside,3TMS,isomer #49	COC1=CC(C2=C(OC3OC(C)C(O)C(O)C3OC3OC(C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4929.3	Semi standard non polar	33892256
Calendoflaside,3TMS,isomer #5	COC1=CC(C2=C(OC3OC(C)C(O)C(O)C3OC3OC(C)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	4924.4	Semi standard non polar	33892256
Calendoflaside,3TMS,isomer #50	COC1=CC(C2=C(OC3OC(C)C(O)C(O)C3OC3OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O	4888.7	Semi standard non polar	33892256
Calendoflaside,3TMS,isomer #51	COC1=CC(C2=C(OC3OC(C)C(O)C(O)C3OC3OC(C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O	4889.0	Semi standard non polar	33892256
Calendoflaside,3TMS,isomer #52	COC1=CC(C2=C(OC3OC(C)C(O)C(O)C3OC3OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	4927.2	Semi standard non polar	33892256
Calendoflaside,3TMS,isomer #53	COC1=CC(C2=C(OC3OC(C)C(O)C(O)C3OC3OC(C)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4851.0	Semi standard non polar	33892256
Calendoflaside,3TMS,isomer #54	COC1=CC(C2=C(OC3OC(C)C(O)C(O)C3OC3OC(C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4919.3	Semi standard non polar	33892256
Calendoflaside,3TMS,isomer #55	COC1=CC(C2=C(OC3OC(C)C(O)C(O)C3OC3OC(C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O	4873.2	Semi standard non polar	33892256
Calendoflaside,3TMS,isomer #56	COC1=CC(C2=C(OC3OC(C)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4906.2	Semi standard non polar	33892256
Calendoflaside,3TMS,isomer #6	COC1=CC(C2=C(OC3OC(C)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	4978.7	Semi standard non polar	33892256
Calendoflaside,3TMS,isomer #7	COC1=CC(C2=C(OC3OC(C)C(O[Si](C)(C)C)C(O)C3OC3OC(C)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4946.3	Semi standard non polar	33892256
Calendoflaside,3TMS,isomer #8	COC1=CC(C2=C(OC3OC(C)C(O)C(O[Si](C)(C)C)C3OC3OC(C)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4933.1	Semi standard non polar	33892256
Calendoflaside,3TMS,isomer #9	COC1=CC(C2=C(OC3OC(C)C(O)C(O)C3OC3OC(C)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4962.5	Semi standard non polar	33892256
Calendoflaside,4TMS,isomer #1	COC1=CC(C2=C(OC3OC(C)C(O[Si](C)(C)C)C(O)C3OC3OC(C)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	4806.5	Semi standard non polar	33892256
Calendoflaside,4TMS,isomer #10	COC1=CC(C2=C(OC3OC(C)C(O)C(O[Si](C)(C)C)C3OC3OC(C)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	4849.0	Semi standard non polar	33892256
Calendoflaside,4TMS,isomer #11	COC1=CC(C2=C(OC3OC(C)C(O)C(O[Si](C)(C)C)C3OC3OC(C)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	4747.5	Semi standard non polar	33892256
Calendoflaside,4TMS,isomer #12	COC1=CC(C2=C(OC3OC(C)C(O)C(O[Si](C)(C)C)C3OC3OC(C)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	4822.8	Semi standard non polar	33892256
Calendoflaside,4TMS,isomer #13	COC1=CC(C2=C(OC3OC(C)C(O)C(O)C3OC3OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	4837.7	Semi standard non polar	33892256
Calendoflaside,4TMS,isomer #14	COC1=CC(C2=C(OC3OC(C)C(O)C(O)C3OC3OC(C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	4850.4	Semi standard non polar	33892256
Calendoflaside,4TMS,isomer #15	COC1=CC(C2=C(OC3OC(C)C(O)C(O)C3OC3OC(C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	4828.0	Semi standard non polar	33892256
Calendoflaside,4TMS,isomer #16	COC1=CC(C2=C(OC3OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC3OC(C)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4817.5	Semi standard non polar	33892256
Calendoflaside,4TMS,isomer #17	COC1=CC(C2=C(OC3OC(C)C(O[Si](C)(C)C)C(O)C3OC3OC(C)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4835.4	Semi standard non polar	33892256
Calendoflaside,4TMS,isomer #18	COC1=CC(C2=C(OC3OC(C)C(O[Si](C)(C)C)C(O)C3OC3OC(C)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4733.9	Semi standard non polar	33892256
Calendoflaside,4TMS,isomer #19	COC1=CC(C2=C(OC3OC(C)C(O[Si](C)(C)C)C(O)C3OC3OC(C)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4797.5	Semi standard non polar	33892256
Calendoflaside,4TMS,isomer #2	COC1=CC(C2=C(OC3OC(C)C(O)C(O[Si](C)(C)C)C3OC3OC(C)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	4784.3	Semi standard non polar	33892256
Calendoflaside,4TMS,isomer #20	COC1=CC(C2=C(OC3OC(C)C(O)C(O[Si](C)(C)C)C3OC3OC(C)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4813.5	Semi standard non polar	33892256
Calendoflaside,4TMS,isomer #21	COC1=CC(C2=C(OC3OC(C)C(O)C(O[Si](C)(C)C)C3OC3OC(C)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4709.3	Semi standard non polar	33892256
Calendoflaside,4TMS,isomer #22	COC1=CC(C2=C(OC3OC(C)C(O)C(O[Si](C)(C)C)C3OC3OC(C)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4780.3	Semi standard non polar	33892256
Calendoflaside,4TMS,isomer #23	COC1=CC(C2=C(OC3OC(C)C(O)C(O)C3OC3OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4796.2	Semi standard non polar	33892256
Calendoflaside,4TMS,isomer #24	COC1=CC(C2=C(OC3OC(C)C(O)C(O)C3OC3OC(C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4807.4	Semi standard non polar	33892256
Calendoflaside,4TMS,isomer #25	COC1=CC(C2=C(OC3OC(C)C(O)C(O)C3OC3OC(C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4785.6	Semi standard non polar	33892256
Calendoflaside,4TMS,isomer #26	COC1=CC(C2=C(OC3OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC3OC(C)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4859.0	Semi standard non polar	33892256
Calendoflaside,4TMS,isomer #27	COC1=CC(C2=C(OC3OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC3OC(C)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4783.3	Semi standard non polar	33892256
Calendoflaside,4TMS,isomer #28	COC1=CC(C2=C(OC3OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC3OC(C)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4826.3	Semi standard non polar	33892256
Calendoflaside,4TMS,isomer #29	COC1=CC(C2=C(OC3OC(C)C(O[Si](C)(C)C)C(O)C3OC3OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4826.5	Semi standard non polar	33892256
Calendoflaside,4TMS,isomer #3	COC1=CC(C2=C(OC3OC(C)C(O)C(O)C3OC3OC(C)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	4841.7	Semi standard non polar	33892256
Calendoflaside,4TMS,isomer #30	COC1=CC(C2=C(OC3OC(C)C(O[Si](C)(C)C)C(O)C3OC3OC(C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4832.9	Semi standard non polar	33892256
Calendoflaside,4TMS,isomer #31	COC1=CC(C2=C(OC3OC(C)C(O[Si](C)(C)C)C(O)C3OC3OC(C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4810.0	Semi standard non polar	33892256
Calendoflaside,4TMS,isomer #32	COC1=CC(C2=C(OC3OC(C)C(O)C(O[Si](C)(C)C)C3OC3OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4803.2	Semi standard non polar	33892256
Calendoflaside,4TMS,isomer #33	COC1=CC(C2=C(OC3OC(C)C(O)C(O[Si](C)(C)C)C3OC3OC(C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4810.2	Semi standard non polar	33892256
Calendoflaside,4TMS,isomer #34	COC1=CC(C2=C(OC3OC(C)C(O)C(O[Si](C)(C)C)C3OC3OC(C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4788.1	Semi standard non polar	33892256
Calendoflaside,4TMS,isomer #35	COC1=CC(C2=C(OC3OC(C)C(O)C(O)C3OC3OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4843.2	Semi standard non polar	33892256
Calendoflaside,4TMS,isomer #36	COC1=CC(C2=C(OC3OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC3OC(C)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4763.7	Semi standard non polar	33892256
Calendoflaside,4TMS,isomer #37	COC1=CC(C2=C(OC3OC(C)C(O[Si](C)(C)C)C(O)C3OC3OC(C)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4783.1	Semi standard non polar	33892256
Calendoflaside,4TMS,isomer #38	COC1=CC(C2=C(OC3OC(C)C(O[Si](C)(C)C)C(O)C3OC3OC(C)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4701.1	Semi standard non polar	33892256
Calendoflaside,4TMS,isomer #39	COC1=CC(C2=C(OC3OC(C)C(O[Si](C)(C)C)C(O)C3OC3OC(C)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4740.2	Semi standard non polar	33892256
Calendoflaside,4TMS,isomer #4	COC1=CC(C2=C(OC3OC(C)C(O)C(O)C3OC3OC(C)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	4735.6	Semi standard non polar	33892256
Calendoflaside,4TMS,isomer #40	COC1=CC(C2=C(OC3OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC3OC(C)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4821.3	Semi standard non polar	33892256
Calendoflaside,4TMS,isomer #41	COC1=CC(C2=C(OC3OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC3OC(C)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4729.6	Semi standard non polar	33892256
Calendoflaside,4TMS,isomer #42	COC1=CC(C2=C(OC3OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC3OC(C)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4788.3	Semi standard non polar	33892256
Calendoflaside,4TMS,isomer #43	COC1=CC(C2=C(OC3OC(C)C(O[Si](C)(C)C)C(O)C3OC3OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4778.4	Semi standard non polar	33892256
Calendoflaside,4TMS,isomer #44	COC1=CC(C2=C(OC3OC(C)C(O[Si](C)(C)C)C(O)C3OC3OC(C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4790.1	Semi standard non polar	33892256
Calendoflaside,4TMS,isomer #45	COC1=CC(C2=C(OC3OC(C)C(O[Si](C)(C)C)C(O)C3OC3OC(C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4768.4	Semi standard non polar	33892256
Calendoflaside,4TMS,isomer #46	COC1=CC(C2=C(OC3OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC3OC(C)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O	4790.1	Semi standard non polar	33892256
Calendoflaside,4TMS,isomer #47	COC1=CC(C2=C(OC3OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC3OC(C)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O	4696.5	Semi standard non polar	33892256
Calendoflaside,4TMS,isomer #48	COC1=CC(C2=C(OC3OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC3OC(C)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O	4747.1	Semi standard non polar	33892256
Calendoflaside,4TMS,isomer #49	COC1=CC(C2=C(OC3OC(C)C(O[Si](C)(C)C)C(O)C3OC3OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O	4744.4	Semi standard non polar	33892256
Calendoflaside,4TMS,isomer #5	COC1=CC(C2=C(OC3OC(C)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	4815.4	Semi standard non polar	33892256
Calendoflaside,4TMS,isomer #50	COC1=CC(C2=C(OC3OC(C)C(O[Si](C)(C)C)C(O)C3OC3OC(C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O	4755.3	Semi standard non polar	33892256
Calendoflaside,4TMS,isomer #51	COC1=CC(C2=C(OC3OC(C)C(O[Si](C)(C)C)C(O)C3OC3OC(C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O	4729.4	Semi standard non polar	33892256
Calendoflaside,4TMS,isomer #52	COC1=CC(C2=C(OC3OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC3OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	4784.0	Semi standard non polar	33892256
Calendoflaside,4TMS,isomer #53	COC1=CC(C2=C(OC3OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC3OC(C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	4782.8	Semi standard non polar	33892256
Calendoflaside,4TMS,isomer #54	COC1=CC(C2=C(OC3OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC3OC(C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	4758.1	Semi standard non polar	33892256
Calendoflaside,4TMS,isomer #55	COC1=CC(C2=C(OC3OC(C)C(O[Si](C)(C)C)C(O)C3OC3OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	4804.7	Semi standard non polar	33892256
Calendoflaside,4TMS,isomer #56	COC1=CC(C2=C(OC3OC(C)C(O)C(O[Si](C)(C)C)C3OC3OC(C)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4763.5	Semi standard non polar	33892256
Calendoflaside,4TMS,isomer #57	COC1=CC(C2=C(OC3OC(C)C(O)C(O[Si](C)(C)C)C3OC3OC(C)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4682.4	Semi standard non polar	33892256
Calendoflaside,4TMS,isomer #58	COC1=CC(C2=C(OC3OC(C)C(O)C(O[Si](C)(C)C)C3OC3OC(C)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4715.0	Semi standard non polar	33892256
Calendoflaside,4TMS,isomer #59	COC1=CC(C2=C(OC3OC(C)C(O)C(O[Si](C)(C)C)C3OC3OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4749.5	Semi standard non polar	33892256
Calendoflaside,4TMS,isomer #6	COC1=CC(C2=C(OC3OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC3OC(C)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	4859.4	Semi standard non polar	33892256
Calendoflaside,4TMS,isomer #60	COC1=CC(C2=C(OC3OC(C)C(O)C(O[Si](C)(C)C)C3OC3OC(C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4762.3	Semi standard non polar	33892256
Calendoflaside,4TMS,isomer #61	COC1=CC(C2=C(OC3OC(C)C(O)C(O[Si](C)(C)C)C3OC3OC(C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4739.1	Semi standard non polar	33892256
Calendoflaside,4TMS,isomer #62	COC1=CC(C2=C(OC3OC(C)C(O)C(O[Si](C)(C)C)C3OC3OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O	4715.5	Semi standard non polar	33892256
Calendoflaside,4TMS,isomer #63	COC1=CC(C2=C(OC3OC(C)C(O)C(O[Si](C)(C)C)C3OC3OC(C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O	4724.9	Semi standard non polar	33892256
Calendoflaside,4TMS,isomer #64	COC1=CC(C2=C(OC3OC(C)C(O)C(O[Si](C)(C)C)C3OC3OC(C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O	4700.7	Semi standard non polar	33892256
Calendoflaside,4TMS,isomer #65	COC1=CC(C2=C(OC3OC(C)C(O)C(O[Si](C)(C)C)C3OC3OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	4772.4	Semi standard non polar	33892256
Calendoflaside,4TMS,isomer #66	COC1=CC(C2=C(OC3OC(C)C(O)C(O)C3OC3OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4739.8	Semi standard non polar	33892256
Calendoflaside,4TMS,isomer #67	COC1=CC(C2=C(OC3OC(C)C(O)C(O)C3OC3OC(C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4755.3	Semi standard non polar	33892256
Calendoflaside,4TMS,isomer #68	COC1=CC(C2=C(OC3OC(C)C(O)C(O)C3OC3OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4816.1	Semi standard non polar	33892256
Calendoflaside,4TMS,isomer #69	COC1=CC(C2=C(OC3OC(C)C(O)C(O)C3OC3OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O	4776.0	Semi standard non polar	33892256
Calendoflaside,4TMS,isomer #7	COC1=CC(C2=C(OC3OC(C)C(O[Si](C)(C)C)C(O)C3OC3OC(C)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	4870.9	Semi standard non polar	33892256
Calendoflaside,4TMS,isomer #70	COC1=CC(C2=C(OC3OC(C)C(O)C(O)C3OC3OC(C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4733.0	Semi standard non polar	33892256
Calendoflaside,4TMS,isomer #8	COC1=CC(C2=C(OC3OC(C)C(O[Si](C)(C)C)C(O)C3OC3OC(C)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	4771.2	Semi standard non polar	33892256
Calendoflaside,4TMS,isomer #9	COC1=CC(C2=C(OC3OC(C)C(O[Si](C)(C)C)C(O)C3OC3OC(C)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	4842.8	Semi standard non polar	33892256
Calendoflaside,1TBDMS,isomer #1	COC1=CC(C2=C(OC3OC(C)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	5441.9	Semi standard non polar	33892256
Calendoflaside,1TBDMS,isomer #2	COC1=CC(C2=C(OC3OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C3OC3OC(C)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5471.9	Semi standard non polar	33892256
Calendoflaside,1TBDMS,isomer #3	COC1=CC(C2=C(OC3OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C3OC3OC(C)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5460.6	Semi standard non polar	33892256
Calendoflaside,1TBDMS,isomer #4	COC1=CC(C2=C(OC3OC(C)C(O)C(O)C3OC3OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5474.7	Semi standard non polar	33892256
Calendoflaside,1TBDMS,isomer #5	COC1=CC(C2=C(OC3OC(C)C(O)C(O)C3OC3OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5434.6	Semi standard non polar	33892256
Calendoflaside,1TBDMS,isomer #6	COC1=CC(C2=C(OC3OC(C)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5447.2	Semi standard non polar	33892256
Calendoflaside,1TBDMS,isomer #7	COC1=CC(C2=C(OC3OC(C)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)=CC=C1O	5431.4	Semi standard non polar	33892256
Calendoflaside,1TBDMS,isomer #8	COC1=CC(C2=C(OC3OC(C)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O	5455.1	Semi standard non polar	33892256
Calendoflaside,2TBDMS,isomer #1	COC1=CC(C2=C(OC3OC(C)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	5507.1	Semi standard non polar	33892256
Calendoflaside,2TBDMS,isomer #10	COC1=CC(C2=C(OC3OC(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3OC3OC(C)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5489.2	Semi standard non polar	33892256
Calendoflaside,2TBDMS,isomer #11	COC1=CC(C2=C(OC3OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C3OC3OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5489.0	Semi standard non polar	33892256
Calendoflaside,2TBDMS,isomer #12	COC1=CC(C2=C(OC3OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C3OC3OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5439.0	Semi standard non polar	33892256
Calendoflaside,2TBDMS,isomer #13	COC1=CC(C2=C(OC3OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C3OC3OC(C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5440.3	Semi standard non polar	33892256
Calendoflaside,2TBDMS,isomer #14	COC1=CC(C2=C(OC3OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C3OC3OC(C)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O	5497.5	Semi standard non polar	33892256
Calendoflaside,2TBDMS,isomer #15	COC1=CC(C2=C(OC3OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C3OC3OC(C)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)=CC=C1O	5470.0	Semi standard non polar	33892256
Calendoflaside,2TBDMS,isomer #16	COC1=CC(C2=C(OC3OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C3OC3OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5476.2	Semi standard non polar	33892256
Calendoflaside,2TBDMS,isomer #17	COC1=CC(C2=C(OC3OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C3OC3OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5427.4	Semi standard non polar	33892256
Calendoflaside,2TBDMS,isomer #18	COC1=CC(C2=C(OC3OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C3OC3OC(C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5433.0	Semi standard non polar	33892256
Calendoflaside,2TBDMS,isomer #19	COC1=CC(C2=C(OC3OC(C)C(O)C(O)C3OC3OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O	5498.1	Semi standard non polar	33892256
Calendoflaside,2TBDMS,isomer #2	COC1=CC(C2=C(OC3OC(C)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	5481.6	Semi standard non polar	33892256
Calendoflaside,2TBDMS,isomer #20	COC1=CC(C2=C(OC3OC(C)C(O)C(O)C3OC3OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)=CC=C1O	5472.8	Semi standard non polar	33892256
Calendoflaside,2TBDMS,isomer #21	COC1=CC(C2=C(OC3OC(C)C(O)C(O)C3OC3OC(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5451.5	Semi standard non polar	33892256
Calendoflaside,2TBDMS,isomer #22	COC1=CC(C2=C(OC3OC(C)C(O)C(O)C3OC3OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5446.7	Semi standard non polar	33892256
Calendoflaside,2TBDMS,isomer #23	COC1=CC(C2=C(OC3OC(C)C(O)C(O)C3OC3OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O	5445.7	Semi standard non polar	33892256
Calendoflaside,2TBDMS,isomer #24	COC1=CC(C2=C(OC3OC(C)C(O)C(O)C3OC3OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)=CC=C1O	5415.1	Semi standard non polar	33892256
Calendoflaside,2TBDMS,isomer #25	COC1=CC(C2=C(OC3OC(C)C(O)C(O)C3OC3OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5426.3	Semi standard non polar	33892256
Calendoflaside,2TBDMS,isomer #26	COC1=CC(C2=C(OC3OC(C)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O	5452.1	Semi standard non polar	33892256
Calendoflaside,2TBDMS,isomer #27	COC1=CC(C2=C(OC3OC(C)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)=CC=C1O	5424.5	Semi standard non polar	33892256
Calendoflaside,2TBDMS,isomer #28	COC1=CC(C2=C(OC3OC(C)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O	5497.1	Semi standard non polar	33892256
Calendoflaside,2TBDMS,isomer #3	COC1=CC(C2=C(OC3OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C3OC3OC(C)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	5500.4	Semi standard non polar	33892256
Calendoflaside,2TBDMS,isomer #4	COC1=CC(C2=C(OC3OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C3OC3OC(C)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	5488.9	Semi standard non polar	33892256
Calendoflaside,2TBDMS,isomer #5	COC1=CC(C2=C(OC3OC(C)C(O)C(O)C3OC3OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	5500.4	Semi standard non polar	33892256
Calendoflaside,2TBDMS,isomer #6	COC1=CC(C2=C(OC3OC(C)C(O)C(O)C3OC3OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	5445.3	Semi standard non polar	33892256
Calendoflaside,2TBDMS,isomer #7	COC1=CC(C2=C(OC3OC(C)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	5458.0	Semi standard non polar	33892256
Calendoflaside,2TBDMS,isomer #8	COC1=CC(C2=C(OC3OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C3OC3OC(C)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O	5506.2	Semi standard non polar	33892256
Calendoflaside,2TBDMS,isomer #9	COC1=CC(C2=C(OC3OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C3OC3OC(C)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)=CC=C1O	5479.9	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 - Calendoflaside GC-MS (Non-derivatized) - 70eV, Positive	splash10-052g-4110090000-21e175803fe47a18d815	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Calendoflaside GC-MS (1 TMS) - 70eV, Positive	splash10-0cdi-6120039000-5d310fd3439283b8645f	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Calendoflaside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Calendoflaside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Calendoflaside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Calendoflaside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Calendoflaside GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Calendoflaside GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Calendoflaside GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Calendoflaside GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Calendoflaside GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Calendoflaside GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Calendoflaside GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Calendoflaside GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Calendoflaside GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Calendoflaside GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Calendoflaside GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Calendoflaside GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Calendoflaside GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Calendoflaside GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Calendoflaside GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Calendoflaside GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Calendoflaside GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Calendoflaside GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Calendoflaside GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-16	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 - Calendoflaside 10V, Positive-QTOF	splash10-014i-0209722000-9c3ae3539a570bb4fc73	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Calendoflaside 20V, Positive-QTOF	splash10-014i-0229300000-4e58885060f19b30b4fc	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Calendoflaside 40V, Positive-QTOF	splash10-014j-0729100000-928e560e829c390b61df	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Calendoflaside 10V, Negative-QTOF	splash10-0cdi-4419746000-cd33bd7d444f31ceab29	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Calendoflaside 20V, Negative-QTOF	splash10-02ta-3749620000-808dacc72906c4648b06	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Calendoflaside 40V, Negative-QTOF	splash10-014j-8779100000-6e348983a109e17bafa3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Calendoflaside 10V, Negative-QTOF	splash10-0a4i-0000009000-e55f551fda34d8097f86	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Calendoflaside 20V, Negative-QTOF	splash10-0a4i-0400019000-52a385c6d6298195a9e2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Calendoflaside 40V, Negative-QTOF	splash10-0g73-1910021000-17b322c2f9dc4d2af66f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Calendoflaside 10V, Positive-QTOF	splash10-0a4i-0000009000-5173fa625817f68f2d64	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Calendoflaside 20V, Positive-QTOF	splash10-0a4i-0000009000-b0570d3a678a9b4dde44	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Calendoflaside 40V, Positive-QTOF	splash10-0zfr-1900113000-c8dbecb30f083ee1ef4b	2021-09-25	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

FDB018246

KNApSAcK ID

C00005550

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

14238620

PDB ID

Not Available

ChEBI ID

176225

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1871661

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 Calendoflaside (HMDB0038819)

MOL for HMDB0038819 (Calendoflaside)

3D MOL for HMDB0038819 (Calendoflaside)

3D SDF for HMDB0038819 (Calendoflaside)

3D-SDF for HMDB0038819 (Calendoflaside)

PDB for HMDB0038819 (Calendoflaside)

3D PDB for HMDB0038819 (Calendoflaside)

SMILES for HMDB0038819 (Calendoflaside)

INCHI for HMDB0038819 (Calendoflaside)

Structure for HMDB0038819 (Calendoflaside)

3D Structure for HMDB0038819 (Calendoflaside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra