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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:00:05 UTC

Update Date

2022-03-07 02:55:29 UTC

HMDB ID

HMDB0037745

Secondary Accession Numbers

HMDB37745

Metabolite Identification

Common Name

Calendoflavoside

Description

Calendoflavoside 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. Calendoflavoside has been detected, but not quantified in, several different foods, such as breakfast cereal, cereals and cereal products, corns (Zea mays), and fats and oils. This could make calendoflavoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Calendoflavoside.

Structure

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


  Mrv0541 05061309592D          

 44 48  0  0  0  0            999 V2000
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    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 44 26  1  0  0  0  0
 44 27  1  0  0  0  0
M  END

HMDB0037745
     RDKit          3D
Calendoflavoside
 76 80  0  0  0  0  0  0  0  0999 V2000
    4.3851    3.1799    1.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061309592D          

 44 48  0  0  0  0            999 V2000
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   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    1.4289    0.0000    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
    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
  4  3  2  0  0  0  0
  9  1  1  0  0  0  0
 10  3  1  0  0  0  0
 10  5  2  0  0  0  0
 11  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  4  1  0  0  0  0
 13  6  1  0  0  0  0
 14  5  1  0  0  0  0
 14 12  2  0  0  0  0
 15  7  2  0  0  0  0
 16  8  1  0  0  0  0
 17 13  2  0  0  0  0
 17 15  1  0  0  0  0
 18  9  1  0  0  0  0
 19 16  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 10  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  8  1  0  0  0  0
 30 11  1  0  0  0  0
 31 12  1  0  0  0  0
 32 13  1  0  0  0  0
 33 18  1  0  0  0  0
 34 19  1  0  0  0  0
 35 20  2  0  0  0  0
 36 21  1  0  0  0  0
 37 22  1  0  0  0  0
 38 23  1  0  0  0  0
 39  2  1  0  0  0  0
 39 14  1  0  0  0  0
 40  9  1  0  0  0  0
 40 27  1  0  0  0  0
 41 15  1  0  0  0  0
 41 24  1  0  0  0  0
 42 16  1  0  0  0  0
 42 28  1  0  0  0  0
 43 25  1  0  0  0  0
 43 28  1  0  0  0  0
 44 26  1  0  0  0  0
 44 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037745

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=CC(=C1)C1=C(OC2OC(CO)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/C28H32O16/c1-9-18(33)21(36)23(38)27(40-9)44-26-22(37)19(34)16(8-29)42-28(26)43-25-20(35)17-13(32)6-11(30)7-15(17)41-24(25)10-3-4-12(31)14(5-10)39-2/h3-7,9,16,18-19,21-23,26-34,36-38H,8H2,1-2H3

> <INCHI_KEY>
QHLKSZBFIJJREC-UHFFFAOYSA-N

> <FORMULA>
C28H32O16

> <MOLECULAR_WEIGHT>
624.5441

> <EXACT_MASS>
624.169034976

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
59.67254470608115

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[4,5-dihydroxy-6-(hydroxymethyl)-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>
0.15

> <JCHEM_LOGP>
-0.7228669189999998

> <ALOGPS_LOGS>
-2.23

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.762875847440036

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.436131519816041

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121826294490695

> <JCHEM_POLAR_SURFACE_AREA>
254.51999999999992

> <JCHEM_REFRACTIVITY>
144.6274

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.67e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[4,5-dihydroxy-6-(hydroxymethyl)-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

$$$$

HMDB0037745
     RDKit          3D
Calendoflavoside
 76 80  0  0  0  0  0  0  0  0999 V2000
    4.3851    3.1799    1.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9662    2.6917    0.2661 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6141    1.4266   -0.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6664    0.6844    0.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3560   -0.6098   -0.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3564   -1.3845    0.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6731   -2.5724    1.0828 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613   -3.2976    1.7481 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1906   -4.5293    2.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2586   -5.3023    2.9925 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6389   -6.5454    3.5532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0098   -4.8683    3.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4680   -3.6502    2.6344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7477   -3.2372    2.8052 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5052   -2.9084    1.9279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0838   -1.6792    1.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0868   -1.3205    1.5750 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0336   -0.9634    0.7439 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7097    0.2789    0.1819 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1692    0.3684   -1.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2094    0.7951   -1.9884 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6829    0.4682   -3.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7424    0.4803   -4.3086 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1931    0.1097   -5.5261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4081    1.4261   -3.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8949    1.0110   -4.9008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5199    1.3368   -2.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2005    0.1645   -2.8356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9101    1.4499   -1.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7362    1.6225   -0.3250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3906    2.1508    0.6457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2882    1.5992    1.9243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4272    0.9438    2.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3279   -0.0742    3.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1464    0.3349    1.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1170   -0.5364    1.6035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8171    1.5124    0.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9721    1.8857    1.1154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8076    2.6102    0.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1026    3.7014    1.1175 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9878   -0.9558   -1.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9410   -0.1992   -1.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2248    1.0649   -1.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    1.8246   -2.0746 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4433    4.3113    1.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8771    2.8753    2.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3328    2.8517    1.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1585    0.9459    1.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1798   -4.8406    2.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0030   -6.4960    4.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7072   -5.4931    3.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3760   -3.8538    3.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1868   -0.6285   -1.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2606   -0.5459   -3.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6086   -0.1894   -4.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1491    1.5156   -4.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8807   -0.8292   -5.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0301    2.4557   -3.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7382    0.4837   -4.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1669    2.2445   -2.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1964   -0.4592   -2.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2617    2.3917   -1.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8754    3.1800    0.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1728    1.7135    2.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0596    0.0614    4.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3325   -0.0650    3.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4600   -1.1168    2.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5340   -0.1868    0.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5375   -1.0930    0.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1500    1.1337   -0.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7858    2.7424    1.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8569    2.9254   -0.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4247    4.4034    0.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7749   -1.9428   -1.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4345   -0.4720   -2.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5911    1.4894   -2.9416 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
 23 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
  5 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 43  3  1  0
 18  6  2  0
 29 20  1  0
 39 31  1  0
 15  8  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  4 48  1  0
  9 49  1  0
 11 50  1  0
 12 51  1  0
 14 52  1  0
 20 53  1  0
 22 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
 29 62  1  0
 31 63  1  0
 33 64  1  0
 34 65  1  0
 34 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
 42 75  1  0
 44 76  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       8.002   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -7.700   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       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -6.930   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       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      13.337  -7.700   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      13.337  -4.620   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       9.336  -6.930   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       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2   39                                                            
CONECT    3    4   10                                                       
CONECT    4    3   12                                                       
CONECT    5   10   14                                                       
CONECT    6   11   13                                                       
CONECT    7   11   15                                                       
CONECT    8   16   29                                                       
CONECT    9    1   18   40                                                  
CONECT   10    3    5   24                                                  
CONECT   11    6    7   30                                                  
CONECT   12    4   14   31                                                  
CONECT   13    6   17   32                                                  
CONECT   14    5   12   39                                                  
CONECT   15    7   17   41                                                  
CONECT   16    8   19   42                                                  
CONECT   17   13   15   20                                                  
CONECT   18    9   21   33                                                  
CONECT   19   16   22   34                                                  
CONECT   20   17   25   35                                                  
CONECT   21   18   23   36                                                  
CONECT   22   19   26   37                                                  
CONECT   23   21   27   38                                                  
CONECT   24   10   25   41                                                  
CONECT   25   20   24   43                                                  
CONECT   26   22   28   44                                                  
CONECT   27   23   40   44                                                  
CONECT   28   26   42   43                                                  
CONECT   29    8                                                            
CONECT   30   11                                                            
CONECT   31   12                                                            
CONECT   32   13                                                            
CONECT   33   18                                                            
CONECT   34   19                                                            
CONECT   35   20                                                            
CONECT   36   21                                                            
CONECT   37   22                                                            
CONECT   38   23                                                            
CONECT   39    2   14                                                       
CONECT   40    9   27                                                       
CONECT   41   15   24                                                       
CONECT   42   16   28                                                       
CONECT   43   25   28                                                       
CONECT   44   26   27                                                       
MASTER        0    0    0    0    0    0    0    0   44    0   96    0
END

COMPND    HMDB0037745
HETATM    1  C1  UNL     1       4.385   3.180   1.441  1.00  0.00           C  
HETATM    2  O1  UNL     1       4.966   2.692   0.266  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.614   1.427  -0.264  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.666   0.684   0.433  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.356  -0.610  -0.154  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.356  -1.384   0.559  1.00  0.00           C  
HETATM    7  O2  UNL     1       2.673  -2.572   1.083  1.00  0.00           O  
HETATM    8  C6  UNL     1       1.761  -3.298   1.748  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.191  -4.529   2.282  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.259  -5.302   2.993  1.00  0.00           C  
HETATM   11  O3  UNL     1       1.639  -6.545   3.553  1.00  0.00           O  
HETATM   12  C9  UNL     1      -0.010  -4.868   3.153  1.00  0.00           C  
HETATM   13  C10 UNL     1      -0.468  -3.650   2.634  1.00  0.00           C  
HETATM   14  O4  UNL     1      -1.748  -3.237   2.805  1.00  0.00           O  
HETATM   15  C11 UNL     1       0.505  -2.908   1.928  1.00  0.00           C  
HETATM   16  C12 UNL     1       0.084  -1.679   1.410  1.00  0.00           C  
HETATM   17  O5  UNL     1      -1.087  -1.320   1.575  1.00  0.00           O  
HETATM   18  C13 UNL     1       1.034  -0.963   0.744  1.00  0.00           C  
HETATM   19  O6  UNL     1       0.710   0.279   0.182  1.00  0.00           O  
HETATM   20  C14 UNL     1       0.169   0.368  -1.100  1.00  0.00           C  
HETATM   21  O7  UNL     1       1.209   0.795  -1.988  1.00  0.00           O  
HETATM   22  C15 UNL     1       0.683   0.468  -3.263  1.00  0.00           C  
HETATM   23  C16 UNL     1       1.742   0.480  -4.309  1.00  0.00           C  
HETATM   24  O8  UNL     1       1.193   0.110  -5.526  1.00  0.00           O  
HETATM   25  C17 UNL     1      -0.408   1.426  -3.635  1.00  0.00           C  
HETATM   26  O9  UNL     1      -0.895   1.011  -4.901  1.00  0.00           O  
HETATM   27  C18 UNL     1      -1.520   1.337  -2.647  1.00  0.00           C  
HETATM   28  O10 UNL     1      -2.200   0.165  -2.836  1.00  0.00           O  
HETATM   29  C19 UNL     1      -0.910   1.450  -1.225  1.00  0.00           C  
HETATM   30  O11 UNL     1      -1.736   1.622  -0.325  1.00  0.00           O  
HETATM   31  C20 UNL     1      -2.391   2.151   0.646  1.00  0.00           C  
HETATM   32  O12 UNL     1      -2.288   1.599   1.924  1.00  0.00           O  
HETATM   33  C21 UNL     1      -3.427   0.944   2.279  1.00  0.00           C  
HETATM   34  C22 UNL     1      -3.328  -0.074   3.369  1.00  0.00           C  
HETATM   35  C23 UNL     1      -4.146   0.335   1.080  1.00  0.00           C  
HETATM   36  O13 UNL     1      -5.117  -0.536   1.604  1.00  0.00           O  
HETATM   37  C24 UNL     1      -4.817   1.512   0.402  1.00  0.00           C  
HETATM   38  O14 UNL     1      -5.972   1.886   1.115  1.00  0.00           O  
HETATM   39  C25 UNL     1      -3.808   2.610   0.298  1.00  0.00           C  
HETATM   40  O15 UNL     1      -4.103   3.701   1.117  1.00  0.00           O  
HETATM   41  C26 UNL     1       3.988  -0.956  -1.271  1.00  0.00           C  
HETATM   42  C27 UNL     1       4.941  -0.199  -1.967  1.00  0.00           C  
HETATM   43  C28 UNL     1       5.225   1.065  -1.367  1.00  0.00           C  
HETATM   44  O16 UNL     1       6.187   1.825  -2.075  1.00  0.00           O  
HETATM   45  H1  UNL     1       4.443   4.311   1.471  1.00  0.00           H  
HETATM   46  H2  UNL     1       4.877   2.875   2.376  1.00  0.00           H  
HETATM   47  H3  UNL     1       3.333   2.852   1.527  1.00  0.00           H  
HETATM   48  H4  UNL     1       3.159   0.946   1.280  1.00  0.00           H  
HETATM   49  H5  UNL     1       3.180  -4.841   2.145  1.00  0.00           H  
HETATM   50  H6  UNL     1       2.003  -6.496   4.520  1.00  0.00           H  
HETATM   51  H7  UNL     1      -0.707  -5.493   3.719  1.00  0.00           H  
HETATM   52  H8  UNL     1      -2.376  -3.854   3.314  1.00  0.00           H  
HETATM   53  H9  UNL     1      -0.187  -0.628  -1.482  1.00  0.00           H  
HETATM   54  H10 UNL     1       0.261  -0.546  -3.160  1.00  0.00           H  
HETATM   55  H11 UNL     1       2.609  -0.189  -4.042  1.00  0.00           H  
HETATM   56  H12 UNL     1       2.149   1.516  -4.471  1.00  0.00           H  
HETATM   57  H13 UNL     1       0.881  -0.829  -5.545  1.00  0.00           H  
HETATM   58  H14 UNL     1      -0.030   2.456  -3.812  1.00  0.00           H  
HETATM   59  H15 UNL     1      -1.738   0.484  -4.686  1.00  0.00           H  
HETATM   60  H16 UNL     1      -2.167   2.245  -2.778  1.00  0.00           H  
HETATM   61  H17 UNL     1      -2.196  -0.459  -2.072  1.00  0.00           H  
HETATM   62  H18 UNL     1      -0.262   2.392  -1.357  1.00  0.00           H  
HETATM   63  H19 UNL     1      -1.875   3.180   0.839  1.00  0.00           H  
HETATM   64  H20 UNL     1      -4.173   1.713   2.675  1.00  0.00           H  
HETATM   65  H21 UNL     1      -4.060   0.061   4.187  1.00  0.00           H  
HETATM   66  H22 UNL     1      -2.332  -0.065   3.837  1.00  0.00           H  
HETATM   67  H23 UNL     1      -3.460  -1.117   2.937  1.00  0.00           H  
HETATM   68  H24 UNL     1      -3.534  -0.187   0.375  1.00  0.00           H  
HETATM   69  H25 UNL     1      -5.538  -1.093   0.902  1.00  0.00           H  
HETATM   70  H26 UNL     1      -5.150   1.134  -0.593  1.00  0.00           H  
HETATM   71  H27 UNL     1      -5.786   2.742   1.534  1.00  0.00           H  
HETATM   72  H28 UNL     1      -3.857   2.925  -0.782  1.00  0.00           H  
HETATM   73  H29 UNL     1      -3.425   4.403   0.885  1.00  0.00           H  
HETATM   74  H30 UNL     1       3.775  -1.943  -1.727  1.00  0.00           H  
HETATM   75  H31 UNL     1       5.435  -0.472  -2.848  1.00  0.00           H  
HETATM   76  H32 UNL     1       6.591   1.489  -2.942  1.00  0.00           H  
CONECT    1    2   45   46   47
CONECT    2    3
CONECT    3    4    4   43
CONECT    4    5   48
CONECT    5    6   41   41
CONECT    6    7   18   18
CONECT    7    8
CONECT    8    9    9   15
CONECT    9   10   49
CONECT   10   11   12   12
CONECT   11   50
CONECT   12   13   51
CONECT   13   14   15   15
CONECT   14   52
CONECT   15   16
CONECT   16   17   17   18
CONECT   18   19
CONECT   19   20
CONECT   20   21   29   53
CONECT   21   22
CONECT   22   23   25   54
CONECT   23   24   55   56
CONECT   24   57
CONECT   25   26   27   58
CONECT   26   59
CONECT   27   28   29   60
CONECT   28   61
CONECT   29   30   62
CONECT   30   31
CONECT   31   32   39   63
CONECT   32   33
CONECT   33   34   35   64
CONECT   34   65   66   67
CONECT   35   36   37   68
CONECT   36   69
CONECT   37   38   39   70
CONECT   38   71
CONECT   39   40   72
CONECT   40   73
CONECT   41   42   74
CONECT   42   43   43   75
CONECT   43   44
CONECT   44   76
END

HMDB0037745
     RDKit          3D
Calendoflavoside
 76 80  0  0  0  0  0  0  0  0999 V2000
    4.3851    3.1799    1.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9662    2.6917    0.2661 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6141    1.4266   -0.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6664    0.6844    0.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3560   -0.6098   -0.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3564   -1.3845    0.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6731   -2.5724    1.0828 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613   -3.2976    1.7481 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1906   -4.5293    2.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2586   -5.3023    2.9925 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6389   -6.5454    3.5532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0098   -4.8683    3.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4680   -3.6502    2.6344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7477   -3.2372    2.8052 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5052   -2.9084    1.9279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0838   -1.6792    1.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0868   -1.3205    1.5750 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0336   -0.9634    0.7439 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7097    0.2789    0.1819 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1692    0.3684   -1.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2094    0.7951   -1.9884 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6829    0.4682   -3.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7424    0.4803   -4.3086 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1931    0.1097   -5.5261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4081    1.4261   -3.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8949    1.0110   -4.9008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5199    1.3368   -2.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2005    0.1645   -2.8356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9101    1.4499   -1.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7362    1.6225   -0.3250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3906    2.1508    0.6457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2882    1.5992    1.9243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4272    0.9438    2.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3279   -0.0742    3.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1464    0.3349    1.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1170   -0.5364    1.6035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8171    1.5124    0.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9721    1.8857    1.1154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8076    2.6102    0.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1026    3.7014    1.1175 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9878   -0.9558   -1.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9410   -0.1992   -1.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2248    1.0649   -1.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    1.8246   -2.0746 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4433    4.3113    1.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8771    2.8753    2.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3328    2.8517    1.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1585    0.9459    1.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1798   -4.8406    2.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0030   -6.4960    4.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7072   -5.4931    3.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3760   -3.8538    3.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1868   -0.6285   -1.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2606   -0.5459   -3.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6086   -0.1894   -4.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1491    1.5156   -4.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8807   -0.8292   -5.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0301    2.4557   -3.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7382    0.4837   -4.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1669    2.2445   -2.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1964   -0.4592   -2.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2617    2.3917   -1.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8754    3.1800    0.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1728    1.7135    2.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0596    0.0614    4.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3325   -0.0650    3.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4600   -1.1168    2.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5340   -0.1868    0.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5375   -1.0930    0.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1500    1.1337   -0.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7858    2.7424    1.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8569    2.9254   -0.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4247    4.4034    0.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7749   -1.9428   -1.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4345   -0.4720   -2.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5911    1.4894   -2.9416 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
 23 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
  5 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 43  3  1  0
 18  6  2  0
 29 20  1  0
 39 31  1  0
 15  8  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  4 48  1  0
  9 49  1  0
 11 50  1  0
 12 51  1  0
 14 52  1  0
 20 53  1  0
 22 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
 29 62  1  0
 31 63  1  0
 33 64  1  0
 34 65  1  0
 34 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
 42 75  1  0
 44 76  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Isorhamnetin 3-neohesperidoside	HMDB

Chemical Formula

C₂₈H₃₂O₁₆

Average Molecular Weight

624.5441

Monoisotopic Molecular Weight

624.169034976

IUPAC Name

3-{[4,5-dihydroxy-6-(hydroxymethyl)-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-(hydroxymethyl)-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

55033-90-4

SMILES

COC1=C(O)C=CC(=C1)C1=C(OC2OC(CO)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/C28H32O16/c1-9-18(33)21(36)23(38)27(40-9)44-26-22(37)19(34)16(8-29)42-28(26)43-25-20(35)17-13(32)6-11(30)7-15(17)41-24(25)10-3-4-12(31)14(5-10)39-2/h3-7,9,16,18-19,21-23,26-34,36-38H,8H2,1-2H3

InChI Key

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0037745)
Cytoplasm (HMDB: HMDB0037745)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037745)

Source

Exogenous

Food

Food (HMDB: HMDB0037745)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereal

Corn (FooDB: FOOD00205)

Cereals and cereal products (FooDB: FOOD00858)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Endogenous

Plant

Plant (HMDB: HMDB0037745)
Poaceae (HMDB: HMDB0037745)

Not Available

Nutrient (HMDB: HMDB0037745)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	194 - 197 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	12740 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	3.67 g/L	ALOGPS
logP	0.15	ALOGPS
logP	-0.72	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	6.44	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	254.52 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	144.63 m³·mol⁻¹	ChemAxon
Polarizability	59.67 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]+	229.54	30932474
DeepCCS	[M-H]-	227.145	30932474
DeepCCS	[M-2H]-	260.38	30932474
DeepCCS	[M+Na]+	235.427	30932474
AllCCS	[M+H]+	235.5	32859911
AllCCS	[M+H-H2O]+	234.3	32859911
AllCCS	[M+NH4]+	236.5	32859911
AllCCS	[M+Na]+	236.8	32859911
AllCCS	[M-H]-	232.3	32859911
AllCCS	[M+Na-2H]-	234.6	32859911
AllCCS	[M+HCOO]-	237.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Calendoflavoside	COC1=C(O)C=CC(=C1)C1=C(OC2OC(CO)C(O)C(O)C2OC2OC(C)C(O)C(O)C2O)C(=O)C2=C(O)C=C(O)C=C2O1	5933.6	Standard polar	33892256
Calendoflavoside	COC1=C(O)C=CC(=C1)C1=C(OC2OC(CO)C(O)C(O)C2OC2OC(C)C(O)C(O)C2O)C(=O)C2=C(O)C=C(O)C=C2O1	5141.2	Standard non polar	33892256
Calendoflavoside	COC1=C(O)C=CC(=C1)C1=C(OC2OC(CO)C(O)C(O)C2OC2OC(C)C(O)C(O)C2O)C(=O)C2=C(O)C=C(O)C=C2O1	5632.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Calendoflavoside,1TMS,isomer #1	COC1=CC(C2=C(OC3OC(CO)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	5498.7	Semi standard non polar	33892256
Calendoflavoside,1TMS,isomer #2	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5485.9	Semi standard non polar	33892256
Calendoflavoside,1TMS,isomer #3	COC1=CC(C2=C(OC3OC(CO)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	5482.6	Semi standard non polar	33892256
Calendoflavoside,1TMS,isomer #4	COC1=CC(C2=C(OC3OC(CO)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	5488.9	Semi standard non polar	33892256
Calendoflavoside,1TMS,isomer #5	COC1=CC(C2=C(OC3OC(CO)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	5488.1	Semi standard non polar	33892256
Calendoflavoside,1TMS,isomer #6	COC1=CC(C2=C(OC3OC(CO)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	5456.8	Semi standard non polar	33892256
Calendoflavoside,1TMS,isomer #7	COC1=CC(C2=C(OC3OC(CO)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	5477.1	Semi standard non polar	33892256
Calendoflavoside,1TMS,isomer #8	COC1=CC(C2=C(OC3OC(CO)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	5492.1	Semi standard non polar	33892256
Calendoflavoside,1TMS,isomer #9	COC1=CC(C2=C(OC3OC(CO)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	5517.1	Semi standard non polar	33892256
Calendoflavoside,2TMS,isomer #1	COC1=CC(C2=C(OC3OC(CO)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	5368.4	Semi standard non polar	33892256
Calendoflavoside,2TMS,isomer #10	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)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	5336.5	Semi standard non polar	33892256
Calendoflavoside,2TMS,isomer #11	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)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	5365.7	Semi standard non polar	33892256
Calendoflavoside,2TMS,isomer #12	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)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	5344.2	Semi standard non polar	33892256
Calendoflavoside,2TMS,isomer #13	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)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	5335.6	Semi standard non polar	33892256
Calendoflavoside,2TMS,isomer #14	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)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	5301.4	Semi standard non polar	33892256
Calendoflavoside,2TMS,isomer #15	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)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	5324.9	Semi standard non polar	33892256
Calendoflavoside,2TMS,isomer #16	COC1=CC(C2=C(OC3OC(CO)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	5341.5	Semi standard non polar	33892256
Calendoflavoside,2TMS,isomer #17	COC1=CC(C2=C(OC3OC(CO)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	5318.0	Semi standard non polar	33892256
Calendoflavoside,2TMS,isomer #18	COC1=CC(C2=C(OC3OC(CO)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	5346.1	Semi standard non polar	33892256
Calendoflavoside,2TMS,isomer #19	COC1=CC(C2=C(OC3OC(CO)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	5328.1	Semi standard non polar	33892256
Calendoflavoside,2TMS,isomer #2	COC1=CC(C2=C(OC3OC(CO)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	5354.2	Semi standard non polar	33892256
Calendoflavoside,2TMS,isomer #20	COC1=CC(C2=C(OC3OC(CO)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	5293.2	Semi standard non polar	33892256
Calendoflavoside,2TMS,isomer #21	COC1=CC(C2=C(OC3OC(CO)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	5317.5	Semi standard non polar	33892256
Calendoflavoside,2TMS,isomer #22	COC1=CC(C2=C(OC3OC(CO)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	5337.7	Semi standard non polar	33892256
Calendoflavoside,2TMS,isomer #23	COC1=CC(C2=C(OC3OC(CO)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	5312.9	Semi standard non polar	33892256
Calendoflavoside,2TMS,isomer #24	COC1=CC(C2=C(OC3OC(CO)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	5330.0	Semi standard non polar	33892256
Calendoflavoside,2TMS,isomer #25	COC1=CC(C2=C(OC3OC(CO)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	5292.0	Semi standard non polar	33892256
Calendoflavoside,2TMS,isomer #26	COC1=CC(C2=C(OC3OC(CO)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	5326.8	Semi standard non polar	33892256
Calendoflavoside,2TMS,isomer #27	COC1=CC(C2=C(OC3OC(CO)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	5340.5	Semi standard non polar	33892256
Calendoflavoside,2TMS,isomer #28	COC1=CC(C2=C(OC3OC(CO)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	5322.2	Semi standard non polar	33892256
Calendoflavoside,2TMS,isomer #29	COC1=CC(C2=C(OC3OC(CO)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	5332.1	Semi standard non polar	33892256
Calendoflavoside,2TMS,isomer #3	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)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	5358.9	Semi standard non polar	33892256
Calendoflavoside,2TMS,isomer #30	COC1=CC(C2=C(OC3OC(CO)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	5321.7	Semi standard non polar	33892256
Calendoflavoside,2TMS,isomer #31	COC1=CC(C2=C(OC3OC(CO)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	5299.6	Semi standard non polar	33892256
Calendoflavoside,2TMS,isomer #32	COC1=CC(C2=C(OC3OC(CO)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	5275.7	Semi standard non polar	33892256
Calendoflavoside,2TMS,isomer #33	COC1=CC(C2=C(OC3OC(CO)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	5321.6	Semi standard non polar	33892256
Calendoflavoside,2TMS,isomer #34	COC1=CC(C2=C(OC3OC(CO)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	5336.9	Semi standard non polar	33892256
Calendoflavoside,2TMS,isomer #35	COC1=CC(C2=C(OC3OC(CO)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	5315.8	Semi standard non polar	33892256
Calendoflavoside,2TMS,isomer #36	COC1=CC(C2=C(OC3OC(CO)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	5328.0	Semi standard non polar	33892256
Calendoflavoside,2TMS,isomer #4	COC1=CC(C2=C(OC3OC(CO)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	5356.3	Semi standard non polar	33892256
Calendoflavoside,2TMS,isomer #5	COC1=CC(C2=C(OC3OC(CO)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	5357.8	Semi standard non polar	33892256
Calendoflavoside,2TMS,isomer #6	COC1=CC(C2=C(OC3OC(CO)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	5361.3	Semi standard non polar	33892256
Calendoflavoside,2TMS,isomer #7	COC1=CC(C2=C(OC3OC(CO)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	5322.3	Semi standard non polar	33892256
Calendoflavoside,2TMS,isomer #8	COC1=CC(C2=C(OC3OC(CO)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	5352.8	Semi standard non polar	33892256
Calendoflavoside,2TMS,isomer #9	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)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	5359.0	Semi standard non polar	33892256
Calendoflavoside,3TMS,isomer #1	COC1=CC(C2=C(OC3OC(CO)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	5194.7	Semi standard non polar	33892256
Calendoflavoside,3TMS,isomer #10	COC1=CC(C2=C(OC3OC(CO)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	5169.1	Semi standard non polar	33892256
Calendoflavoside,3TMS,isomer #11	COC1=CC(C2=C(OC3OC(CO)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	5201.8	Semi standard non polar	33892256
Calendoflavoside,3TMS,isomer #12	COC1=CC(C2=C(OC3OC(CO)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	5130.5	Semi standard non polar	33892256
Calendoflavoside,3TMS,isomer #13	COC1=CC(C2=C(OC3OC(CO)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	5179.5	Semi standard non polar	33892256
Calendoflavoside,3TMS,isomer #14	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)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	5251.9	Semi standard non polar	33892256
Calendoflavoside,3TMS,isomer #15	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)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	5208.9	Semi standard non polar	33892256
Calendoflavoside,3TMS,isomer #16	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)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	5225.4	Semi standard non polar	33892256
Calendoflavoside,3TMS,isomer #17	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)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	5171.0	Semi standard non polar	33892256
Calendoflavoside,3TMS,isomer #18	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)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	5206.1	Semi standard non polar	33892256
Calendoflavoside,3TMS,isomer #19	COC1=CC(C2=C(OC3OC(CO)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	5218.2	Semi standard non polar	33892256
Calendoflavoside,3TMS,isomer #2	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)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	5228.4	Semi standard non polar	33892256
Calendoflavoside,3TMS,isomer #20	COC1=CC(C2=C(OC3OC(CO)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	5213.0	Semi standard non polar	33892256
Calendoflavoside,3TMS,isomer #21	COC1=CC(C2=C(OC3OC(CO)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	5156.0	Semi standard non polar	33892256
Calendoflavoside,3TMS,isomer #22	COC1=CC(C2=C(OC3OC(CO)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	5189.1	Semi standard non polar	33892256
Calendoflavoside,3TMS,isomer #23	COC1=CC(C2=C(OC3OC(CO)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	5205.1	Semi standard non polar	33892256
Calendoflavoside,3TMS,isomer #24	COC1=CC(C2=C(OC3OC(CO)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	5148.0	Semi standard non polar	33892256
Calendoflavoside,3TMS,isomer #25	COC1=CC(C2=C(OC3OC(CO)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	5187.1	Semi standard non polar	33892256
Calendoflavoside,3TMS,isomer #26	COC1=CC(C2=C(OC3OC(CO)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	5186.9	Semi standard non polar	33892256
Calendoflavoside,3TMS,isomer #27	COC1=CC(C2=C(OC3OC(CO)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	5194.1	Semi standard non polar	33892256
Calendoflavoside,3TMS,isomer #28	COC1=CC(C2=C(OC3OC(CO)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	5186.9	Semi standard non polar	33892256
Calendoflavoside,3TMS,isomer #29	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)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	5175.7	Semi standard non polar	33892256
Calendoflavoside,3TMS,isomer #3	COC1=CC(C2=C(OC3OC(CO)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	5218.6	Semi standard non polar	33892256
Calendoflavoside,3TMS,isomer #30	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)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	5229.8	Semi standard non polar	33892256
Calendoflavoside,3TMS,isomer #31	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)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	5186.4	Semi standard non polar	33892256
Calendoflavoside,3TMS,isomer #32	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)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	5207.5	Semi standard non polar	33892256
Calendoflavoside,3TMS,isomer #33	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)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	5148.1	Semi standard non polar	33892256
Calendoflavoside,3TMS,isomer #34	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)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	5192.6	Semi standard non polar	33892256
Calendoflavoside,3TMS,isomer #35	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)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	5200.1	Semi standard non polar	33892256
Calendoflavoside,3TMS,isomer #36	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)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	5153.2	Semi standard non polar	33892256
Calendoflavoside,3TMS,isomer #37	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)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	5172.6	Semi standard non polar	33892256
Calendoflavoside,3TMS,isomer #38	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)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	5104.7	Semi standard non polar	33892256
Calendoflavoside,3TMS,isomer #39	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)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	5151.8	Semi standard non polar	33892256
Calendoflavoside,3TMS,isomer #4	COC1=CC(C2=C(OC3OC(CO)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	5209.8	Semi standard non polar	33892256
Calendoflavoside,3TMS,isomer #40	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)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	5249.3	Semi standard non polar	33892256
Calendoflavoside,3TMS,isomer #41	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)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	5242.8	Semi standard non polar	33892256
Calendoflavoside,3TMS,isomer #42	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)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	5190.8	Semi standard non polar	33892256
Calendoflavoside,3TMS,isomer #43	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)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	5224.0	Semi standard non polar	33892256
Calendoflavoside,3TMS,isomer #44	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)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	5187.6	Semi standard non polar	33892256
Calendoflavoside,3TMS,isomer #45	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)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	5134.7	Semi standard non polar	33892256
Calendoflavoside,3TMS,isomer #46	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)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	5171.1	Semi standard non polar	33892256
Calendoflavoside,3TMS,isomer #47	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)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	5169.8	Semi standard non polar	33892256
Calendoflavoside,3TMS,isomer #48	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)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	5174.4	Semi standard non polar	33892256
Calendoflavoside,3TMS,isomer #49	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)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	5168.8	Semi standard non polar	33892256
Calendoflavoside,3TMS,isomer #5	COC1=CC(C2=C(OC3OC(CO)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	5235.9	Semi standard non polar	33892256
Calendoflavoside,3TMS,isomer #50	COC1=CC(C2=C(OC3OC(CO)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	5148.4	Semi standard non polar	33892256
Calendoflavoside,3TMS,isomer #51	COC1=CC(C2=C(OC3OC(CO)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	5189.3	Semi standard non polar	33892256
Calendoflavoside,3TMS,isomer #52	COC1=CC(C2=C(OC3OC(CO)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	5187.9	Semi standard non polar	33892256
Calendoflavoside,3TMS,isomer #53	COC1=CC(C2=C(OC3OC(CO)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	5132.0	Semi standard non polar	33892256
Calendoflavoside,3TMS,isomer #54	COC1=CC(C2=C(OC3OC(CO)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	5169.5	Semi standard non polar	33892256
Calendoflavoside,3TMS,isomer #55	COC1=CC(C2=C(OC3OC(CO)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	5149.1	Semi standard non polar	33892256
Calendoflavoside,3TMS,isomer #56	COC1=CC(C2=C(OC3OC(CO)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	5147.3	Semi standard non polar	33892256
Calendoflavoside,3TMS,isomer #57	COC1=CC(C2=C(OC3OC(CO)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	5076.6	Semi standard non polar	33892256
Calendoflavoside,3TMS,isomer #58	COC1=CC(C2=C(OC3OC(CO)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	5119.8	Semi standard non polar	33892256
Calendoflavoside,3TMS,isomer #59	COC1=CC(C2=C(OC3OC(CO)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	5173.4	Semi standard non polar	33892256
Calendoflavoside,3TMS,isomer #6	COC1=CC(C2=C(OC3OC(CO)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	5175.4	Semi standard non polar	33892256
Calendoflavoside,3TMS,isomer #60	COC1=CC(C2=C(OC3OC(CO)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	5124.5	Semi standard non polar	33892256
Calendoflavoside,3TMS,isomer #61	COC1=CC(C2=C(OC3OC(CO)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	5153.0	Semi standard non polar	33892256
Calendoflavoside,3TMS,isomer #62	COC1=CC(C2=C(OC3OC(CO)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	5144.7	Semi standard non polar	33892256
Calendoflavoside,3TMS,isomer #63	COC1=CC(C2=C(OC3OC(CO)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	5146.5	Semi standard non polar	33892256
Calendoflavoside,3TMS,isomer #64	COC1=CC(C2=C(OC3OC(CO)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	5139.7	Semi standard non polar	33892256
Calendoflavoside,3TMS,isomer #65	COC1=CC(C2=C(OC3OC(CO)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	5137.2	Semi standard non polar	33892256
Calendoflavoside,3TMS,isomer #66	COC1=CC(C2=C(OC3OC(CO)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	5180.3	Semi standard non polar	33892256
Calendoflavoside,3TMS,isomer #67	COC1=CC(C2=C(OC3OC(CO)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	5126.0	Semi standard non polar	33892256
Calendoflavoside,3TMS,isomer #68	COC1=CC(C2=C(OC3OC(CO)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	5163.4	Semi standard non polar	33892256
Calendoflavoside,3TMS,isomer #69	COC1=CC(C2=C(OC3OC(CO)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	5138.3	Semi standard non polar	33892256
Calendoflavoside,3TMS,isomer #7	COC1=CC(C2=C(OC3OC(CO)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	5224.0	Semi standard non polar	33892256
Calendoflavoside,3TMS,isomer #70	COC1=CC(C2=C(OC3OC(CO)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	5069.6	Semi standard non polar	33892256
Calendoflavoside,3TMS,isomer #71	COC1=CC(C2=C(OC3OC(CO)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	5113.2	Semi standard non polar	33892256
Calendoflavoside,3TMS,isomer #72	COC1=CC(C2=C(OC3OC(CO)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	5142.2	Semi standard non polar	33892256
Calendoflavoside,3TMS,isomer #73	COC1=CC(C2=C(OC3OC(CO)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	5143.5	Semi standard non polar	33892256
Calendoflavoside,3TMS,isomer #74	COC1=CC(C2=C(OC3OC(CO)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	5133.4	Semi standard non polar	33892256
Calendoflavoside,3TMS,isomer #75	COC1=CC(C2=C(OC3OC(CO)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	5164.7	Semi standard non polar	33892256
Calendoflavoside,3TMS,isomer #76	COC1=CC(C2=C(OC3OC(CO)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	5172.5	Semi standard non polar	33892256
Calendoflavoside,3TMS,isomer #77	COC1=CC(C2=C(OC3OC(CO)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	5173.7	Semi standard non polar	33892256
Calendoflavoside,3TMS,isomer #78	COC1=CC(C2=C(OC3OC(CO)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	5127.0	Semi standard non polar	33892256
Calendoflavoside,3TMS,isomer #79	COC1=CC(C2=C(OC3OC(CO)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	5126.2	Semi standard non polar	33892256
Calendoflavoside,3TMS,isomer #8	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)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	5197.2	Semi standard non polar	33892256
Calendoflavoside,3TMS,isomer #80	COC1=CC(C2=C(OC3OC(CO)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	5153.8	Semi standard non polar	33892256
Calendoflavoside,3TMS,isomer #81	COC1=CC(C2=C(OC3OC(CO)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	5088.5	Semi standard non polar	33892256
Calendoflavoside,3TMS,isomer #82	COC1=CC(C2=C(OC3OC(CO)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	5168.1	Semi standard non polar	33892256
Calendoflavoside,3TMS,isomer #83	COC1=CC(C2=C(OC3OC(CO)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	5116.8	Semi standard non polar	33892256
Calendoflavoside,3TMS,isomer #84	COC1=CC(C2=C(OC3OC(CO)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	5140.8	Semi standard non polar	33892256
Calendoflavoside,3TMS,isomer #9	COC1=CC(C2=C(OC3OC(CO)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	5178.2	Semi standard non polar	33892256
Calendoflavoside,1TBDMS,isomer #1	COC1=CC(C2=C(OC3OC(CO)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	5673.8	Semi standard non polar	33892256
Calendoflavoside,1TBDMS,isomer #2	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5682.2	Semi standard non polar	33892256
Calendoflavoside,1TBDMS,isomer #3	COC1=CC(C2=C(OC3OC(CO)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	5712.4	Semi standard non polar	33892256
Calendoflavoside,1TBDMS,isomer #4	COC1=CC(C2=C(OC3OC(CO)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	5708.6	Semi standard non polar	33892256
Calendoflavoside,1TBDMS,isomer #5	COC1=CC(C2=C(OC3OC(CO)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	5715.3	Semi standard non polar	33892256
Calendoflavoside,1TBDMS,isomer #6	COC1=CC(C2=C(OC3OC(CO)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	5683.2	Semi standard non polar	33892256
Calendoflavoside,1TBDMS,isomer #7	COC1=CC(C2=C(OC3OC(CO)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	5690.0	Semi standard non polar	33892256
Calendoflavoside,1TBDMS,isomer #8	COC1=CC(C2=C(OC3OC(CO)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	5659.1	Semi standard non polar	33892256
Calendoflavoside,1TBDMS,isomer #9	COC1=CC(C2=C(OC3OC(CO)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	5685.9	Semi standard non polar	33892256
Calendoflavoside,2TBDMS,isomer #1	COC1=CC(C2=C(OC3OC(CO)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	5732.3	Semi standard non polar	33892256
Calendoflavoside,2TBDMS,isomer #10	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)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	5699.0	Semi standard non polar	33892256
Calendoflavoside,2TBDMS,isomer #11	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)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	5725.6	Semi standard non polar	33892256
Calendoflavoside,2TBDMS,isomer #12	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)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	5716.3	Semi standard non polar	33892256
Calendoflavoside,2TBDMS,isomer #13	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)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	5711.1	Semi standard non polar	33892256
Calendoflavoside,2TBDMS,isomer #14	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)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	5660.3	Semi standard non polar	33892256
Calendoflavoside,2TBDMS,isomer #15	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)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	5666.6	Semi standard non polar	33892256
Calendoflavoside,2TBDMS,isomer #16	COC1=CC(C2=C(OC3OC(CO)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	5714.0	Semi standard non polar	33892256
Calendoflavoside,2TBDMS,isomer #17	COC1=CC(C2=C(OC3OC(CO)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	5691.3	Semi standard non polar	33892256
Calendoflavoside,2TBDMS,isomer #18	COC1=CC(C2=C(OC3OC(CO)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	5700.0	Semi standard non polar	33892256
Calendoflavoside,2TBDMS,isomer #19	COC1=CC(C2=C(OC3OC(CO)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	5701.4	Semi standard non polar	33892256
Calendoflavoside,2TBDMS,isomer #2	COC1=CC(C2=C(OC3OC(CO)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	5708.5	Semi standard non polar	33892256
Calendoflavoside,2TBDMS,isomer #20	COC1=CC(C2=C(OC3OC(CO)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	5650.0	Semi standard non polar	33892256
Calendoflavoside,2TBDMS,isomer #21	COC1=CC(C2=C(OC3OC(CO)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	5652.9	Semi standard non polar	33892256
Calendoflavoside,2TBDMS,isomer #22	COC1=CC(C2=C(OC3OC(CO)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	5715.4	Semi standard non polar	33892256
Calendoflavoside,2TBDMS,isomer #23	COC1=CC(C2=C(OC3OC(CO)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	5691.7	Semi standard non polar	33892256
Calendoflavoside,2TBDMS,isomer #24	COC1=CC(C2=C(OC3OC(CO)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	5697.0	Semi standard non polar	33892256
Calendoflavoside,2TBDMS,isomer #25	COC1=CC(C2=C(OC3OC(CO)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	5645.8	Semi standard non polar	33892256
Calendoflavoside,2TBDMS,isomer #26	COC1=CC(C2=C(OC3OC(CO)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	5653.9	Semi standard non polar	33892256
Calendoflavoside,2TBDMS,isomer #27	COC1=CC(C2=C(OC3OC(CO)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	5715.8	Semi standard non polar	33892256
Calendoflavoside,2TBDMS,isomer #28	COC1=CC(C2=C(OC3OC(CO)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	5692.7	Semi standard non polar	33892256
Calendoflavoside,2TBDMS,isomer #29	COC1=CC(C2=C(OC3OC(CO)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	5672.6	Semi standard non polar	33892256
Calendoflavoside,2TBDMS,isomer #3	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)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	5716.6	Semi standard non polar	33892256
Calendoflavoside,2TBDMS,isomer #30	COC1=CC(C2=C(OC3OC(CO)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	5666.4	Semi standard non polar	33892256
Calendoflavoside,2TBDMS,isomer #31	COC1=CC(C2=C(OC3OC(CO)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	5665.2	Semi standard non polar	33892256
Calendoflavoside,2TBDMS,isomer #32	COC1=CC(C2=C(OC3OC(CO)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	5638.6	Semi standard non polar	33892256
Calendoflavoside,2TBDMS,isomer #33	COC1=CC(C2=C(OC3OC(CO)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	5648.9	Semi standard non polar	33892256
Calendoflavoside,2TBDMS,isomer #34	COC1=CC(C2=C(OC3OC(CO)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	5673.0	Semi standard non polar	33892256
Calendoflavoside,2TBDMS,isomer #35	COC1=CC(C2=C(OC3OC(CO)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	5650.2	Semi standard non polar	33892256
Calendoflavoside,2TBDMS,isomer #36	COC1=CC(C2=C(OC3OC(CO)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	5706.8	Semi standard non polar	33892256
Calendoflavoside,2TBDMS,isomer #4	COC1=CC(C2=C(OC3OC(CO)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	5711.0	Semi standard non polar	33892256
Calendoflavoside,2TBDMS,isomer #5	COC1=CC(C2=C(OC3OC(CO)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	5711.3	Semi standard non polar	33892256
Calendoflavoside,2TBDMS,isomer #6	COC1=CC(C2=C(OC3OC(CO)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	5722.0	Semi standard non polar	33892256
Calendoflavoside,2TBDMS,isomer #7	COC1=CC(C2=C(OC3OC(CO)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	5666.6	Semi standard non polar	33892256
Calendoflavoside,2TBDMS,isomer #8	COC1=CC(C2=C(OC3OC(CO)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	5680.7	Semi standard non polar	33892256
Calendoflavoside,2TBDMS,isomer #9	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)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	5723.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Calendoflavoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ab9-9310164000-9f88c28087018c4efd81	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Calendoflavoside GC-MS (1 TMS) - 70eV, Positive	splash10-05ir-9310018000-09df252a251445cff570	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Calendoflavoside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Calendoflavoside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Calendoflavoside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Calendoflavoside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Calendoflavoside GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Calendoflavoside GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Calendoflavoside GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Calendoflavoside GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Calendoflavoside GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Calendoflavoside GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Calendoflavoside GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Calendoflavoside GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Calendoflavoside GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Calendoflavoside GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Calendoflavoside GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Calendoflavoside GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Calendoflavoside GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Calendoflavoside GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Calendoflavoside GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Calendoflavoside GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Calendoflavoside GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Calendoflavoside GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Calendoflavoside GC-MS (TMS_2_15) - 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 - Calendoflavoside 10V, Positive-QTOF	splash10-016r-0209805000-06a4e77189412e593409	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Calendoflavoside 20V, Positive-QTOF	splash10-014i-0129400000-9cfaba3371b5a52fa7d7	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Calendoflavoside 40V, Positive-QTOF	splash10-0i00-1729100000-e700bc9e1d7a1c735fb4	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Calendoflavoside 10V, Negative-QTOF	splash10-0600-4519728000-8b0ab5b4e365d536969f	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Calendoflavoside 20V, Negative-QTOF	splash10-07vj-2948502000-d67e97d88686f93821d5	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Calendoflavoside 40V, Negative-QTOF	splash10-014j-9757000000-90ec41ab816e66af19e6	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Calendoflavoside 10V, Negative-QTOF	splash10-00di-0000009000-81355b29d595c6990601	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Calendoflavoside 20V, Negative-QTOF	splash10-00di-0005009000-b8d264ba70612fbc0c16	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Calendoflavoside 40V, Negative-QTOF	splash10-03di-0019001000-5511b86948301d8679b0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Calendoflavoside 10V, Positive-QTOF	splash10-014i-0009002000-6a774b7dfd6c69ef8e29	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Calendoflavoside 20V, Positive-QTOF	splash10-00or-0009009000-25d09e0d73557eefc90b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Calendoflavoside 40V, Positive-QTOF	splash10-014i-0009000000-235a2c69093cac80b556	2021-09-23	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

FDB016878

KNApSAcK ID

C00005547

Chemspider ID

57486831

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13915237

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1863311

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 Calendoflavoside (HMDB0037745)

MOL for HMDB0037745 (Calendoflavoside)

3D MOL for HMDB0037745 (Calendoflavoside)

3D SDF for HMDB0037745 (Calendoflavoside)

3D-SDF for HMDB0037745 (Calendoflavoside)

PDB for HMDB0037745 (Calendoflavoside)

3D PDB for HMDB0037745 (Calendoflavoside)

SMILES for HMDB0037745 (Calendoflavoside)

INCHI for HMDB0037745 (Calendoflavoside)

Structure for HMDB0037745 (Calendoflavoside)

3D Structure for HMDB0037745 (Calendoflavoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra