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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:31:03 UTC

Update Date

2022-03-07 02:52:12 UTC

HMDB ID

HMDB0029544

Secondary Accession Numbers

HMDB29544

Metabolite Identification

Common Name

Miscanthoside

Description

Miscanthoside belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. Miscanthoside is found, on average, in the highest concentration within peppermints (Mentha X piperita). Miscanthoside has also been detected, but not quantified in, several different foods, such as green tea, red tea, pomes, black tea, and teas (Camellia sinensis). This could make miscanthoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Miscanthoside.

Structure

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

  Mrv0541 02241216032D          

 32 35  0  0  0  0            999 V2000
    1.4278    1.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4278    1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1428    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1428   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4278   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012   -1.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2863   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5713   -1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5713   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2863   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006    1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006    1.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1440   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8576   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5726   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2875   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291    1.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1440    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8576    1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5726    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2875    1.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8576    1.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 28  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 30  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 32  1  0  0  0  0
 30 31  1  0  0  0  0
M  END

HMDB0029544
     RDKit          3D
Miscanthoside
 54 57  0  0  0  0  0  0  0  0999 V2000
    2.7456   -0.4435    3.5554 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6837   -0.3936    2.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8774   -0.5845    1.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9224    0.6116    0.5334 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1359    0.5748   -0.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3022    1.4772   -1.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4162    1.4629   -2.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4362    0.5305   -1.9903 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5503    0.5486   -2.8358 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2783   -0.3722   -0.9657 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2477   -1.3238   -0.7288 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1395   -0.3453   -0.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7493    0.7387   -0.1866 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5243    0.4368    0.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3387    0.6831   -0.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8939    0.3723    0.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0310    0.6486   -0.3980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3558    0.4490   -0.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9191   -0.4465   -0.9784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2730   -0.3033   -1.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8433   -1.6818   -1.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2216   -1.5398   -1.6498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9932    0.1389    0.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9036   -0.8711    1.0647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4656    1.4569    0.6367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3910    2.4841    0.4900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1662    1.7337   -0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3596    2.2635   -1.3059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9716   -0.1872    1.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2251   -0.4536    2.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1395   -1.0239    3.4999 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4161   -0.1389    1.6500 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7907   -1.5459    0.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7988   -0.5055    2.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9637    1.5010    1.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4972    2.2049   -1.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5237    2.1856   -2.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2892   -0.1226   -2.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0936   -1.4577   -1.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0680   -1.0877    0.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3665    1.1255   -1.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4662   -0.0018    0.9312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4794    0.3364   -2.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3417   -2.0719   -2.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6296   -2.3357   -0.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4146   -0.8040   -2.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0821    0.2082   -0.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5984   -0.8142    1.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2638    1.3448    1.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1801    3.1596    1.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6104    2.4759    0.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6116    2.0853   -1.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9020   -0.4539    2.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8482   -1.2879    4.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
  4 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 16 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 32  2  1  0
 12  5  1  0
 32 14  1  0
 27 18  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  6 36  1  0
  7 37  1  0
  9 38  1  0
 11 39  1  0
 12 40  1  0
 15 41  1  0
 18 42  1  0
 20 43  1  0
 21 44  1  0
 21 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  0
 25 49  1  0
 26 50  1  0
 27 51  1  0
 28 52  1  0
 29 53  1  0
 31 54  1  0
M  END

  Mrv0541 02241216032D          

 32 35  0  0  0  0            999 V2000
    1.4278    1.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4278    1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1428    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1428   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4278   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012   -1.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2863   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5713   -1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5713   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2863   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006    1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006    1.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1440   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8576   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5726   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2875   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291    1.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1440    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8576    1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5726    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2875    1.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8576    1.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 28  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 30  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 32  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029544

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2=CC3=C(C(=O)CC(O3)C3=CC=C(O)C(O)=C3)C(O)=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H22O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-5,14,16,18-25,27-29H,6-7H2

> <INCHI_KEY>
RAFHNDRXYHOLSH-UHFFFAOYSA-N

> <FORMULA>
C21H22O11

> <MOLECULAR_WEIGHT>
450.3928

> <EXACT_MASS>
450.116211546

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
43.611005306638084

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3,4-dihydroxyphenyl)-5-hydroxy-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
0.00

> <JCHEM_LOGP>
0.2634746353333332

> <ALOGPS_LOGS>
-2.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.928532156736381

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.119918476885248

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923437586574

> <JCHEM_POLAR_SURFACE_AREA>
186.37

> <JCHEM_REFRACTIVITY>
105.41509999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.77e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3,4-dihydroxyphenyl)-5-hydroxy-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzopyran-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029544
     RDKit          3D
Miscanthoside
 54 57  0  0  0  0  0  0  0  0999 V2000
    2.7456   -0.4435    3.5554 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6837   -0.3936    2.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8774   -0.5845    1.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9224    0.6116    0.5334 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1359    0.5748   -0.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3022    1.4772   -1.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4162    1.4629   -2.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4362    0.5305   -1.9903 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5503    0.5486   -2.8358 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2783   -0.3722   -0.9657 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2477   -1.3238   -0.7288 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1395   -0.3453   -0.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7493    0.7387   -0.1866 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5243    0.4368    0.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3387    0.6831   -0.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8939    0.3723    0.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0310    0.6486   -0.3980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3558    0.4490   -0.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9191   -0.4465   -0.9784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2730   -0.3033   -1.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8433   -1.6818   -1.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2216   -1.5398   -1.6498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9932    0.1389    0.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9036   -0.8711    1.0647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4656    1.4569    0.6367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3910    2.4841    0.4900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1662    1.7337   -0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3596    2.2635   -1.3059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9716   -0.1872    1.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2251   -0.4536    2.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1395   -1.0239    3.4999 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4161   -0.1389    1.6500 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7907   -1.5459    0.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7988   -0.5055    2.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9637    1.5010    1.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4972    2.2049   -1.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5237    2.1856   -2.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2892   -0.1226   -2.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0936   -1.4577   -1.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0680   -1.0877    0.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3665    1.1255   -1.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4662   -0.0018    0.9312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4794    0.3364   -2.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3417   -2.0719   -2.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6296   -2.3357   -0.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4146   -0.8040   -2.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0821    0.2082   -0.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5984   -0.8142    1.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2638    1.3448    1.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1801    3.1596    1.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6104    2.4759    0.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6116    2.0853   -1.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9020   -0.4539    2.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8482   -1.2879    4.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
  4 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 16 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 32  2  1  0
 12  5  1  0
 32 14  1  0
 27 18  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  6 36  1  0
  7 37  1  0
  9 38  1  0
 11 39  1  0
 12 40  1  0
 15 41  1  0
 18 42  1  0
 20 43  1  0
 21 44  1  0
 21 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  0
 25 49  1  0
 26 50  1  0
 27 51  1  0
 28 52  1  0
 29 53  1  0
 31 54  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       2.665   3.465   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.665   1.925   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.000   1.155   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.000  -0.385   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.665  -1.155   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       9.336  -3.465   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       8.001  -2.695   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.666  -3.465   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.334  -2.695   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.334  -1.155   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.666  -0.385   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.001  -1.155   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       9.336  -0.385   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.334   1.155   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -0.385   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.001  -1.155   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.333  -0.385   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.333   1.155   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.001   1.925   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.001   3.465   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -2.668  -1.155   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -4.002  -0.385   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -5.334  -1.155   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -6.669  -0.385   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -8.003  -1.155   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -9.336  -0.385   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -2.668   1.925   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -4.002   1.155   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.334   1.925   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.669   1.155   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -8.003   1.925   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -5.334   3.465   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   14                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4   15                                                       
CONECT    6    7                                                            
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    4    9   11                                                  
CONECT   11   10   12                                                       
CONECT   12    7   11   13                                                  
CONECT   13   12                                                            
CONECT   14    2   15   19                                                  
CONECT   15    5   14   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   21                                                  
CONECT   18   17   19                                                       
CONECT   19   14   18   20                                                  
CONECT   20   19                                                            
CONECT   21   17   22                                                       
CONECT   22   21   23   28                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   30                                                  
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   28                                                            
CONECT   28   22   27   29                                                  
CONECT   29   28   30   32                                                  
CONECT   30   24   29   31                                                  
CONECT   31   30                                                            
CONECT   32   29                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    HMDB0029544
HETATM    1  O1  UNL     1       2.746  -0.443   3.555  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.684  -0.394   2.330  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.877  -0.585   1.461  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.922   0.612   0.533  1.00  0.00           C  
HETATM    5  C4  UNL     1       5.136   0.575  -0.327  1.00  0.00           C  
HETATM    6  C5  UNL     1       5.302   1.477  -1.358  1.00  0.00           C  
HETATM    7  C6  UNL     1       6.416   1.463  -2.170  1.00  0.00           C  
HETATM    8  C7  UNL     1       7.436   0.530  -1.990  1.00  0.00           C  
HETATM    9  O2  UNL     1       8.550   0.549  -2.836  1.00  0.00           O  
HETATM   10  C8  UNL     1       7.278  -0.372  -0.966  1.00  0.00           C  
HETATM   11  O3  UNL     1       8.248  -1.324  -0.729  1.00  0.00           O  
HETATM   12  C9  UNL     1       6.140  -0.345  -0.147  1.00  0.00           C  
HETATM   13  O4  UNL     1       2.749   0.739  -0.187  1.00  0.00           O  
HETATM   14  C10 UNL     1       1.524   0.437   0.379  1.00  0.00           C  
HETATM   15  C11 UNL     1       0.339   0.683  -0.271  1.00  0.00           C  
HETATM   16  C12 UNL     1      -0.894   0.372   0.314  1.00  0.00           C  
HETATM   17  O5  UNL     1      -2.031   0.649  -0.398  1.00  0.00           O  
HETATM   18  C13 UNL     1      -3.356   0.449  -0.067  1.00  0.00           C  
HETATM   19  O6  UNL     1      -3.919  -0.446  -0.978  1.00  0.00           O  
HETATM   20  C14 UNL     1      -5.273  -0.303  -1.133  1.00  0.00           C  
HETATM   21  C15 UNL     1      -5.843  -1.682  -1.491  1.00  0.00           C  
HETATM   22  O7  UNL     1      -7.222  -1.540  -1.650  1.00  0.00           O  
HETATM   23  C16 UNL     1      -5.993   0.139   0.115  1.00  0.00           C  
HETATM   24  O8  UNL     1      -5.904  -0.871   1.065  1.00  0.00           O  
HETATM   25  C17 UNL     1      -5.466   1.457   0.637  1.00  0.00           C  
HETATM   26  O9  UNL     1      -6.391   2.484   0.490  1.00  0.00           O  
HETATM   27  C18 UNL     1      -4.166   1.734  -0.055  1.00  0.00           C  
HETATM   28  O10 UNL     1      -4.360   2.263  -1.306  1.00  0.00           O  
HETATM   29  C19 UNL     1      -0.972  -0.187   1.551  1.00  0.00           C  
HETATM   30  C20 UNL     1       0.225  -0.454   2.246  1.00  0.00           C  
HETATM   31  O11 UNL     1       0.140  -1.024   3.500  1.00  0.00           O  
HETATM   32  C21 UNL     1       1.416  -0.139   1.650  1.00  0.00           C  
HETATM   33  H1  UNL     1       3.791  -1.546   0.947  1.00  0.00           H  
HETATM   34  H2  UNL     1       4.799  -0.506   2.111  1.00  0.00           H  
HETATM   35  H3  UNL     1       3.964   1.501   1.233  1.00  0.00           H  
HETATM   36  H4  UNL     1       4.497   2.205  -1.491  1.00  0.00           H  
HETATM   37  H5  UNL     1       6.524   2.186  -2.977  1.00  0.00           H  
HETATM   38  H6  UNL     1       9.289  -0.123  -2.710  1.00  0.00           H  
HETATM   39  H7  UNL     1       9.094  -1.458  -1.222  1.00  0.00           H  
HETATM   40  H8  UNL     1       6.068  -1.088   0.650  1.00  0.00           H  
HETATM   41  H9  UNL     1       0.366   1.126  -1.253  1.00  0.00           H  
HETATM   42  H10 UNL     1      -3.466  -0.002   0.931  1.00  0.00           H  
HETATM   43  H11 UNL     1      -5.479   0.336  -2.010  1.00  0.00           H  
HETATM   44  H12 UNL     1      -5.342  -2.072  -2.391  1.00  0.00           H  
HETATM   45  H13 UNL     1      -5.630  -2.336  -0.625  1.00  0.00           H  
HETATM   46  H14 UNL     1      -7.415  -0.804  -2.284  1.00  0.00           H  
HETATM   47  H15 UNL     1      -7.082   0.208  -0.165  1.00  0.00           H  
HETATM   48  H16 UNL     1      -6.598  -0.814   1.767  1.00  0.00           H  
HETATM   49  H17 UNL     1      -5.264   1.345   1.720  1.00  0.00           H  
HETATM   50  H18 UNL     1      -6.180   3.160   1.202  1.00  0.00           H  
HETATM   51  H19 UNL     1      -3.610   2.476   0.551  1.00  0.00           H  
HETATM   52  H20 UNL     1      -3.612   2.085  -1.928  1.00  0.00           H  
HETATM   53  H21 UNL     1      -1.902  -0.454   2.064  1.00  0.00           H  
HETATM   54  H22 UNL     1       0.848  -1.288   4.113  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   32
CONECT    3    4   33   34
CONECT    4    5   13   35
CONECT    5    6    6   12
CONECT    6    7   36
CONECT    7    8    8   37
CONECT    8    9   10
CONECT    9   38
CONECT   10   11   12   12
CONECT   11   39
CONECT   12   40
CONECT   13   14
CONECT   14   15   15   32
CONECT   15   16   41
CONECT   16   17   29   29
CONECT   17   18
CONECT   18   19   27   42
CONECT   19   20
CONECT   20   21   23   43
CONECT   21   22   44   45
CONECT   22   46
CONECT   23   24   25   47
CONECT   24   48
CONECT   25   26   27   49
CONECT   26   50
CONECT   27   28   51
CONECT   28   52
CONECT   29   30   53
CONECT   30   31   32   32
CONECT   31   54
END

HMDB0029544
     RDKit          3D
Miscanthoside
 54 57  0  0  0  0  0  0  0  0999 V2000
    2.7456   -0.4435    3.5554 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6837   -0.3936    2.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8774   -0.5845    1.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9224    0.6116    0.5334 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1359    0.5748   -0.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3022    1.4772   -1.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4162    1.4629   -2.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4362    0.5305   -1.9903 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5503    0.5486   -2.8358 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2783   -0.3722   -0.9657 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2477   -1.3238   -0.7288 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1395   -0.3453   -0.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7493    0.7387   -0.1866 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5243    0.4368    0.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3387    0.6831   -0.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8939    0.3723    0.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0310    0.6486   -0.3980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3558    0.4490   -0.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9191   -0.4465   -0.9784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2730   -0.3033   -1.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8433   -1.6818   -1.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2216   -1.5398   -1.6498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9932    0.1389    0.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9036   -0.8711    1.0647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4656    1.4569    0.6367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3910    2.4841    0.4900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1662    1.7337   -0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3596    2.2635   -1.3059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9716   -0.1872    1.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2251   -0.4536    2.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1395   -1.0239    3.4999 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4161   -0.1389    1.6500 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7907   -1.5459    0.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7988   -0.5055    2.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9637    1.5010    1.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4972    2.2049   -1.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5237    2.1856   -2.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2892   -0.1226   -2.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0936   -1.4577   -1.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0680   -1.0877    0.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3665    1.1255   -1.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4662   -0.0018    0.9312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4794    0.3364   -2.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3417   -2.0719   -2.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6296   -2.3357   -0.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4146   -0.8040   -2.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0821    0.2082   -0.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5984   -0.8142    1.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2638    1.3448    1.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1801    3.1596    1.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6104    2.4759    0.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6116    2.0853   -1.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9020   -0.4539    2.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8482   -1.2879    4.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
  4 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 16 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 32  2  1  0
 12  5  1  0
 32 14  1  0
 27 18  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  6 36  1  0
  7 37  1  0
  9 38  1  0
 11 39  1  0
 12 40  1  0
 15 41  1  0
 18 42  1  0
 20 43  1  0
 21 44  1  0
 21 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  0
 25 49  1  0
 26 50  1  0
 27 51  1  0
 28 52  1  0
 29 53  1  0
 31 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Eriodictyol 7-O-glucoside	HMDB
Eriodictyol-7-O-glucoside	HMDB
Pyracanthoside	HMDB

Chemical Formula

C₂₁H₂₂O₁₁

Average Molecular Weight

450.3928

Monoisotopic Molecular Weight

450.116211546

IUPAC Name

2-(3,4-dihydroxyphenyl)-5-hydroxy-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one

Traditional Name

2-(3,4-dihydroxyphenyl)-5-hydroxy-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzopyran-4-one

CAS Registry Number

38965-51-4

SMILES

OCC1OC(OC2=CC3=C(C(=O)CC(O3)C3=CC=C(O)C(O)=C3)C(O)=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C21H22O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-5,14,16,18-25,27-29H,6-7H2

InChI Key

RAFHNDRXYHOLSH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Benzoic acid esters

Alternative Parents

Substituents

Benzoate ester
Benzoyl
Dicarboxylic acid or derivatives
Cyclitol or derivatives
Tertiary alcohol
Secondary alcohol
Carboxylic acid ester
Polyol
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0029544)
Cytoplasm (HMDB: HMDB0029544)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029544)

Source

Endogenous

Endogenous (HMDB: HMDB0029544)

Plant

Plant (HMDB: HMDB0029544)

Exogenous

Food

Food (HMDB: HMDB0029544)

Pomes (FooDB: FOOD00856)

Exogenous (HMDB: HMDB0029544)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	215 - 216 °C	Not Available
Boiling Point	841.00 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	4424 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	0.220 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.77 g/L	ALOGPS
logP	0	ALOGPS
logP	0.26	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	9.12	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	186.37 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	105.42 m³·mol⁻¹	ChemAxon
Polarizability	43.61 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	207.107	31661259
DarkChem	[M-H]-	199.325	31661259
DeepCCS	[M+H]+	202.466	30932474
DeepCCS	[M-H]-	200.071	30932474
DeepCCS	[M-2H]-	232.954	30932474
DeepCCS	[M+Na]+	209.072	30932474
AllCCS	[M+H]+	204.0	32859911
AllCCS	[M+H-H2O]+	201.7	32859911
AllCCS	[M+NH4]+	206.2	32859911
AllCCS	[M+Na]+	206.8	32859911
AllCCS	[M-H]-	199.9	32859911
AllCCS	[M+Na-2H]-	200.5	32859911
AllCCS	[M+HCOO]-	201.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Miscanthoside	OCC1OC(OC2=CC3=C(C(=O)CC(O3)C3=CC=C(O)C(O)=C3)C(O)=C2)C(O)C(O)C1O	4702.0	Standard polar	33892256
Miscanthoside	OCC1OC(OC2=CC3=C(C(=O)CC(O3)C3=CC=C(O)C(O)=C3)C(O)=C2)C(O)C(O)C1O	4298.4	Standard non polar	33892256
Miscanthoside	OCC1OC(OC2=CC3=C(C(=O)CC(O3)C3=CC=C(O)C(O)=C3)C(O)=C2)C(O)C(O)C1O	4275.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Miscanthoside,1TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O)C(O)=C4)OC3=C2)C(O)C(O)C1O	4290.6	Semi standard non polar	33892256
Miscanthoside,1TMS,isomer #2	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4O)C=C3O2)C=C1O	4325.6	Semi standard non polar	33892256
Miscanthoside,1TMS,isomer #3	C[Si](C)(C)OC1=CC(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4O)C=C3O2)=CC=C1O	4296.4	Semi standard non polar	33892256
Miscanthoside,1TMS,isomer #4	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O)C2O)=CC2=C1C(=O)CC(C1=CC=C(O)C(O)=C1)O2	4304.8	Semi standard non polar	33892256
Miscanthoside,1TMS,isomer #5	C[Si](C)(C)OC1C(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O)C(O)=C4)OC3=C2)OC(CO)C(O)C1O	4287.7	Semi standard non polar	33892256
Miscanthoside,1TMS,isomer #6	C[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O)C(O)=C4)OC3=C2)C1O	4287.1	Semi standard non polar	33892256
Miscanthoside,1TMS,isomer #7	C[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O)C(O)=C4)OC3=C2)C(O)C1O	4279.8	Semi standard non polar	33892256
Miscanthoside,2TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC3=C(C(=O)CC(C4=CC=C(O)C(O)=C4)O3)C(O[Si](C)(C)C)=C2)C(O)C(O)C1O	4235.3	Semi standard non polar	33892256
Miscanthoside,2TMS,isomer #10	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1O	4160.5	Semi standard non polar	33892256
Miscanthoside,2TMS,isomer #11	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4O)C=C3O2)C=C1O[Si](C)(C)C	4195.8	Semi standard non polar	33892256
Miscanthoside,2TMS,isomer #12	C[Si](C)(C)OC1=CC(C2CC(=O)C3=C(C=C(OC4OC(CO)C(O)C(O)C4O)C=C3O[Si](C)(C)C)O2)=CC=C1O	4192.2	Semi standard non polar	33892256
Miscanthoside,2TMS,isomer #13	C[Si](C)(C)OC1=CC(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)=CC=C1O	4144.9	Semi standard non polar	33892256
Miscanthoside,2TMS,isomer #14	C[Si](C)(C)OC1=CC(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)=CC=C1O	4148.6	Semi standard non polar	33892256
Miscanthoside,2TMS,isomer #15	C[Si](C)(C)OC1=CC(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)=CC=C1O	4134.4	Semi standard non polar	33892256
Miscanthoside,2TMS,isomer #16	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC2=C1C(=O)CC(C1=CC=C(O)C(O)=C1)O2	4201.6	Semi standard non polar	33892256
Miscanthoside,2TMS,isomer #17	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC2=C1C(=O)CC(C1=CC=C(O)C(O)=C1)O2	4192.3	Semi standard non polar	33892256
Miscanthoside,2TMS,isomer #18	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC2=C1C(=O)CC(C1=CC=C(O)C(O)=C1)O2	4210.1	Semi standard non polar	33892256
Miscanthoside,2TMS,isomer #19	C[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O)C(O)=C4)OC3=C2)C(O[Si](C)(C)C)C1O	4156.9	Semi standard non polar	33892256
Miscanthoside,2TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O[Si](C)(C)C)C(O)=C4)OC3=C2)C(O)C(O)C1O	4212.1	Semi standard non polar	33892256
Miscanthoside,2TMS,isomer #20	C[Si](C)(C)OC1C(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O)C(O)=C4)OC3=C2)OC(CO)C(O)C1O[Si](C)(C)C	4170.2	Semi standard non polar	33892256
Miscanthoside,2TMS,isomer #21	C[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O)C(O)=C4)OC3=C2)C(O)C1O[Si](C)(C)C	4159.6	Semi standard non polar	33892256
Miscanthoside,2TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O)C(O[Si](C)(C)C)=C4)OC3=C2)C(O)C(O)C1O	4187.3	Semi standard non polar	33892256
Miscanthoside,2TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O)C(O)=C4)OC3=C2)C(O[Si](C)(C)C)C(O)C1O	4194.8	Semi standard non polar	33892256
Miscanthoside,2TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O)C(O)=C4)OC3=C2)C(O)C(O[Si](C)(C)C)C1O	4181.7	Semi standard non polar	33892256
Miscanthoside,2TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O)C(O)=C4)OC3=C2)C(O)C(O)C1O[Si](C)(C)C	4176.3	Semi standard non polar	33892256
Miscanthoside,2TMS,isomer #7	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO)C(O)C(O)C4O)C=C3O[Si](C)(C)C)O2)C=C1O	4221.3	Semi standard non polar	33892256
Miscanthoside,2TMS,isomer #8	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C1O	4167.9	Semi standard non polar	33892256
Miscanthoside,2TMS,isomer #9	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1O	4174.4	Semi standard non polar	33892256
Miscanthoside,3TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC3=C(C(=O)CC(C4=CC=C(O[Si](C)(C)C)C(O)=C4)O3)C(O[Si](C)(C)C)=C2)C(O)C(O)C1O	4105.7	Semi standard non polar	33892256
Miscanthoside,3TMS,isomer #10	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O)C(O[Si](C)(C)C)=C4)OC3=C2)C(O[Si](C)(C)C)C(O)C1O	4055.4	Semi standard non polar	33892256
Miscanthoside,3TMS,isomer #11	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O)C(O[Si](C)(C)C)=C4)OC3=C2)C(O)C(O[Si](C)(C)C)C1O	4059.7	Semi standard non polar	33892256
Miscanthoside,3TMS,isomer #12	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O)C(O[Si](C)(C)C)=C4)OC3=C2)C(O)C(O)C1O[Si](C)(C)C	4059.4	Semi standard non polar	33892256
Miscanthoside,3TMS,isomer #13	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O)C(O)=C4)OC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4106.8	Semi standard non polar	33892256
Miscanthoside,3TMS,isomer #14	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O)C(O)=C4)OC3=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4134.7	Semi standard non polar	33892256
Miscanthoside,3TMS,isomer #15	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O)C(O)=C4)OC3=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4101.0	Semi standard non polar	33892256
Miscanthoside,3TMS,isomer #16	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=C3O[Si](C)(C)C)O2)C=C1O	4094.8	Semi standard non polar	33892256
Miscanthoside,3TMS,isomer #17	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=C3O[Si](C)(C)C)O2)C=C1O	4080.5	Semi standard non polar	33892256
Miscanthoside,3TMS,isomer #18	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1O	4071.0	Semi standard non polar	33892256
Miscanthoside,3TMS,isomer #19	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO)C(O)C(O)C4O)C=C3O[Si](C)(C)C)O2)C=C1O[Si](C)(C)C	4119.7	Semi standard non polar	33892256
Miscanthoside,3TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC3=C(C(=O)CC(C4=CC=C(O)C(O[Si](C)(C)C)=C4)O3)C(O[Si](C)(C)C)=C2)C(O)C(O)C1O	4085.6	Semi standard non polar	33892256
Miscanthoside,3TMS,isomer #20	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1O	4042.8	Semi standard non polar	33892256
Miscanthoside,3TMS,isomer #21	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1O	4047.2	Semi standard non polar	33892256
Miscanthoside,3TMS,isomer #22	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C1O[Si](C)(C)C	4083.2	Semi standard non polar	33892256
Miscanthoside,3TMS,isomer #23	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1O	4058.3	Semi standard non polar	33892256
Miscanthoside,3TMS,isomer #24	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1O[Si](C)(C)C	4072.5	Semi standard non polar	33892256
Miscanthoside,3TMS,isomer #25	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1O[Si](C)(C)C	4068.5	Semi standard non polar	33892256
Miscanthoside,3TMS,isomer #26	C[Si](C)(C)OC1=CC(C2CC(=O)C3=C(C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=C3O[Si](C)(C)C)O2)=CC=C1O	4074.6	Semi standard non polar	33892256
Miscanthoside,3TMS,isomer #27	C[Si](C)(C)OC1=CC(C2CC(=O)C3=C(C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=C3O[Si](C)(C)C)O2)=CC=C1O	4058.4	Semi standard non polar	33892256
Miscanthoside,3TMS,isomer #28	C[Si](C)(C)OC1=CC(C2CC(=O)C3=C(C=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)=CC=C1O	4046.9	Semi standard non polar	33892256
Miscanthoside,3TMS,isomer #29	C[Si](C)(C)OC1=CC(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)=CC=C1O	4028.8	Semi standard non polar	33892256
Miscanthoside,3TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC3=C(C(=O)CC(C4=CC=C(O)C(O)=C4)O3)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O)C1O	4123.1	Semi standard non polar	33892256
Miscanthoside,3TMS,isomer #30	C[Si](C)(C)OC1=CC(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)=CC=C1O	4031.9	Semi standard non polar	33892256
Miscanthoside,3TMS,isomer #31	C[Si](C)(C)OC1=CC(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)=CC=C1O	4046.8	Semi standard non polar	33892256
Miscanthoside,3TMS,isomer #32	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC2=C1C(=O)CC(C1=CC=C(O)C(O)=C1)O2	4104.9	Semi standard non polar	33892256
Miscanthoside,3TMS,isomer #33	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC2=C1C(=O)CC(C1=CC=C(O)C(O)=C1)O2	4116.8	Semi standard non polar	33892256
Miscanthoside,3TMS,isomer #34	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC2=C1C(=O)CC(C1=CC=C(O)C(O)=C1)O2	4119.5	Semi standard non polar	33892256
Miscanthoside,3TMS,isomer #35	C[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O)C(O)=C4)OC3=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4098.2	Semi standard non polar	33892256
Miscanthoside,3TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC3=C(C(=O)CC(C4=CC=C(O)C(O)=C4)O3)C(O[Si](C)(C)C)=C2)C(O)C(O[Si](C)(C)C)C1O	4093.6	Semi standard non polar	33892256
Miscanthoside,3TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC3=C(C(=O)CC(C4=CC=C(O)C(O)=C4)O3)C(O[Si](C)(C)C)=C2)C(O)C(O)C1O[Si](C)(C)C	4110.5	Semi standard non polar	33892256
Miscanthoside,3TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)OC3=C2)C(O)C(O)C1O	4087.9	Semi standard non polar	33892256
Miscanthoside,3TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O[Si](C)(C)C)C(O)=C4)OC3=C2)C(O[Si](C)(C)C)C(O)C1O	4068.7	Semi standard non polar	33892256
Miscanthoside,3TMS,isomer #8	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O[Si](C)(C)C)C(O)=C4)OC3=C2)C(O)C(O[Si](C)(C)C)C1O	4075.5	Semi standard non polar	33892256
Miscanthoside,3TMS,isomer #9	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O[Si](C)(C)C)C(O)=C4)OC3=C2)C(O)C(O)C1O[Si](C)(C)C	4071.3	Semi standard non polar	33892256
Miscanthoside,4TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC3=C(C(=O)CC(C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)O3)C(O[Si](C)(C)C)=C2)C(O)C(O)C1O	4016.4	Semi standard non polar	33892256
Miscanthoside,4TMS,isomer #10	C[Si](C)(C)OCC1OC(OC2=CC3=C(C(=O)CC(C4=CC=C(O)C(O)=C4)O3)C(O[Si](C)(C)C)=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4017.6	Semi standard non polar	33892256
Miscanthoside,4TMS,isomer #11	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)OC3=C2)C(O[Si](C)(C)C)C(O)C1O	4016.0	Semi standard non polar	33892256
Miscanthoside,4TMS,isomer #12	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)OC3=C2)C(O)C(O[Si](C)(C)C)C1O	4008.8	Semi standard non polar	33892256
Miscanthoside,4TMS,isomer #13	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)OC3=C2)C(O)C(O)C1O[Si](C)(C)C	4017.7	Semi standard non polar	33892256
Miscanthoside,4TMS,isomer #14	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O[Si](C)(C)C)C(O)=C4)OC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4008.3	Semi standard non polar	33892256
Miscanthoside,4TMS,isomer #15	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O[Si](C)(C)C)C(O)=C4)OC3=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4024.1	Semi standard non polar	33892256
Miscanthoside,4TMS,isomer #16	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O[Si](C)(C)C)C(O)=C4)OC3=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4002.9	Semi standard non polar	33892256
Miscanthoside,4TMS,isomer #17	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O)C(O[Si](C)(C)C)=C4)OC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3988.4	Semi standard non polar	33892256
Miscanthoside,4TMS,isomer #18	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O)C(O[Si](C)(C)C)=C4)OC3=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4002.5	Semi standard non polar	33892256
Miscanthoside,4TMS,isomer #19	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O)C(O[Si](C)(C)C)=C4)OC3=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3983.0	Semi standard non polar	33892256
Miscanthoside,4TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC3=C(C(=O)CC(C4=CC=C(O[Si](C)(C)C)C(O)=C4)O3)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O)C1O	4004.9	Semi standard non polar	33892256
Miscanthoside,4TMS,isomer #20	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O)C(O)=C4)OC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4073.8	Semi standard non polar	33892256
Miscanthoside,4TMS,isomer #21	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O[Si](C)(C)C)O2)C=C1O	3996.9	Semi standard non polar	33892256
Miscanthoside,4TMS,isomer #22	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1O	3994.5	Semi standard non polar	33892256
Miscanthoside,4TMS,isomer #23	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=C3O[Si](C)(C)C)O2)C=C1O[Si](C)(C)C	4021.4	Semi standard non polar	33892256
Miscanthoside,4TMS,isomer #24	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1O	4001.3	Semi standard non polar	33892256
Miscanthoside,4TMS,isomer #25	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=C3O[Si](C)(C)C)O2)C=C1O[Si](C)(C)C	4012.1	Semi standard non polar	33892256
Miscanthoside,4TMS,isomer #26	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1O[Si](C)(C)C	3994.9	Semi standard non polar	33892256
Miscanthoside,4TMS,isomer #27	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1O	3987.5	Semi standard non polar	33892256
Miscanthoside,4TMS,isomer #28	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1O[Si](C)(C)C	4001.9	Semi standard non polar	33892256
Miscanthoside,4TMS,isomer #29	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1O[Si](C)(C)C	4006.7	Semi standard non polar	33892256
Miscanthoside,4TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC3=C(C(=O)CC(C4=CC=C(O[Si](C)(C)C)C(O)=C4)O3)C(O[Si](C)(C)C)=C2)C(O)C(O[Si](C)(C)C)C1O	4013.7	Semi standard non polar	33892256
Miscanthoside,4TMS,isomer #30	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1O[Si](C)(C)C	4011.4	Semi standard non polar	33892256
Miscanthoside,4TMS,isomer #31	C[Si](C)(C)OC1=CC(C2CC(=O)C3=C(C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O[Si](C)(C)C)O2)=CC=C1O	3973.0	Semi standard non polar	33892256
Miscanthoside,4TMS,isomer #32	C[Si](C)(C)OC1=CC(C2CC(=O)C3=C(C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)=CC=C1O	3966.5	Semi standard non polar	33892256
Miscanthoside,4TMS,isomer #33	C[Si](C)(C)OC1=CC(C2CC(=O)C3=C(C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)=CC=C1O	3976.9	Semi standard non polar	33892256
Miscanthoside,4TMS,isomer #34	C[Si](C)(C)OC1=CC(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)=CC=C1O	3966.1	Semi standard non polar	33892256
Miscanthoside,4TMS,isomer #35	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC2=C1C(=O)CC(C1=CC=C(O)C(O)=C1)O2	4033.0	Semi standard non polar	33892256
Miscanthoside,4TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC3=C(C(=O)CC(C4=CC=C(O[Si](C)(C)C)C(O)=C4)O3)C(O[Si](C)(C)C)=C2)C(O)C(O)C1O[Si](C)(C)C	4003.2	Semi standard non polar	33892256
Miscanthoside,4TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC3=C(C(=O)CC(C4=CC=C(O)C(O[Si](C)(C)C)=C4)O3)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O)C1O	3984.3	Semi standard non polar	33892256
Miscanthoside,4TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC3=C(C(=O)CC(C4=CC=C(O)C(O[Si](C)(C)C)=C4)O3)C(O[Si](C)(C)C)=C2)C(O)C(O[Si](C)(C)C)C1O	3988.2	Semi standard non polar	33892256
Miscanthoside,4TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2=CC3=C(C(=O)CC(C4=CC=C(O)C(O[Si](C)(C)C)=C4)O3)C(O[Si](C)(C)C)=C2)C(O)C(O)C1O[Si](C)(C)C	3982.8	Semi standard non polar	33892256
Miscanthoside,4TMS,isomer #8	C[Si](C)(C)OCC1OC(OC2=CC3=C(C(=O)CC(C4=CC=C(O)C(O)=C4)O3)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4028.5	Semi standard non polar	33892256
Miscanthoside,4TMS,isomer #9	C[Si](C)(C)OCC1OC(OC2=CC3=C(C(=O)CC(C4=CC=C(O)C(O)=C4)O3)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4055.8	Semi standard non polar	33892256
Miscanthoside,5TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC3=C(C(=O)CC(C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)O3)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O)C1O	3965.8	Semi standard non polar	33892256
Miscanthoside,5TMS,isomer #10	C[Si](C)(C)OCC1OC(OC2=CC3=C(C(=O)CC(C4=CC=C(O)C(O)=C4)O3)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4007.2	Semi standard non polar	33892256
Miscanthoside,5TMS,isomer #11	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)OC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3991.5	Semi standard non polar	33892256
Miscanthoside,5TMS,isomer #12	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)OC3=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4001.0	Semi standard non polar	33892256
Miscanthoside,5TMS,isomer #13	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)OC3=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3988.7	Semi standard non polar	33892256
Miscanthoside,5TMS,isomer #14	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O[Si](C)(C)C)C(O)=C4)OC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3987.6	Semi standard non polar	33892256
Miscanthoside,5TMS,isomer #15	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O)C(O[Si](C)(C)C)=C4)OC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3965.2	Semi standard non polar	33892256
Miscanthoside,5TMS,isomer #16	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1O	3952.8	Semi standard non polar	33892256
Miscanthoside,5TMS,isomer #17	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O[Si](C)(C)C)O2)C=C1O[Si](C)(C)C	3962.4	Semi standard non polar	33892256
Miscanthoside,5TMS,isomer #18	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1O[Si](C)(C)C	3967.4	Semi standard non polar	33892256
Miscanthoside,5TMS,isomer #19	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1O[Si](C)(C)C	3968.5	Semi standard non polar	33892256
Miscanthoside,5TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC3=C(C(=O)CC(C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)O3)C(O[Si](C)(C)C)=C2)C(O)C(O[Si](C)(C)C)C1O	3974.7	Semi standard non polar	33892256
Miscanthoside,5TMS,isomer #20	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1O[Si](C)(C)C	3971.7	Semi standard non polar	33892256
Miscanthoside,5TMS,isomer #21	C[Si](C)(C)OC1=CC(C2CC(=O)C3=C(C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)=CC=C1O	3919.5	Semi standard non polar	33892256
Miscanthoside,5TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC3=C(C(=O)CC(C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)O3)C(O[Si](C)(C)C)=C2)C(O)C(O)C1O[Si](C)(C)C	3966.1	Semi standard non polar	33892256
Miscanthoside,5TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC3=C(C(=O)CC(C4=CC=C(O[Si](C)(C)C)C(O)=C4)O3)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3980.4	Semi standard non polar	33892256
Miscanthoside,5TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC3=C(C(=O)CC(C4=CC=C(O[Si](C)(C)C)C(O)=C4)O3)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3986.3	Semi standard non polar	33892256
Miscanthoside,5TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC3=C(C(=O)CC(C4=CC=C(O[Si](C)(C)C)C(O)=C4)O3)C(O[Si](C)(C)C)=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3975.3	Semi standard non polar	33892256
Miscanthoside,5TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2=CC3=C(C(=O)CC(C4=CC=C(O)C(O[Si](C)(C)C)=C4)O3)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3947.5	Semi standard non polar	33892256
Miscanthoside,5TMS,isomer #8	C[Si](C)(C)OCC1OC(OC2=CC3=C(C(=O)CC(C4=CC=C(O)C(O[Si](C)(C)C)=C4)O3)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3958.0	Semi standard non polar	33892256
Miscanthoside,5TMS,isomer #9	C[Si](C)(C)OCC1OC(OC2=CC3=C(C(=O)CC(C4=CC=C(O)C(O[Si](C)(C)C)=C4)O3)C(O[Si](C)(C)C)=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3943.4	Semi standard non polar	33892256
Miscanthoside,6TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC3=C(C(=O)CC(C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)O3)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3935.7	Semi standard non polar	33892256
Miscanthoside,6TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC3=C(C(=O)CC(C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)O3)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3936.1	Semi standard non polar	33892256
Miscanthoside,6TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC3=C(C(=O)CC(C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)O3)C(O[Si](C)(C)C)=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3932.7	Semi standard non polar	33892256
Miscanthoside,6TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC3=C(C(=O)CC(C4=CC=C(O[Si](C)(C)C)C(O)=C4)O3)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3933.7	Semi standard non polar	33892256
Miscanthoside,6TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC3=C(C(=O)CC(C4=CC=C(O)C(O[Si](C)(C)C)=C4)O3)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3906.6	Semi standard non polar	33892256
Miscanthoside,6TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)OC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3961.6	Semi standard non polar	33892256
Miscanthoside,6TMS,isomer #7	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1O[Si](C)(C)C	3895.9	Semi standard non polar	33892256
Miscanthoside,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O)C(O)=C4)OC3=C2)C(O)C(O)C1O	4547.0	Semi standard non polar	33892256
Miscanthoside,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4O)C=C3O2)C=C1O	4586.0	Semi standard non polar	33892256
Miscanthoside,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4O)C=C3O2)=CC=C1O	4567.2	Semi standard non polar	33892256
Miscanthoside,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O)C2O)=CC2=C1C(=O)CC(C1=CC=C(O)C(O)=C1)O2	4560.9	Semi standard non polar	33892256
Miscanthoside,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O)C(O)=C4)OC3=C2)OC(CO)C(O)C1O	4572.0	Semi standard non polar	33892256
Miscanthoside,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O)C(O)=C4)OC3=C2)C1O	4585.3	Semi standard non polar	33892256
Miscanthoside,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O)C(O)=C4)OC3=C2)C(O)C1O	4568.3	Semi standard non polar	33892256
Miscanthoside,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C(=O)CC(C4=CC=C(O)C(O)=C4)O3)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O)C1O	4706.5	Semi standard non polar	33892256
Miscanthoside,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1O	4681.8	Semi standard non polar	33892256
Miscanthoside,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4O)C=C3O2)C=C1O[Si](C)(C)C(C)(C)C	4696.0	Semi standard non polar	33892256
Miscanthoside,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC(C2CC(=O)C3=C(C=C(OC4OC(CO)C(O)C(O)C4O)C=C3O[Si](C)(C)C(C)(C)C)O2)=CC=C1O	4702.7	Semi standard non polar	33892256
Miscanthoside,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3O2)=CC=C1O	4683.7	Semi standard non polar	33892256
Miscanthoside,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)=CC=C1O	4686.9	Semi standard non polar	33892256
Miscanthoside,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O	4664.1	Semi standard non polar	33892256
Miscanthoside,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC2=C1C(=O)CC(C1=CC=C(O)C(O)=C1)O2	4699.7	Semi standard non polar	33892256
Miscanthoside,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC2=C1C(=O)CC(C1=CC=C(O)C(O)=C1)O2	4695.3	Semi standard non polar	33892256
Miscanthoside,2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC2=C1C(=O)CC(C1=CC=C(O)C(O)=C1)O2	4695.1	Semi standard non polar	33892256
Miscanthoside,2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O)C(O)=C4)OC3=C2)C(O[Si](C)(C)C(C)(C)C)C1O	4702.6	Semi standard non polar	33892256
Miscanthoside,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C4)OC3=C2)C(O)C(O)C1O	4694.0	Semi standard non polar	33892256
Miscanthoside,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1C(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O)C(O)=C4)OC3=C2)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	4698.7	Semi standard non polar	33892256
Miscanthoside,2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O)C(O)=C4)OC3=C2)C(O)C1O[Si](C)(C)C(C)(C)C	4688.4	Semi standard non polar	33892256
Miscanthoside,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)OC3=C2)C(O)C(O)C1O	4678.1	Semi standard non polar	33892256
Miscanthoside,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O)C(O)=C4)OC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4690.9	Semi standard non polar	33892256
Miscanthoside,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O)C(O)=C4)OC3=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4697.4	Semi standard non polar	33892256
Miscanthoside,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O)C(O)=C4)OC3=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4668.7	Semi standard non polar	33892256
Miscanthoside,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO)C(O)C(O)C4O)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C1O	4720.6	Semi standard non polar	33892256
Miscanthoside,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3O2)C=C1O	4700.5	Semi standard non polar	33892256
Miscanthoside,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)C=C1O	4712.7	Semi standard non polar	33892256
Miscanthoside,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C(=O)CC(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C4)O3)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O)C1O	4847.0	Semi standard non polar	33892256
Miscanthoside,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)OC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4764.1	Semi standard non polar	33892256
Miscanthoside,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)OC3=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4782.5	Semi standard non polar	33892256
Miscanthoside,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)OC3=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4774.5	Semi standard non polar	33892256
Miscanthoside,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O)C(O)=C4)OC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4778.8	Semi standard non polar	33892256
Miscanthoside,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O)C(O)=C4)OC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4808.8	Semi standard non polar	33892256
Miscanthoside,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O)C(O)=C4)OC3=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4776.7	Semi standard non polar	33892256
Miscanthoside,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C1O	4849.9	Semi standard non polar	33892256
Miscanthoside,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C1O	4836.6	Semi standard non polar	33892256
Miscanthoside,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C1O	4813.1	Semi standard non polar	33892256
Miscanthoside,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO)C(O)C(O)C4O)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C1O[Si](C)(C)C(C)(C)C	4852.0	Semi standard non polar	33892256
Miscanthoside,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C(=O)CC(C4=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)O3)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O)C1O	4814.6	Semi standard non polar	33892256
Miscanthoside,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)C=C1O	4798.2	Semi standard non polar	33892256
Miscanthoside,3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1O	4794.1	Semi standard non polar	33892256
Miscanthoside,3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3O2)C=C1O[Si](C)(C)C(C)(C)C	4804.8	Semi standard non polar	33892256
Miscanthoside,3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1O	4809.3	Semi standard non polar	33892256
Miscanthoside,3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)C=C1O[Si](C)(C)C(C)(C)C	4793.2	Semi standard non polar	33892256
Miscanthoside,3TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1O[Si](C)(C)C(C)(C)C	4780.9	Semi standard non polar	33892256
Miscanthoside,3TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC1=CC(C2CC(=O)C3=C(C=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3O[Si](C)(C)C(C)(C)C)O2)=CC=C1O	4821.7	Semi standard non polar	33892256
Miscanthoside,3TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC1=CC(C2CC(=O)C3=C(C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O[Si](C)(C)C(C)(C)C)O2)=CC=C1O	4802.3	Semi standard non polar	33892256
Miscanthoside,3TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC1=CC(C2CC(=O)C3=C(C=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O[Si](C)(C)C(C)(C)C)O2)=CC=C1O	4781.9	Semi standard non polar	33892256
Miscanthoside,3TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OC1=CC(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)=CC=C1O	4765.8	Semi standard non polar	33892256
Miscanthoside,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C(=O)CC(C4=CC=C(O)C(O)=C4)O3)C(O[Si](C)(C)C(C)(C)C)=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4788.2	Semi standard non polar	33892256
Miscanthoside,3TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OC1=CC(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O	4765.1	Semi standard non polar	33892256
Miscanthoside,3TBDMS,isomer #31	CC(C)(C)[Si](C)(C)OC1=CC(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O	4779.7	Semi standard non polar	33892256
Miscanthoside,3TBDMS,isomer #32	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC2=C1C(=O)CC(C1=CC=C(O)C(O)=C1)O2	4771.6	Semi standard non polar	33892256
Miscanthoside,3TBDMS,isomer #33	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC2=C1C(=O)CC(C1=CC=C(O)C(O)=C1)O2	4789.9	Semi standard non polar	33892256
Miscanthoside,3TBDMS,isomer #34	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC2=C1C(=O)CC(C1=CC=C(O)C(O)=C1)O2	4788.2	Semi standard non polar	33892256
Miscanthoside,3TBDMS,isomer #35	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O)C(O)=C4)OC3=C2)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4772.3	Semi standard non polar	33892256
Miscanthoside,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C(=O)CC(C4=CC=C(O)C(O)=C4)O3)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4775.4	Semi standard non polar	33892256
Miscanthoside,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C(=O)CC(C4=CC=C(O)C(O)=C4)O3)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4772.3	Semi standard non polar	33892256
Miscanthoside,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C4)OC3=C2)C(O)C(O)C1O	4812.6	Semi standard non polar	33892256
Miscanthoside,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C4)OC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4794.7	Semi standard non polar	33892256
Miscanthoside,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C4)OC3=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4819.5	Semi standard non polar	33892256
Miscanthoside,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C4)OC3=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4799.5	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 - Miscanthoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-001r-8934600000-6893289be5b0b1e94cb3	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Miscanthoside GC-MS (3 TMS) - 70eV, Positive	splash10-0udi-4730119000-f865920e8c36e74698d8	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Miscanthoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Miscanthoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Miscanthoside 6V, Positive-QTOF	splash10-000i-0090100000-c914f8632dbc2098048c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Miscanthoside 6V, Positive-QTOF	splash10-0udi-0900000000-b103c4ff7b619203cffa	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Miscanthoside 6V, Positive-QTOF	splash10-0udi-0900000000-d7cea62c642dd536a393	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Miscanthoside 6V, Positive-QTOF	splash10-000i-0390000000-f85c45e640cc35911698	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Miscanthoside 6V, Positive-QTOF	splash10-0udi-0900000000-0d1ec6809d8309017d0b	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Miscanthoside 6V, Positive-QTOF	splash10-000i-0090100000-799ed14cade174adb3fa	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Miscanthoside 6V, Positive-QTOF	splash10-000i-0900000000-9552a00a03be21a8646b	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Miscanthoside 6V, Positive-QTOF	splash10-000i-0900000000-ef067c0f7246a1132220	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Miscanthoside 6V, Positive-QTOF	splash10-000i-0090100000-4fc0097464505e101de9	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Miscanthoside 6V, Positive-QTOF	splash10-000i-0690000000-c861e56980b1408e5213	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Miscanthoside 6V, Positive-QTOF	splash10-000i-0900000000-db52f31388fc0748f224	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Miscanthoside 6V, Positive-QTOF	splash10-000i-0690000000-07074b2fac1bccd1b073	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Miscanthoside 6V, Positive-QTOF	splash10-000i-0390000000-ed3a40b3f9fdc03c83ac	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Miscanthoside 6V, Negative-QTOF	splash10-000i-0690000000-a61617be9139600beaea	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Miscanthoside 10V, Positive-QTOF	splash10-0f80-0390600000-29ac9c12106334d3c05b	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Miscanthoside 20V, Positive-QTOF	splash10-000i-0590000000-f22b414c662ad6fea063	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Miscanthoside 40V, Positive-QTOF	splash10-0f80-1920000000-0816596fa92b529a53db	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Miscanthoside 10V, Negative-QTOF	splash10-000b-1260900000-58949676ab7416a7d1a5	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Miscanthoside 20V, Negative-QTOF	splash10-000i-1290100000-5cf1cd5b2381286a63ef	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Miscanthoside 40V, Negative-QTOF	splash10-000i-3690000000-045d3e45b1b5551fc00e	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Miscanthoside 10V, Negative-QTOF	splash10-0002-0030900000-13aef4fb3454bab1b3c5	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Miscanthoside 20V, Negative-QTOF	splash10-000j-0190700000-7e24e343625580b5fa13	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Miscanthoside 40V, Negative-QTOF	splash10-0f79-0970200000-7a4bfd606821061e1618	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Miscanthoside 10V, Positive-QTOF	splash10-0f79-0090500000-fdc2e84276477570f5da	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Miscanthoside 20V, Positive-QTOF	splash10-000i-0190000000-3ed40197d5846e8cb2f5	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

FDB000689

KNApSAcK ID

C00008291

Chemspider ID

13822698

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13254471

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1700801

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 Miscanthoside (HMDB0029544)

MOL for HMDB0029544 (Miscanthoside)

3D MOL for HMDB0029544 (Miscanthoside)

3D SDF for HMDB0029544 (Miscanthoside)

3D-SDF for HMDB0029544 (Miscanthoside)

PDB for HMDB0029544 (Miscanthoside)

3D PDB for HMDB0029544 (Miscanthoside)

SMILES for HMDB0029544 (Miscanthoside)

INCHI for HMDB0029544 (Miscanthoside)

Structure for HMDB0029544 (Miscanthoside)

3D Structure for HMDB0029544 (Miscanthoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra