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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:35:57 UTC

Update Date

2022-03-07 02:54:12 UTC

HMDB ID

HMDB0034698

Secondary Accession Numbers

HMDB34698

Metabolite Identification

Common Name

7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside

Description

7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. 7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside has been detected, but not quantified in, green vegetables. This could make 7-hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside.

Structure

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


  Mrv0541 05061308012D          

 31 33  0  0  0  0            999 V2000
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    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
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  0  0  0  0
  9  3  1  0  0  0  0
 10  2  1  0  0  0  0
 10  4  2  0  0  0  0
 11  5  1  0  0  0  0
 11  6  2  0  0  0  0
 12  3  1  0  0  0  0
 12  5  1  0  0  0  0
 13  6  1  0  0  0  0
 13  7  2  0  0  0  0
 14  4  1  0  0  0  0
 15  7  1  0  0  0  0
 16  8  1  0  0  0  0
 17 11  1  0  0  0  0
 17 14  1  0  0  0  0
 17 15  2  0  0  0  0
 18 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22  8  1  0  0  0  0
 23  9  1  0  0  0  0
 24 12  2  0  0  0  0
 25 14  2  0  0  0  0
 26 18  1  0  0  0  0
 27 19  1  0  0  0  0
 28 20  1  0  0  0  0
 29 10  1  0  0  0  0
 29 15  1  0  0  0  0
 30 13  1  0  0  0  0
 30 21  1  0  0  0  0
 31 16  1  0  0  0  0
 31 21  1  0  0  0  0
M  END

HMDB0034698
     RDKit          3D
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside
 57 59  0  0  0  0  0  0  0  0999 V2000
    1.9115    6.0702    0.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8389    4.6385    0.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9774    3.9961   -0.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8400    2.6448   -0.5861 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8185    1.9737   -0.9508 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6046    2.0452   -0.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837    0.7000   -0.8734 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6093   -0.1458   -1.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4586   -0.6256   -0.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1800   -0.3289    0.9514 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6473   -1.4641   -0.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3378   -1.8252    0.8547 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5447   -2.6734    0.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4165   -2.5662    1.6140 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1928    0.1763   -0.7828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9124    0.8686   -0.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1830    0.3554   -0.3005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6197   -0.9431   -0.5737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1883   -1.5677    0.5321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4623   -1.0939    0.8152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9430   -1.8038    2.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9899   -3.1748    1.8782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4462   -1.3686   -0.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9935   -0.1554   -0.6993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6891   -1.9379   -1.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1775   -3.1980   -1.1480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5633   -0.9498   -1.7620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1508    0.3005   -1.9275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7505    2.1959   -0.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4933    2.7868   -0.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6684    4.0531    0.1994 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6460    6.1441    1.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    6.4576    0.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2566    6.7085   -0.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9487    4.4329   -0.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1554    0.2013   -2.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1494   -1.1088   -1.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3712   -0.9343   -1.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3378   -2.3694   -1.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6162   -0.8957    1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7826   -2.7506   -0.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4102   -3.7373    0.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4137   -2.2272    1.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3014   -3.4549    1.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1148   -0.8904   -1.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7498   -1.5495   -0.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4221   -0.0043    1.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1831   -1.5807    2.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9331   -1.4049    2.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8197   -3.4686    1.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2679   -2.0465    0.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2731    0.3382    0.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3306   -1.9639   -2.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1851   -3.1868   -1.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0715   -1.3214   -2.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5856    0.8271   -2.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5731    2.8027    0.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
  7 15  1  0
 15 16  2  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  1  0
 29 30  2  0
 30 31  1  0
 31  2  1  0
 30  6  1  0
 27 18  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  8 36  1  0
  8 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 15 45  1  0
 18 46  1  0
 20 47  1  0
 21 48  1  0
 21 49  1  0
 22 50  1  0
 23 51  1  0
 24 52  1  0
 25 53  1  0
 26 54  1  0
 27 55  1  0
 28 56  1  0
 29 57  1  0
M  END


  Mrv0541 05061308012D          

 31 33  0  0  0  0            999 V2000
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    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
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  0  0  0  0
  9  3  1  0  0  0  0
 10  2  1  0  0  0  0
 10  4  2  0  0  0  0
 11  5  1  0  0  0  0
 11  6  2  0  0  0  0
 12  3  1  0  0  0  0
 12  5  1  0  0  0  0
 13  6  1  0  0  0  0
 13  7  2  0  0  0  0
 14  4  1  0  0  0  0
 15  7  1  0  0  0  0
 16  8  1  0  0  0  0
 17 11  1  0  0  0  0
 17 14  1  0  0  0  0
 17 15  2  0  0  0  0
 18 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22  8  1  0  0  0  0
 23  9  1  0  0  0  0
 24 12  2  0  0  0  0
 25 14  2  0  0  0  0
 26 18  1  0  0  0  0
 27 19  1  0  0  0  0
 28 20  1  0  0  0  0
 29 10  1  0  0  0  0
 29 15  1  0  0  0  0
 30 13  1  0  0  0  0
 30 21  1  0  0  0  0
 31 16  1  0  0  0  0
 31 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034698

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(O)CC(=O)CC1=CC(OC2OC(CO)C(O)C(O)C2O)=CC2=C1C(=O)C=C(C)O2

> <INCHI_IDENTIFIER>
InChI=1S/C21H26O10/c1-9(23)3-12(24)5-11-6-13(7-15-17(11)14(25)4-10(2)29-15)30-21-20(28)19(27)18(26)16(8-22)31-21/h4,6-7,9,16,18-23,26-28H,3,5,8H2,1-2H3

> <INCHI_KEY>
UCHJBTMJIHWPDI-UHFFFAOYSA-N

> <FORMULA>
C21H26O10

> <MOLECULAR_WEIGHT>
438.4251

> <EXACT_MASS>
438.152597052

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
43.78055654729238

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.02

> <JCHEM_LOGP>
-0.8963666186666668

> <ALOGPS_LOGS>
-2.33

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.780295007217

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.112484014722103

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5836711673692303

> <JCHEM_POLAR_SURFACE_AREA>
162.97999999999996

> <JCHEM_REFRACTIVITY>
106.91159999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.06e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034698
     RDKit          3D
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside
 57 59  0  0  0  0  0  0  0  0999 V2000
    1.9115    6.0702    0.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8389    4.6385    0.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9774    3.9961   -0.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8400    2.6448   -0.5861 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8185    1.9737   -0.9508 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6046    2.0452   -0.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837    0.7000   -0.8734 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6093   -0.1458   -1.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4586   -0.6256   -0.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1800   -0.3289    0.9514 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6473   -1.4641   -0.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3378   -1.8252    0.8547 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5447   -2.6734    0.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4165   -2.5662    1.6140 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1928    0.1763   -0.7828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9124    0.8686   -0.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1830    0.3554   -0.3005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6197   -0.9431   -0.5737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1883   -1.5677    0.5321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4623   -1.0939    0.8152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9430   -1.8038    2.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9899   -3.1748    1.8782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4462   -1.3686   -0.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9935   -0.1554   -0.6993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6891   -1.9379   -1.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1775   -3.1980   -1.1480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5633   -0.9498   -1.7620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1508    0.3005   -1.9275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7505    2.1959   -0.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4933    2.7868   -0.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6684    4.0531    0.1994 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6460    6.1441    1.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    6.4576    0.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2566    6.7085   -0.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9487    4.4329   -0.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1554    0.2013   -2.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1494   -1.1088   -1.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3712   -0.9343   -1.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3378   -2.3694   -1.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6162   -0.8957    1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7826   -2.7506   -0.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4102   -3.7373    0.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4137   -2.2272    1.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3014   -3.4549    1.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1148   -0.8904   -1.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7498   -1.5495   -0.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4221   -0.0043    1.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1831   -1.5807    2.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9331   -1.4049    2.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8197   -3.4686    1.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2679   -2.0465    0.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2731    0.3382    0.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3306   -1.9639   -2.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1851   -3.1868   -1.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0715   -1.3214   -2.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5856    0.8271   -2.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5731    2.8027    0.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
  7 15  1  0
 15 16  2  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  1  0
 29 30  2  0
 30 31  1  0
 31  2  1  0
 30  6  1  0
 27 18  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  8 36  1  0
  8 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 15 45  1  0
 18 46  1  0
 20 47  1  0
 21 48  1  0
 21 49  1  0
 22 50  1  0
 23 51  1  0
 24 52  1  0
 25 53  1  0
 26 54  1  0
 27 55  1  0
 28 56  1  0
 29 57  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   1.540   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       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.334   8.470   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -1.334   8.470   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -4.001   6.930   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -4.001   3.850   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2   10                                                            
CONECT    3    9   12                                                       
CONECT    4   10   14                                                       
CONECT    5   11   12                                                       
CONECT    6   11   13                                                       
CONECT    7   13   15                                                       
CONECT    8   16   22                                                       
CONECT    9    1    3   23                                                  
CONECT   10    2    4   29                                                  
CONECT   11    5    6   17                                                  
CONECT   12    3    5   24                                                  
CONECT   13    6    7   30                                                  
CONECT   14    4   17   25                                                  
CONECT   15    7   17   29                                                  
CONECT   16    8   18   31                                                  
CONECT   17   11   14   15                                                  
CONECT   18   16   19   26                                                  
CONECT   19   18   20   27                                                  
CONECT   20   19   21   28                                                  
CONECT   21   20   30   31                                                  
CONECT   22    8                                                            
CONECT   23    9                                                            
CONECT   24   12                                                            
CONECT   25   14                                                            
CONECT   26   18                                                            
CONECT   27   19                                                            
CONECT   28   20                                                            
CONECT   29   10   15                                                       
CONECT   30   13   21                                                       
CONECT   31   16   21                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END

COMPND    HMDB0034698
HETATM    1  C1  UNL     1       1.912   6.070   0.527  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.839   4.639   0.146  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.977   3.996  -0.240  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.840   2.645  -0.586  1.00  0.00           C  
HETATM    5  O1  UNL     1       3.819   1.974  -0.951  1.00  0.00           O  
HETATM    6  C5  UNL     1       1.605   2.045  -0.524  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.484   0.700  -0.873  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.609  -0.146  -1.296  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.459  -0.626  -0.192  1.00  0.00           C  
HETATM   10  O2  UNL     1       3.180  -0.329   0.951  1.00  0.00           O  
HETATM   11  C9  UNL     1       4.647  -1.464  -0.449  1.00  0.00           C  
HETATM   12  C10 UNL     1       5.338  -1.825   0.855  1.00  0.00           C  
HETATM   13  C11 UNL     1       6.545  -2.673   0.627  1.00  0.00           C  
HETATM   14  O3  UNL     1       4.416  -2.566   1.614  1.00  0.00           O  
HETATM   15  C12 UNL     1       0.193   0.176  -0.783  1.00  0.00           C  
HETATM   16  C13 UNL     1      -0.912   0.869  -0.390  1.00  0.00           C  
HETATM   17  O4  UNL     1      -2.183   0.355  -0.300  1.00  0.00           O  
HETATM   18  C14 UNL     1      -2.620  -0.943  -0.574  1.00  0.00           C  
HETATM   19  O5  UNL     1      -3.188  -1.568   0.532  1.00  0.00           O  
HETATM   20  C15 UNL     1      -4.462  -1.094   0.815  1.00  0.00           C  
HETATM   21  C16 UNL     1      -4.943  -1.804   2.064  1.00  0.00           C  
HETATM   22  O6  UNL     1      -4.990  -3.175   1.878  1.00  0.00           O  
HETATM   23  C17 UNL     1      -5.446  -1.369  -0.278  1.00  0.00           C  
HETATM   24  O7  UNL     1      -5.994  -0.155  -0.699  1.00  0.00           O  
HETATM   25  C18 UNL     1      -4.689  -1.938  -1.463  1.00  0.00           C  
HETATM   26  O8  UNL     1      -4.177  -3.198  -1.148  1.00  0.00           O  
HETATM   27  C19 UNL     1      -3.563  -0.950  -1.762  1.00  0.00           C  
HETATM   28  O9  UNL     1      -4.151   0.300  -1.928  1.00  0.00           O  
HETATM   29  C20 UNL     1      -0.751   2.196  -0.053  1.00  0.00           C  
HETATM   30  C21 UNL     1       0.493   2.787  -0.117  1.00  0.00           C  
HETATM   31  O10 UNL     1       0.668   4.053   0.199  1.00  0.00           O  
HETATM   32  H1  UNL     1       2.646   6.144   1.363  1.00  0.00           H  
HETATM   33  H2  UNL     1       0.937   6.458   0.882  1.00  0.00           H  
HETATM   34  H3  UNL     1       2.257   6.708  -0.297  1.00  0.00           H  
HETATM   35  H4  UNL     1       3.949   4.433  -0.297  1.00  0.00           H  
HETATM   36  H5  UNL     1       3.155   0.201  -2.198  1.00  0.00           H  
HETATM   37  H6  UNL     1       2.149  -1.109  -1.696  1.00  0.00           H  
HETATM   38  H7  UNL     1       5.371  -0.934  -1.124  1.00  0.00           H  
HETATM   39  H8  UNL     1       4.338  -2.369  -1.018  1.00  0.00           H  
HETATM   40  H9  UNL     1       5.616  -0.896   1.351  1.00  0.00           H  
HETATM   41  H10 UNL     1       6.783  -2.751  -0.473  1.00  0.00           H  
HETATM   42  H11 UNL     1       6.410  -3.737   0.965  1.00  0.00           H  
HETATM   43  H12 UNL     1       7.414  -2.227   1.125  1.00  0.00           H  
HETATM   44  H13 UNL     1       4.301  -3.455   1.172  1.00  0.00           H  
HETATM   45  H14 UNL     1       0.115  -0.890  -1.061  1.00  0.00           H  
HETATM   46  H15 UNL     1      -1.750  -1.549  -0.879  1.00  0.00           H  
HETATM   47  H16 UNL     1      -4.422  -0.004   1.065  1.00  0.00           H  
HETATM   48  H17 UNL     1      -4.183  -1.581   2.861  1.00  0.00           H  
HETATM   49  H18 UNL     1      -5.933  -1.405   2.401  1.00  0.00           H  
HETATM   50  H19 UNL     1      -5.820  -3.469   1.422  1.00  0.00           H  
HETATM   51  H20 UNL     1      -6.268  -2.046   0.017  1.00  0.00           H  
HETATM   52  H21 UNL     1      -6.273   0.338   0.124  1.00  0.00           H  
HETATM   53  H22 UNL     1      -5.331  -1.964  -2.374  1.00  0.00           H  
HETATM   54  H23 UNL     1      -3.185  -3.187  -1.205  1.00  0.00           H  
HETATM   55  H24 UNL     1      -3.072  -1.321  -2.691  1.00  0.00           H  
HETATM   56  H25 UNL     1      -3.586   0.827  -2.553  1.00  0.00           H  
HETATM   57  H26 UNL     1      -1.573   2.803   0.264  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3    3   31
CONECT    3    4   35
CONECT    4    5    5    6
CONECT    6    7    7   30
CONECT    7    8   15
CONECT    8    9   36   37
CONECT    9   10   10   11
CONECT   11   12   38   39
CONECT   12   13   14   40
CONECT   13   41   42   43
CONECT   14   44
CONECT   15   16   16   45
CONECT   16   17   29
CONECT   17   18
CONECT   18   19   27   46
CONECT   19   20
CONECT   20   21   23   47
CONECT   21   22   48   49
CONECT   22   50
CONECT   23   24   25   51
CONECT   24   52
CONECT   25   26   27   53
CONECT   26   54
CONECT   27   28   55
CONECT   28   56
CONECT   29   30   30   57
CONECT   30   31
END

HMDB0034698
     RDKit          3D
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside
 57 59  0  0  0  0  0  0  0  0999 V2000
    1.9115    6.0702    0.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8389    4.6385    0.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9774    3.9961   -0.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8400    2.6448   -0.5861 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8185    1.9737   -0.9508 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6046    2.0452   -0.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837    0.7000   -0.8734 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6093   -0.1458   -1.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4586   -0.6256   -0.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1800   -0.3289    0.9514 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6473   -1.4641   -0.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3378   -1.8252    0.8547 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5447   -2.6734    0.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4165   -2.5662    1.6140 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1928    0.1763   -0.7828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9124    0.8686   -0.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1830    0.3554   -0.3005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6197   -0.9431   -0.5737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1883   -1.5677    0.5321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4623   -1.0939    0.8152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9430   -1.8038    2.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9899   -3.1748    1.8782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4462   -1.3686   -0.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9935   -0.1554   -0.6993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6891   -1.9379   -1.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1775   -3.1980   -1.1480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5633   -0.9498   -1.7620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1508    0.3005   -1.9275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7505    2.1959   -0.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4933    2.7868   -0.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6684    4.0531    0.1994 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6460    6.1441    1.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    6.4576    0.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2566    6.7085   -0.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9487    4.4329   -0.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1554    0.2013   -2.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1494   -1.1088   -1.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3712   -0.9343   -1.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3378   -2.3694   -1.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6162   -0.8957    1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7826   -2.7506   -0.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4102   -3.7373    0.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4137   -2.2272    1.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3014   -3.4549    1.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1148   -0.8904   -1.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7498   -1.5495   -0.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4221   -0.0043    1.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1831   -1.5807    2.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9331   -1.4049    2.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8197   -3.4686    1.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2679   -2.0465    0.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2731    0.3382    0.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3306   -1.9639   -2.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1851   -3.1868   -1.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0715   -1.3214   -2.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5856    0.8271   -2.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5731    2.8027    0.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
  7 15  1  0
 15 16  2  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  1  0
 29 30  2  0
 30 31  1  0
 31  2  1  0
 30  6  1  0
 27 18  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  8 36  1  0
  8 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 15 45  1  0
 18 46  1  0
 20 47  1  0
 21 48  1  0
 21 49  1  0
 22 50  1  0
 23 51  1  0
 24 52  1  0
 25 53  1  0
 26 54  1  0
 27 55  1  0
 28 56  1  0
 29 57  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₂₆O₁₀

Average Molecular Weight

438.4251

Monoisotopic Molecular Weight

438.152597052

IUPAC Name

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

Traditional Name

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

CAS Registry Number

128701-05-3

SMILES

CC(O)CC(=O)CC1=CC(OC2OC(CO)C(O)C(O)C2O)=CC2=C1C(=O)C=C(C)O2

InChI Identifier

InChI=1S/C21H26O10/c1-9(23)3-12(24)5-11-6-13(7-15-17(11)14(25)4-10(2)29-15)30-21-20(28)19(27)18(26)16(8-22)31-21/h4,6-7,9,16,18-23,26-28H,3,5,8H2,1-2H3

InChI Key

UCHJBTMJIHWPDI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
Hexose monosaccharide
Chromone
O-glycosyl compound
Benzopyran
1-benzopyran
Pyranone
Beta-hydroxy ketone
Monosaccharide
Oxane
Pyran
Benzenoid
Heteroaromatic compound
Ketone
Secondary alcohol
Polyol
Oxacycle
Organoheterocyclic compound
Acetal
Alcohol
Hydrocarbon derivative
Carbonyl group
Primary alcohol
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0034698)
Cytoplasm (HMDB: HMDB0034698)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034698)

Source

Exogenous

Food

Food (HMDB: HMDB0034698)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Endogenous

Plant

Plant (HMDB: HMDB0034698)

Not Available

Nutrient (HMDB: HMDB0034698)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	219 - 221 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.06 g/L	ALOGPS
logP	-0.02	ALOGPS
logP	-0.9	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	12.11	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	162.98 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	106.91 m³·mol⁻¹	ChemAxon
Polarizability	43.78 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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
DarkChem	[M+H]+	204.898	31661259
DarkChem	[M-H]-	203.436	31661259
DeepCCS	[M+H]+	197.735	30932474
DeepCCS	[M-H]-	195.377	30932474
DeepCCS	[M-2H]-	229.206	30932474
DeepCCS	[M+Na]+	204.838	30932474
AllCCS	[M+H]+	202.7	32859911
AllCCS	[M+H-H2O]+	200.4	32859911
AllCCS	[M+NH4]+	204.9	32859911
AllCCS	[M+Na]+	205.5	32859911
AllCCS	[M-H]-	201.1	32859911
AllCCS	[M+Na-2H]-	201.9	32859911
AllCCS	[M+HCOO]-	202.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside	CC(O)CC(=O)CC1=CC(OC2OC(CO)C(O)C(O)C2O)=CC2=C1C(=O)C=C(C)O2	4376.9	Standard polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside	CC(O)CC(=O)CC1=CC(OC2OC(CO)C(O)C(O)C2O)=CC2=C1C(=O)C=C(C)O2	3614.3	Standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside	CC(O)CC(=O)CC1=CC(OC2OC(CO)C(O)C(O)C2O)=CC2=C1C(=O)C=C(C)O2	4023.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,1TMS,isomer #1	CC1=CC(=O)C2=C(CC(=O)CC(C)O[Si](C)(C)C)C=C(OC3OC(CO)C(O)C(O)C3O)C=C2O1	3735.6	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,1TMS,isomer #2	CC1=CC(=O)C2=C(CC(=O)CC(C)O)C=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C=C2O1	3719.4	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,1TMS,isomer #3	CC1=CC(=O)C2=C(CC(=O)CC(C)O)C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C=C2O1	3720.0	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,1TMS,isomer #4	CC1=CC(=O)C2=C(CC(=O)CC(C)O)C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C=C2O1	3712.1	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,1TMS,isomer #5	CC1=CC(=O)C2=C(CC(=O)CC(C)O)C=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C=C2O1	3706.0	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,1TMS,isomer #6	CC1=CC(=O)C2=C(C=C(CC(C)O)O[Si](C)(C)C)C=C(OC3OC(CO)C(O)C(O)C3O)C=C2O1	3820.4	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,1TMS,isomer #7	CC1=CC(=O)C2=C(CC(=CC(C)O)O[Si](C)(C)C)C=C(OC3OC(CO)C(O)C(O)C3O)C=C2O1	3774.2	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,2TMS,isomer #1	CC1=CC(=O)C2=C(CC(=O)CC(C)O[Si](C)(C)C)C=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C=C2O1	3669.8	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,2TMS,isomer #10	CC1=CC(=O)C2=C(CC(=CC(C)O)O[Si](C)(C)C)C=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C=C2O1	3675.9	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,2TMS,isomer #11	CC1=CC(=O)C2=C(C=C(CC(C)O)O[Si](C)(C)C)C=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C=C2O1	3687.4	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,2TMS,isomer #12	CC1=CC(=O)C2=C(CC(=O)CC(C)O)C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C=C2O1	3654.4	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,2TMS,isomer #13	CC1=CC(=O)C2=C(CC(=O)CC(C)O)C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C=C2O1	3655.9	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,2TMS,isomer #14	CC1=CC(=O)C2=C(CC(=CC(C)O)O[Si](C)(C)C)C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C=C2O1	3706.0	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,2TMS,isomer #15	CC1=CC(=O)C2=C(C=C(CC(C)O)O[Si](C)(C)C)C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C=C2O1	3710.7	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,2TMS,isomer #16	CC1=CC(=O)C2=C(CC(=O)CC(C)O)C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C2O1	3668.9	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,2TMS,isomer #17	CC1=CC(=O)C2=C(CC(=CC(C)O)O[Si](C)(C)C)C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C=C2O1	3678.9	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,2TMS,isomer #18	CC1=CC(=O)C2=C(C=C(CC(C)O)O[Si](C)(C)C)C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C=C2O1	3684.6	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,2TMS,isomer #19	CC1=CC(=O)C2=C(CC(=CC(C)O)O[Si](C)(C)C)C=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C=C2O1	3710.6	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,2TMS,isomer #2	CC1=CC(=O)C2=C(CC(=O)CC(C)O[Si](C)(C)C)C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C=C2O1	3689.6	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,2TMS,isomer #20	CC1=CC(=O)C2=C(C=C(CC(C)O)O[Si](C)(C)C)C=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C=C2O1	3714.8	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,2TMS,isomer #3	CC1=CC(=O)C2=C(CC(=O)CC(C)O[Si](C)(C)C)C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C=C2O1	3670.5	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,2TMS,isomer #4	CC1=CC(=O)C2=C(CC(=O)CC(C)O[Si](C)(C)C)C=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C=C2O1	3680.3	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,2TMS,isomer #5	CC1=CC(=O)C2=C(CC(=CC(C)O[Si](C)(C)C)O[Si](C)(C)C)C=C(OC3OC(CO)C(O)C(O)C3O)C=C2O1	3762.2	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,2TMS,isomer #6	CC1=CC(=O)C2=C(C=C(CC(C)O[Si](C)(C)C)O[Si](C)(C)C)C=C(OC3OC(CO)C(O)C(O)C3O)C=C2O1	3793.8	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,2TMS,isomer #7	CC1=CC(=O)C2=C(CC(=O)CC(C)O)C=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C=C2O1	3671.5	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,2TMS,isomer #8	CC1=CC(=O)C2=C(CC(=O)CC(C)O)C=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C=C2O1	3660.1	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,2TMS,isomer #9	CC1=CC(=O)C2=C(CC(=O)CC(C)O)C=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C=C2O1	3665.5	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,3TMS,isomer #1	CC1=CC(=O)C2=C(CC(=O)CC(C)O[Si](C)(C)C)C=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C=C2O1	3592.2	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,3TMS,isomer #10	CC1=CC(=O)C2=C(CC(=O)CC(C)O[Si](C)(C)C)C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C2O1	3602.4	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,3TMS,isomer #11	CC1=CC(=O)C2=C(CC(=CC(C)O[Si](C)(C)C)O[Si](C)(C)C)C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C=C2O1	3647.4	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,3TMS,isomer #12	CC1=CC(=O)C2=C(C=C(CC(C)O[Si](C)(C)C)O[Si](C)(C)C)C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C=C2O1	3645.8	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,3TMS,isomer #13	CC1=CC(=O)C2=C(CC(=CC(C)O[Si](C)(C)C)O[Si](C)(C)C)C=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C=C2O1	3658.8	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,3TMS,isomer #14	CC1=CC(=O)C2=C(C=C(CC(C)O[Si](C)(C)C)O[Si](C)(C)C)C=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C=C2O1	3664.7	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,3TMS,isomer #15	CC1=CC(=O)C2=C(CC(=O)CC(C)O)C=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C=C2O1	3603.0	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,3TMS,isomer #16	CC1=CC(=O)C2=C(CC(=O)CC(C)O)C=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C=C2O1	3631.8	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,3TMS,isomer #17	CC1=CC(=O)C2=C(CC(=CC(C)O)O[Si](C)(C)C)C=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C=C2O1	3627.4	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,3TMS,isomer #18	CC1=CC(=O)C2=C(C=C(CC(C)O)O[Si](C)(C)C)C=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C=C2O1	3613.9	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,3TMS,isomer #19	CC1=CC(=O)C2=C(CC(=O)CC(C)O)C=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C2O1	3606.1	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,3TMS,isomer #2	CC1=CC(=O)C2=C(CC(=O)CC(C)O[Si](C)(C)C)C=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C=C2O1	3588.1	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,3TMS,isomer #20	CC1=CC(=O)C2=C(CC(=CC(C)O)O[Si](C)(C)C)C=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C=C2O1	3600.4	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,3TMS,isomer #21	CC1=CC(=O)C2=C(C=C(CC(C)O)O[Si](C)(C)C)C=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C=C2O1	3603.6	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,3TMS,isomer #22	CC1=CC(=O)C2=C(CC(=CC(C)O)O[Si](C)(C)C)C=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C=C2O1	3640.3	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,3TMS,isomer #23	CC1=CC(=O)C2=C(C=C(CC(C)O)O[Si](C)(C)C)C=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C=C2O1	3630.4	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,3TMS,isomer #24	CC1=CC(=O)C2=C(CC(=O)CC(C)O)C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C2O1	3609.7	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,3TMS,isomer #25	CC1=CC(=O)C2=C(CC(=CC(C)O)O[Si](C)(C)C)C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C=C2O1	3635.1	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,3TMS,isomer #26	CC1=CC(=O)C2=C(C=C(CC(C)O)O[Si](C)(C)C)C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C=C2O1	3618.5	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,3TMS,isomer #27	CC1=CC(=O)C2=C(CC(=CC(C)O)O[Si](C)(C)C)C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C=C2O1	3643.2	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,3TMS,isomer #28	CC1=CC(=O)C2=C(C=C(CC(C)O)O[Si](C)(C)C)C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C=C2O1	3623.1	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,3TMS,isomer #29	CC1=CC(=O)C2=C(CC(=CC(C)O)O[Si](C)(C)C)C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C2O1	3649.7	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,3TMS,isomer #3	CC1=CC(=O)C2=C(CC(=O)CC(C)O[Si](C)(C)C)C=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C=C2O1	3591.3	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,3TMS,isomer #30	CC1=CC(=O)C2=C(C=C(CC(C)O)O[Si](C)(C)C)C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C2O1	3632.3	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,3TMS,isomer #4	CC1=CC(=O)C2=C(CC(=CC(C)O[Si](C)(C)C)O[Si](C)(C)C)C=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C=C2O1	3627.0	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,3TMS,isomer #5	CC1=CC(=O)C2=C(C=C(CC(C)O[Si](C)(C)C)O[Si](C)(C)C)C=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C=C2O1	3636.4	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,3TMS,isomer #6	CC1=CC(=O)C2=C(CC(=O)CC(C)O[Si](C)(C)C)C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C=C2O1	3594.6	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,3TMS,isomer #7	CC1=CC(=O)C2=C(CC(=O)CC(C)O[Si](C)(C)C)C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C=C2O1	3593.1	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,3TMS,isomer #8	CC1=CC(=O)C2=C(CC(=CC(C)O[Si](C)(C)C)O[Si](C)(C)C)C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C=C2O1	3663.5	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,3TMS,isomer #9	CC1=CC(=O)C2=C(C=C(CC(C)O[Si](C)(C)C)O[Si](C)(C)C)C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C=C2O1	3665.2	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,4TMS,isomer #1	CC1=CC(=O)C2=C(CC(=O)CC(C)O[Si](C)(C)C)C=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C=C2O1	3573.3	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,4TMS,isomer #10	CC1=CC(=O)C2=C(CC(=O)CC(C)O[Si](C)(C)C)C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C2O1	3550.2	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,4TMS,isomer #11	CC1=CC(=O)C2=C(CC(=CC(C)O[Si](C)(C)C)O[Si](C)(C)C)C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C=C2O1	3595.2	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,4TMS,isomer #12	CC1=CC(=O)C2=C(C=C(CC(C)O[Si](C)(C)C)O[Si](C)(C)C)C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C=C2O1	3606.3	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,4TMS,isomer #13	CC1=CC(=O)C2=C(CC(=CC(C)O[Si](C)(C)C)O[Si](C)(C)C)C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C=C2O1	3608.4	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,4TMS,isomer #14	CC1=CC(=O)C2=C(C=C(CC(C)O[Si](C)(C)C)O[Si](C)(C)C)C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C=C2O1	3619.5	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,4TMS,isomer #15	CC1=CC(=O)C2=C(CC(=CC(C)O[Si](C)(C)C)O[Si](C)(C)C)C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C2O1	3607.8	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,4TMS,isomer #16	CC1=CC(=O)C2=C(C=C(CC(C)O[Si](C)(C)C)O[Si](C)(C)C)C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C2O1	3615.6	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,4TMS,isomer #17	CC1=CC(=O)C2=C(CC(=O)CC(C)O)C=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C2O1	3617.9	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,4TMS,isomer #18	CC1=CC(=O)C2=C(CC(=CC(C)O)O[Si](C)(C)C)C=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C=C2O1	3606.7	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,4TMS,isomer #19	CC1=CC(=O)C2=C(C=C(CC(C)O)O[Si](C)(C)C)C=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C=C2O1	3604.2	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,4TMS,isomer #2	CC1=CC(=O)C2=C(CC(=O)CC(C)O[Si](C)(C)C)C=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C=C2O1	3610.7	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,4TMS,isomer #20	CC1=CC(=O)C2=C(CC(=CC(C)O)O[Si](C)(C)C)C=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C=C2O1	3641.8	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,4TMS,isomer #21	CC1=CC(=O)C2=C(C=C(CC(C)O)O[Si](C)(C)C)C=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C=C2O1	3643.2	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,4TMS,isomer #22	CC1=CC(=O)C2=C(CC(=CC(C)O)O[Si](C)(C)C)C=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C2O1	3611.6	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,4TMS,isomer #23	CC1=CC(=O)C2=C(C=C(CC(C)O)O[Si](C)(C)C)C=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C2O1	3612.8	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,4TMS,isomer #24	CC1=CC(=O)C2=C(CC(=CC(C)O)O[Si](C)(C)C)C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C2O1	3605.9	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,4TMS,isomer #25	CC1=CC(=O)C2=C(C=C(CC(C)O)O[Si](C)(C)C)C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C2O1	3601.3	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,4TMS,isomer #3	CC1=CC(=O)C2=C(CC(=CC(C)O[Si](C)(C)C)O[Si](C)(C)C)C=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C=C2O1	3601.4	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,4TMS,isomer #4	CC1=CC(=O)C2=C(C=C(CC(C)O[Si](C)(C)C)O[Si](C)(C)C)C=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C=C2O1	3604.1	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,4TMS,isomer #5	CC1=CC(=O)C2=C(CC(=O)CC(C)O[Si](C)(C)C)C=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C2O1	3574.9	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,4TMS,isomer #6	CC1=CC(=O)C2=C(CC(=CC(C)O[Si](C)(C)C)O[Si](C)(C)C)C=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C=C2O1	3587.3	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,4TMS,isomer #7	CC1=CC(=O)C2=C(C=C(CC(C)O[Si](C)(C)C)O[Si](C)(C)C)C=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C=C2O1	3601.0	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,4TMS,isomer #8	CC1=CC(=O)C2=C(CC(=CC(C)O[Si](C)(C)C)O[Si](C)(C)C)C=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C=C2O1	3611.2	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,4TMS,isomer #9	CC1=CC(=O)C2=C(C=C(CC(C)O[Si](C)(C)C)O[Si](C)(C)C)C=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C=C2O1	3613.8	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,5TMS,isomer #1	CC1=CC(=O)C2=C(CC(=O)CC(C)O[Si](C)(C)C)C=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C2O1	3592.1	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,5TMS,isomer #10	CC1=CC(=O)C2=C(CC(=CC(C)O)O[Si](C)(C)C)C=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C2O1	3627.5	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,5TMS,isomer #11	CC1=CC(=O)C2=C(C=C(CC(C)O)O[Si](C)(C)C)C=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C2O1	3635.2	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,5TMS,isomer #2	CC1=CC(=O)C2=C(CC(=CC(C)O[Si](C)(C)C)O[Si](C)(C)C)C=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C=C2O1	3586.4	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,5TMS,isomer #3	CC1=CC(=O)C2=C(C=C(CC(C)O[Si](C)(C)C)O[Si](C)(C)C)C=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C=C2O1	3602.9	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,5TMS,isomer #4	CC1=CC(=O)C2=C(CC(=CC(C)O[Si](C)(C)C)O[Si](C)(C)C)C=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C=C2O1	3622.1	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,5TMS,isomer #5	CC1=CC(=O)C2=C(C=C(CC(C)O[Si](C)(C)C)O[Si](C)(C)C)C=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C=C2O1	3643.0	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,5TMS,isomer #6	CC1=CC(=O)C2=C(CC(=CC(C)O[Si](C)(C)C)O[Si](C)(C)C)C=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C2O1	3590.6	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,5TMS,isomer #7	CC1=CC(=O)C2=C(C=C(CC(C)O[Si](C)(C)C)O[Si](C)(C)C)C=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C2O1	3613.1	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,5TMS,isomer #8	CC1=CC(=O)C2=C(CC(=CC(C)O[Si](C)(C)C)O[Si](C)(C)C)C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C2O1	3556.7	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,5TMS,isomer #9	CC1=CC(=O)C2=C(C=C(CC(C)O[Si](C)(C)C)O[Si](C)(C)C)C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C2O1	3574.1	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,6TMS,isomer #1	CC1=CC(=O)C2=C(CC(=CC(C)O[Si](C)(C)C)O[Si](C)(C)C)C=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C2O1	3591.8	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,6TMS,isomer #1	CC1=CC(=O)C2=C(CC(=CC(C)O[Si](C)(C)C)O[Si](C)(C)C)C=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C2O1	3437.0	Standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,6TMS,isomer #2	CC1=CC(=O)C2=C(C=C(CC(C)O[Si](C)(C)C)O[Si](C)(C)C)C=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C2O1	3626.1	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,6TMS,isomer #2	CC1=CC(=O)C2=C(C=C(CC(C)O[Si](C)(C)C)O[Si](C)(C)C)C=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C2O1	3495.0	Standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,1TBDMS,isomer #1	CC1=CC(=O)C2=C(CC(=O)CC(C)O[Si](C)(C)C(C)(C)C)C=C(OC3OC(CO)C(O)C(O)C3O)C=C2O1	4004.3	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,1TBDMS,isomer #2	CC1=CC(=O)C2=C(CC(=O)CC(C)O)C=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C=C2O1	3949.3	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,1TBDMS,isomer #3	CC1=CC(=O)C2=C(CC(=O)CC(C)O)C=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C=C2O1	3992.9	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,1TBDMS,isomer #4	CC1=CC(=O)C2=C(CC(=O)CC(C)O)C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C=C2O1	3980.4	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,1TBDMS,isomer #5	CC1=CC(=O)C2=C(CC(=O)CC(C)O)C=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C=C2O1	3976.2	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,1TBDMS,isomer #6	CC1=CC(=O)C2=C(C=C(CC(C)O)O[Si](C)(C)C(C)(C)C)C=C(OC3OC(CO)C(O)C(O)C3O)C=C2O1	4053.0	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,1TBDMS,isomer #7	CC1=CC(=O)C2=C(CC(=CC(C)O)O[Si](C)(C)C(C)(C)C)C=C(OC3OC(CO)C(O)C(O)C3O)C=C2O1	4033.3	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,2TBDMS,isomer #1	CC1=CC(=O)C2=C(CC(=O)CC(C)O[Si](C)(C)C(C)(C)C)C=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C=C2O1	4150.7	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,2TBDMS,isomer #10	CC1=CC(=O)C2=C(CC(=CC(C)O)O[Si](C)(C)C(C)(C)C)C=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C=C2O1	4142.2	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,2TBDMS,isomer #11	CC1=CC(=O)C2=C(C=C(CC(C)O)O[Si](C)(C)C(C)(C)C)C=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C=C2O1	4155.2	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,2TBDMS,isomer #12	CC1=CC(=O)C2=C(CC(=O)CC(C)O)C=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C=C2O1	4110.4	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,2TBDMS,isomer #13	CC1=CC(=O)C2=C(CC(=O)CC(C)O)C=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C=C2O1	4119.4	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,2TBDMS,isomer #14	CC1=CC(=O)C2=C(CC(=CC(C)O)O[Si](C)(C)C(C)(C)C)C=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C=C2O1	4161.9	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,2TBDMS,isomer #15	CC1=CC(=O)C2=C(C=C(CC(C)O)O[Si](C)(C)C(C)(C)C)C=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C=C2O1	4175.5	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,2TBDMS,isomer #16	CC1=CC(=O)C2=C(CC(=O)CC(C)O)C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C=C2O1	4126.6	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,2TBDMS,isomer #17	CC1=CC(=O)C2=C(CC(=CC(C)O)O[Si](C)(C)C(C)(C)C)C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C=C2O1	4143.2	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,2TBDMS,isomer #18	CC1=CC(=O)C2=C(C=C(CC(C)O)O[Si](C)(C)C(C)(C)C)C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C=C2O1	4165.2	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,2TBDMS,isomer #19	CC1=CC(=O)C2=C(CC(=CC(C)O)O[Si](C)(C)C(C)(C)C)C=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C=C2O1	4153.9	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,2TBDMS,isomer #2	CC1=CC(=O)C2=C(CC(=O)CC(C)O[Si](C)(C)C(C)(C)C)C=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C=C2O1	4188.7	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,2TBDMS,isomer #20	CC1=CC(=O)C2=C(C=C(CC(C)O)O[Si](C)(C)C(C)(C)C)C=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C=C2O1	4168.1	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,2TBDMS,isomer #3	CC1=CC(=O)C2=C(CC(=O)CC(C)O[Si](C)(C)C(C)(C)C)C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C=C2O1	4168.8	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,2TBDMS,isomer #4	CC1=CC(=O)C2=C(CC(=O)CC(C)O[Si](C)(C)C(C)(C)C)C=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C=C2O1	4164.0	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,2TBDMS,isomer #5	CC1=CC(=O)C2=C(CC(=CC(C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=C(OC3OC(CO)C(O)C(O)C3O)C=C2O1	4259.6	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,2TBDMS,isomer #6	CC1=CC(=O)C2=C(C=C(CC(C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=C(OC3OC(CO)C(O)C(O)C3O)C=C2O1	4279.4	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,2TBDMS,isomer #7	CC1=CC(=O)C2=C(CC(=O)CC(C)O)C=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C=C2O1	4119.2	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,2TBDMS,isomer #8	CC1=CC(=O)C2=C(CC(=O)CC(C)O)C=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C=C2O1	4106.9	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,2TBDMS,isomer #9	CC1=CC(=O)C2=C(CC(=O)CC(C)O)C=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C=C2O1	4110.6	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,3TBDMS,isomer #1	CC1=CC(=O)C2=C(CC(=O)CC(C)O[Si](C)(C)C(C)(C)C)C=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C=C2O1	4306.0	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,3TBDMS,isomer #10	CC1=CC(=O)C2=C(CC(=O)CC(C)O[Si](C)(C)C(C)(C)C)C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C=C2O1	4315.4	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,3TBDMS,isomer #11	CC1=CC(=O)C2=C(CC(=CC(C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C=C2O1	4379.8	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,3TBDMS,isomer #12	CC1=CC(=O)C2=C(C=C(CC(C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C=C2O1	4384.0	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,3TBDMS,isomer #13	CC1=CC(=O)C2=C(CC(=CC(C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C=C2O1	4359.1	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,3TBDMS,isomer #14	CC1=CC(=O)C2=C(C=C(CC(C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C=C2O1	4360.2	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,3TBDMS,isomer #15	CC1=CC(=O)C2=C(CC(=O)CC(C)O)C=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C=C2O1	4288.6	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,3TBDMS,isomer #16	CC1=CC(=O)C2=C(CC(=O)CC(C)O)C=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C=C2O1	4299.8	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,3TBDMS,isomer #17	CC1=CC(=O)C2=C(CC(=CC(C)O)O[Si](C)(C)C(C)(C)C)C=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C=C2O1	4285.4	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,3TBDMS,isomer #18	CC1=CC(=O)C2=C(C=C(CC(C)O)O[Si](C)(C)C(C)(C)C)C=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C=C2O1	4296.3	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,3TBDMS,isomer #19	CC1=CC(=O)C2=C(CC(=O)CC(C)O)C=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C=C2O1	4282.0	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,3TBDMS,isomer #2	CC1=CC(=O)C2=C(CC(=O)CC(C)O[Si](C)(C)C(C)(C)C)C=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C=C2O1	4309.0	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,3TBDMS,isomer #20	CC1=CC(=O)C2=C(CC(=CC(C)O)O[Si](C)(C)C(C)(C)C)C=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C=C2O1	4283.4	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,3TBDMS,isomer #21	CC1=CC(=O)C2=C(C=C(CC(C)O)O[Si](C)(C)C(C)(C)C)C=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C=C2O1	4308.6	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,3TBDMS,isomer #22	CC1=CC(=O)C2=C(CC(=CC(C)O)O[Si](C)(C)C(C)(C)C)C=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C=C2O1	4280.5	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,3TBDMS,isomer #23	CC1=CC(=O)C2=C(C=C(CC(C)O)O[Si](C)(C)C(C)(C)C)C=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C=C2O1	4298.9	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,3TBDMS,isomer #24	CC1=CC(=O)C2=C(CC(=O)CC(C)O)C=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C=C2O1	4274.9	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,3TBDMS,isomer #25	CC1=CC(=O)C2=C(CC(=CC(C)O)O[Si](C)(C)C(C)(C)C)C=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C=C2O1	4286.7	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,3TBDMS,isomer #26	CC1=CC(=O)C2=C(C=C(CC(C)O)O[Si](C)(C)C(C)(C)C)C=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C=C2O1	4306.8	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,3TBDMS,isomer #27	CC1=CC(=O)C2=C(CC(=CC(C)O)O[Si](C)(C)C(C)(C)C)C=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C=C2O1	4292.0	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,3TBDMS,isomer #28	CC1=CC(=O)C2=C(C=C(CC(C)O)O[Si](C)(C)C(C)(C)C)C=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C=C2O1	4306.1	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,3TBDMS,isomer #29	CC1=CC(=O)C2=C(CC(=CC(C)O)O[Si](C)(C)C(C)(C)C)C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C=C2O1	4297.2	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,3TBDMS,isomer #3	CC1=CC(=O)C2=C(CC(=O)CC(C)O[Si](C)(C)C(C)(C)C)C=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C=C2O1	4288.4	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,3TBDMS,isomer #30	CC1=CC(=O)C2=C(C=C(CC(C)O)O[Si](C)(C)C(C)(C)C)C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C=C2O1	4317.6	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,3TBDMS,isomer #4	CC1=CC(=O)C2=C(CC(=CC(C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C=C2O1	4351.2	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,3TBDMS,isomer #5	CC1=CC(=O)C2=C(C=C(CC(C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C=C2O1	4355.5	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,3TBDMS,isomer #6	CC1=CC(=O)C2=C(CC(=O)CC(C)O[Si](C)(C)C(C)(C)C)C=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C=C2O1	4303.1	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,3TBDMS,isomer #7	CC1=CC(=O)C2=C(CC(=O)CC(C)O[Si](C)(C)C(C)(C)C)C=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C=C2O1	4304.8	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,3TBDMS,isomer #8	CC1=CC(=O)C2=C(CC(=CC(C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C=C2O1	4379.7	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,3TBDMS,isomer #9	CC1=CC(=O)C2=C(C=C(CC(C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C=C2O1	4375.1	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,4TBDMS,isomer #1	CC1=CC(=O)C2=C(CC(=O)CC(C)O[Si](C)(C)C(C)(C)C)C=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C=C2O1	4478.1	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,4TBDMS,isomer #10	CC1=CC(=O)C2=C(CC(=O)CC(C)O[Si](C)(C)C(C)(C)C)C=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C=C2O1	4448.6	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,4TBDMS,isomer #11	CC1=CC(=O)C2=C(CC(=CC(C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C=C2O1	4484.6	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,4TBDMS,isomer #12	CC1=CC(=O)C2=C(C=C(CC(C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C=C2O1	4493.3	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,4TBDMS,isomer #13	CC1=CC(=O)C2=C(CC(=CC(C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C=C2O1	4483.3	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,4TBDMS,isomer #14	CC1=CC(=O)C2=C(C=C(CC(C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C=C2O1	4491.1	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,4TBDMS,isomer #15	CC1=CC(=O)C2=C(CC(=CC(C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C=C2O1	4491.7	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,4TBDMS,isomer #16	CC1=CC(=O)C2=C(C=C(CC(C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C=C2O1	4505.3	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,4TBDMS,isomer #17	CC1=CC(=O)C2=C(CC(=O)CC(C)O)C=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C=C2O1	4479.6	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,4TBDMS,isomer #18	CC1=CC(=O)C2=C(CC(=CC(C)O)O[Si](C)(C)C(C)(C)C)C=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C=C2O1	4448.4	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,4TBDMS,isomer #19	CC1=CC(=O)C2=C(C=C(CC(C)O)O[Si](C)(C)C(C)(C)C)C=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C=C2O1	4470.2	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,4TBDMS,isomer #2	CC1=CC(=O)C2=C(CC(=O)CC(C)O[Si](C)(C)C(C)(C)C)C=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C=C2O1	4501.1	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,4TBDMS,isomer #20	CC1=CC(=O)C2=C(CC(=CC(C)O)O[Si](C)(C)C(C)(C)C)C=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C=C2O1	4483.3	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,4TBDMS,isomer #21	CC1=CC(=O)C2=C(C=C(CC(C)O)O[Si](C)(C)C(C)(C)C)C=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C=C2O1	4512.4	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,4TBDMS,isomer #22	CC1=CC(=O)C2=C(CC(=CC(C)O)O[Si](C)(C)C(C)(C)C)C=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C=C2O1	4451.3	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,4TBDMS,isomer #23	CC1=CC(=O)C2=C(C=C(CC(C)O)O[Si](C)(C)C(C)(C)C)C=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C=C2O1	4473.9	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,4TBDMS,isomer #24	CC1=CC(=O)C2=C(CC(=CC(C)O)O[Si](C)(C)C(C)(C)C)C=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C=C2O1	4430.5	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,4TBDMS,isomer #25	CC1=CC(=O)C2=C(C=C(CC(C)O)O[Si](C)(C)C(C)(C)C)C=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C=C2O1	4447.8	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,4TBDMS,isomer #3	CC1=CC(=O)C2=C(CC(=CC(C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C=C2O1	4484.3	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,4TBDMS,isomer #4	CC1=CC(=O)C2=C(C=C(CC(C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C=C2O1	4489.3	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,4TBDMS,isomer #5	CC1=CC(=O)C2=C(CC(=O)CC(C)O[Si](C)(C)C(C)(C)C)C=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C=C2O1	4468.5	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,4TBDMS,isomer #6	CC1=CC(=O)C2=C(CC(=CC(C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C=C2O1	4494.6	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,4TBDMS,isomer #7	CC1=CC(=O)C2=C(C=C(CC(C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C=C2O1	4507.6	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,4TBDMS,isomer #8	CC1=CC(=O)C2=C(CC(=CC(C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C=C2O1	4480.1	Semi standard non polar	33892256
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside,4TBDMS,isomer #9	CC1=CC(=O)C2=C(C=C(CC(C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C=C2O1	4484.6	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 - 7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-059i-9715500000-69d8bf637b22c19477aa	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside GC-MS (3 TMS) - 70eV, Positive	splash10-000i-4931148000-17b12e228d61bb03105c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside 10V, Positive-QTOF	splash10-05fr-0081900000-736c845f48553081f16a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside 20V, Positive-QTOF	splash10-0a4i-1190100000-b6dcb80d70a4c9312987	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside 40V, Positive-QTOF	splash10-0a4i-3390000000-f209d080fdc31e96717f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside 10V, Negative-QTOF	splash10-002r-1264900000-925271ed8db8fb4bb246	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside 20V, Negative-QTOF	splash10-056r-2191200000-0b075475c555928bf80c	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside 40V, Negative-QTOF	splash10-0a7i-4190000000-a7c009276d72e3557863	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside 10V, Negative-QTOF	splash10-0a70-0190200000-6494f71c85b24b15e07f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside 20V, Negative-QTOF	splash10-0a70-2394300000-fe28c1a389ad3507541b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside 40V, Negative-QTOF	splash10-0a6r-3390000000-a6020ea49fe9b119d02f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside 10V, Positive-QTOF	splash10-0550-0191600000-9fd6614d1b3b894afc06	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside 20V, Positive-QTOF	splash10-0a6r-0692300000-e12431457f270f4b99bb	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside 40V, Positive-QTOF	splash10-0ukj-8689000000-2e1b04d9b42d0ef6b714	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	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

FDB013231

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14524534

PDB ID

Not Available

ChEBI ID

168903

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside (HMDB0034698)

MOL for HMDB0034698 (7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside)

3D MOL for HMDB0034698 (7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside)

3D SDF for HMDB0034698 (7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside)

3D-SDF for HMDB0034698 (7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside)

PDB for HMDB0034698 (7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside)

3D PDB for HMDB0034698 (7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside)

SMILES for HMDB0034698 (7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside)

INCHI for HMDB0034698 (7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside)

Structure for HMDB0034698 (7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside)

3D Structure for HMDB0034698 (7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra