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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 07:04:03 UTC

Update Date

2021-09-23 07:04:03 UTC

HMDB ID

HMDB0302151

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Quercetin 7-glucoside

Description

Quercetin 7-glucoside, also known as quercimeritrin, is a member of the class of compounds known as flavonoid-7-o-glycosides. Flavonoid-7-o-glycosides are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Quercetin 7-glucoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Quercetin 7-glucoside can be found in a number of food items such as roman camomile, okra, dandelion, and cottonseed, which makes quercetin 7-glucoside a potential biomarker for the consumption of these food products.

Structure

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


  Mrv0541 02241220292D          

 33 36  0  0  1  0            999 V2000
   -5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    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   -1.6500    0.0000 C   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
    0.7145   -1.2375    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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    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
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   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
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  7 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  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
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 16 23  1  0  0  0  0
 15 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 11 26  1  0  0  0  0
 26 27  2  0  0  0  0
  5 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
  3 32  1  0  0  0  0
 32 33  1  6  0  0  0
M  END

HMDB0302151
     RDKit          3D
Quercetin 7-glucoside
 53 56  0  0  0  0  0  0  0  0999 V2000
    2.8202   -3.5367   -1.4182 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7534   -2.3820   -0.9598 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9230   -1.6671   -0.6647 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1121   -2.2942   -0.9030 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9040   -0.4017   -0.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0883    0.4094    0.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8836    1.6930    0.6803 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8801    2.5414    1.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1923    2.1403    0.8793 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2361    3.0048    1.2327 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4365    0.8829    0.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7425    0.4741    0.2310 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3805    0.0234    0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7005    0.1198    0.0345 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5860   -0.5051   -0.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3804    0.1175    0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8346   -0.5103   -0.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9506    0.2208    0.0315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2955   -0.1519   -0.1290 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8544    0.7033   -1.0483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1804    0.9619   -0.9176 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4085    2.3188   -0.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7676    2.6049   -0.1653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9228   -0.1349   -0.2146 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6804   -1.3239   -0.8999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4233   -0.3082    1.1938 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0739    0.5833    2.0541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9333   -0.1115    1.2293 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3920   -1.1873    1.9601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8703   -1.7686   -0.7494 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3335   -2.4487   -1.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2447   -3.7151   -1.5130 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5386   -1.8002   -0.7397 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1355   -3.2249   -1.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8625    2.0152    0.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6561    3.5265    1.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0218    3.9095    1.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9608   -0.4340   -0.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6245   -0.9430   -0.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4162    1.1310    0.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3772   -1.1762   -0.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6165    1.0164   -1.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0181    3.0687   -1.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8735    2.4983    0.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8647    3.5883   -0.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0120    0.0167   -0.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8816   -2.1169   -0.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7116   -1.3289    1.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0210    0.7096    1.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6554    0.7992    1.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3657   -0.9975    2.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7730   -2.2857   -0.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9440   -4.3244   -1.7489 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
  3  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
  5 14  1  0
 14 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
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 17 30  2  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 33  2  1  0
 13  6  1  0
 33 15  1  0
 28 19  1  0
  4 34  1  0
  7 35  1  0
  8 36  1  0
 10 37  1  0
 12 38  1  0
 13 39  1  0
 16 40  1  0
 19 41  1  6
 21 42  1  6
 22 43  1  0
 22 44  1  0
 23 45  1  0
 24 46  1  1
 25 47  1  0
 26 48  1  1
 27 49  1  0
 28 50  1  1
 29 51  1  0
 30 52  1  0
 32 53  1  0
M  END


  Mrv0541 02241220292D          

 33 36  0  0  1  0            999 V2000
   -5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    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   -1.6500    0.0000 C   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
    0.7145   -1.2375    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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    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
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   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
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  7 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  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
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 16 23  1  0  0  0  0
 15 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 11 26  1  0  0  0  0
 26 27  2  0  0  0  0
  5 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
  3 32  1  0  0  0  0
 32 33  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0302151

> <DATABASE_NAME>
hmdb

> <SMILES>
OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C(O)=C(OC3=C2)C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O12/c22-6-13-15(26)17(28)19(30)21(33-13)31-8-4-11(25)14-12(5-8)32-20(18(29)16(14)27)7-1-2-9(23)10(24)3-7/h1-5,13,15,17,19,21-26,28-30H,6H2/t13-,15-,17+,19-,21-/m1/s1

> <INCHI_KEY>
BBFYUPYFXSSMNV-HMGRVEAOSA-N

> <FORMULA>
C21H20O12

> <MOLECULAR_WEIGHT>
464.3763

> <EXACT_MASS>
464.095476104

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
43.88668624522985

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

> <ALOGPS_LOGP>
0.62

> <JCHEM_LOGP>
-0.11176862933333384

> <ALOGPS_LOGS>
-2.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.689004474728105

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.977511634503765

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092343758667

> <JCHEM_POLAR_SURFACE_AREA>
206.59999999999997

> <JCHEM_REFRACTIVITY>
109.0066

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.61e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
quercimeritrin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302151
     RDKit          3D
Quercetin 7-glucoside
 53 56  0  0  0  0  0  0  0  0999 V2000
    2.8202   -3.5367   -1.4182 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7534   -2.3820   -0.9598 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9230   -1.6671   -0.6647 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1121   -2.2942   -0.9030 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9040   -0.4017   -0.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0883    0.4094    0.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8836    1.6930    0.6803 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8801    2.5414    1.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1923    2.1403    0.8793 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2361    3.0048    1.2327 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4365    0.8829    0.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7425    0.4741    0.2310 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3805    0.0234    0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7005    0.1198    0.0345 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5860   -0.5051   -0.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3804    0.1175    0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8346   -0.5103   -0.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9506    0.2208    0.0315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2955   -0.1519   -0.1290 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8544    0.7033   -1.0483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1804    0.9619   -0.9176 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4085    2.3188   -0.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7676    2.6049   -0.1653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9228   -0.1349   -0.2146 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6804   -1.3239   -0.8999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4233   -0.3082    1.1938 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0739    0.5833    2.0541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9333   -0.1115    1.2293 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3920   -1.1873    1.9601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8703   -1.7686   -0.7494 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3335   -2.4487   -1.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2447   -3.7151   -1.5130 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5386   -1.8002   -0.7397 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1355   -3.2249   -1.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8625    2.0152    0.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6561    3.5265    1.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0218    3.9095    1.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9608   -0.4340   -0.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6245   -0.9430   -0.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4162    1.1310    0.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3772   -1.1762   -0.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6165    1.0164   -1.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0181    3.0687   -1.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8735    2.4983    0.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8647    3.5883   -0.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0120    0.0167   -0.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8816   -2.1169   -0.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7116   -1.3289    1.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0210    0.7096    1.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6554    0.7992    1.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3657   -0.9975    2.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7730   -2.2857   -0.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9440   -4.3244   -1.7489 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
  3  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
  5 14  1  0
 14 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
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 17 30  2  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 33  2  1  0
 13  6  1  0
 33 15  1  0
 28 19  1  0
  4 34  1  0
  7 35  1  0
  8 36  1  0
 10 37  1  0
 12 38  1  0
 13 39  1  0
 16 40  1  0
 19 41  1  6
 21 42  1  6
 22 43  1  0
 22 44  1  0
 23 45  1  0
 24 46  1  1
 25 47  1  0
 26 48  1  1
 27 49  1  0
 28 50  1  1
 29 51  1  0
 30 52  1  0
 32 53  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      -9.336  -0.770   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -8.002   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -5.335   0.000   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -8.002  -3.080   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   32                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   28                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   13                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   26                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12    7                                                       
CONECT   14   12   15                                                       
CONECT   15   14   16   24                                                  
CONECT   16   15   17   23                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   16                                                       
CONECT   24   15   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   11   27                                                  
CONECT   27   26                                                            
CONECT   28    5   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30    3   33                                                  
CONECT   33   32                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

COMPND    HMDB0302151
HETATM    1  O1  UNL     1       2.820  -3.537  -1.418  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.753  -2.382  -0.960  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.923  -1.667  -0.665  1.00  0.00           C  
HETATM    4  O2  UNL     1       5.112  -2.294  -0.903  1.00  0.00           O  
HETATM    5  C3  UNL     1       3.904  -0.402  -0.162  1.00  0.00           C  
HETATM    6  C4  UNL     1       5.088   0.409   0.172  1.00  0.00           C  
HETATM    7  C5  UNL     1       4.884   1.693   0.680  1.00  0.00           C  
HETATM    8  C6  UNL     1       5.880   2.541   1.027  1.00  0.00           C  
HETATM    9  C7  UNL     1       7.192   2.140   0.879  1.00  0.00           C  
HETATM   10  O3  UNL     1       8.236   3.005   1.233  1.00  0.00           O  
HETATM   11  C8  UNL     1       7.437   0.883   0.382  1.00  0.00           C  
HETATM   12  O4  UNL     1       8.743   0.474   0.231  1.00  0.00           O  
HETATM   13  C9  UNL     1       6.380   0.023   0.030  1.00  0.00           C  
HETATM   14  O5  UNL     1       2.700   0.120   0.034  1.00  0.00           O  
HETATM   15  C10 UNL     1       1.586  -0.505  -0.224  1.00  0.00           C  
HETATM   16  C11 UNL     1       0.380   0.117   0.012  1.00  0.00           C  
HETATM   17  C12 UNL     1      -0.835  -0.510  -0.249  1.00  0.00           C  
HETATM   18  O6  UNL     1      -1.951   0.221   0.032  1.00  0.00           O  
HETATM   19  C13 UNL     1      -3.295  -0.152  -0.129  1.00  0.00           C  
HETATM   20  O7  UNL     1      -3.854   0.703  -1.048  1.00  0.00           O  
HETATM   21  C14 UNL     1      -5.180   0.962  -0.918  1.00  0.00           C  
HETATM   22  C15 UNL     1      -5.409   2.319  -0.309  1.00  0.00           C  
HETATM   23  O8  UNL     1      -6.768   2.605  -0.165  1.00  0.00           O  
HETATM   24  C16 UNL     1      -5.923  -0.135  -0.215  1.00  0.00           C  
HETATM   25  O9  UNL     1      -5.680  -1.324  -0.900  1.00  0.00           O  
HETATM   26  C17 UNL     1      -5.423  -0.308   1.194  1.00  0.00           C  
HETATM   27  O10 UNL     1      -6.074   0.583   2.054  1.00  0.00           O  
HETATM   28  C18 UNL     1      -3.933  -0.111   1.229  1.00  0.00           C  
HETATM   29  O11 UNL     1      -3.392  -1.187   1.960  1.00  0.00           O  
HETATM   30  C19 UNL     1      -0.870  -1.769  -0.749  1.00  0.00           C  
HETATM   31  C20 UNL     1       0.333  -2.449  -1.009  1.00  0.00           C  
HETATM   32  O12 UNL     1       0.245  -3.715  -1.513  1.00  0.00           O  
HETATM   33  C21 UNL     1       1.539  -1.800  -0.740  1.00  0.00           C  
HETATM   34  H1  UNL     1       5.135  -3.225  -1.273  1.00  0.00           H  
HETATM   35  H2  UNL     1       3.863   2.015   0.799  1.00  0.00           H  
HETATM   36  H3  UNL     1       5.656   3.526   1.417  1.00  0.00           H  
HETATM   37  H4  UNL     1       8.022   3.909   1.590  1.00  0.00           H  
HETATM   38  H5  UNL     1       8.961  -0.434  -0.128  1.00  0.00           H  
HETATM   39  H6  UNL     1       6.625  -0.943  -0.352  1.00  0.00           H  
HETATM   40  H7  UNL     1       0.416   1.131   0.415  1.00  0.00           H  
HETATM   41  H8  UNL     1      -3.377  -1.176  -0.537  1.00  0.00           H  
HETATM   42  H9  UNL     1      -5.617   1.016  -1.960  1.00  0.00           H  
HETATM   43  H10 UNL     1      -5.018   3.069  -1.058  1.00  0.00           H  
HETATM   44  H11 UNL     1      -4.873   2.498   0.622  1.00  0.00           H  
HETATM   45  H12 UNL     1      -6.865   3.588  -0.207  1.00  0.00           H  
HETATM   46  H13 UNL     1      -7.012   0.017  -0.216  1.00  0.00           H  
HETATM   47  H14 UNL     1      -5.882  -2.117  -0.337  1.00  0.00           H  
HETATM   48  H15 UNL     1      -5.712  -1.329   1.521  1.00  0.00           H  
HETATM   49  H16 UNL     1      -7.021   0.710   1.811  1.00  0.00           H  
HETATM   50  H17 UNL     1      -3.655   0.799   1.799  1.00  0.00           H  
HETATM   51  H18 UNL     1      -3.366  -0.998   2.920  1.00  0.00           H  
HETATM   52  H19 UNL     1      -1.773  -2.286  -0.963  1.00  0.00           H  
HETATM   53  H20 UNL     1       0.944  -4.324  -1.749  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   33
CONECT    3    4    5    5
CONECT    4   34
CONECT    5    6   14
CONECT    6    7    7   13
CONECT    7    8   35
CONECT    8    9    9   36
CONECT    9   10   11
CONECT   10   37
CONECT   11   12   13   13
CONECT   12   38
CONECT   13   39
CONECT   14   15
CONECT   15   16   16   33
CONECT   16   17   40
CONECT   17   18   30   30
CONECT   18   19
CONECT   19   20   28   41
CONECT   20   21
CONECT   21   22   24   42
CONECT   22   23   43   44
CONECT   23   45
CONECT   24   25   26   46
CONECT   25   47
CONECT   26   27   28   48
CONECT   27   49
CONECT   28   29   50
CONECT   29   51
CONECT   30   31   52
CONECT   31   32   33   33
CONECT   32   53
END

HMDB0302151
     RDKit          3D
Quercetin 7-glucoside
 53 56  0  0  0  0  0  0  0  0999 V2000
    2.8202   -3.5367   -1.4182 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7534   -2.3820   -0.9598 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9230   -1.6671   -0.6647 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1121   -2.2942   -0.9030 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9040   -0.4017   -0.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0883    0.4094    0.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8836    1.6930    0.6803 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8801    2.5414    1.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1923    2.1403    0.8793 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2361    3.0048    1.2327 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4365    0.8829    0.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7425    0.4741    0.2310 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3805    0.0234    0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7005    0.1198    0.0345 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5860   -0.5051   -0.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3804    0.1175    0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8346   -0.5103   -0.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9506    0.2208    0.0315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2955   -0.1519   -0.1290 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8544    0.7033   -1.0483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1804    0.9619   -0.9176 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4085    2.3188   -0.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7676    2.6049   -0.1653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9228   -0.1349   -0.2146 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6804   -1.3239   -0.8999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4233   -0.3082    1.1938 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0739    0.5833    2.0541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9333   -0.1115    1.2293 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3920   -1.1873    1.9601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8703   -1.7686   -0.7494 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3335   -2.4487   -1.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2447   -3.7151   -1.5130 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5386   -1.8002   -0.7397 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1355   -3.2249   -1.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8625    2.0152    0.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6561    3.5265    1.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0218    3.9095    1.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9608   -0.4340   -0.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6245   -0.9430   -0.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4162    1.1310    0.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3772   -1.1762   -0.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6165    1.0164   -1.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0181    3.0687   -1.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8735    2.4983    0.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8647    3.5883   -0.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0120    0.0167   -0.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8816   -2.1169   -0.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7116   -1.3289    1.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0210    0.7096    1.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6554    0.7992    1.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3657   -0.9975    2.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7730   -2.2857   -0.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9440   -4.3244   -1.7489 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
  3  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
  5 14  1  0
 14 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
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 17 30  2  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 33  2  1  0
 13  6  1  0
 33 15  1  0
 28 19  1  0
  4 34  1  0
  7 35  1  0
  8 36  1  0
 10 37  1  0
 12 38  1  0
 13 39  1  0
 16 40  1  0
 19 41  1  6
 21 42  1  6
 22 43  1  0
 22 44  1  0
 23 45  1  0
 24 46  1  1
 25 47  1  0
 26 48  1  1
 27 49  1  0
 28 50  1  1
 29 51  1  0
 30 52  1  0
 32 53  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-(3,4-Dihydroxyphenyl)-7-(beta-D-glucopyranosyloxy)-3,5-dihydroxy-4H-1-benzopyran-4-one	ChEBI
3,5-Dihydroxy-2-(3,4-dihydroxyphenyl)-7-(beta-D-glucopyranosyloxy)-4H-1-benzopyran-4-one	ChEBI
Quercetin 7-O-glucoside	ChEBI
Quercimeritrin	ChEBI
Quercimeritroside	ChEBI
2-(3,4-Dihydroxyphenyl)-7-(b-D-glucopyranosyloxy)-3,5-dihydroxy-4H-1-benzopyran-4-one	Generator
2-(3,4-Dihydroxyphenyl)-7-(β-D-glucopyranosyloxy)-3,5-dihydroxy-4H-1-benzopyran-4-one	Generator
3,5-Dihydroxy-2-(3,4-dihydroxyphenyl)-7-(b-D-glucopyranosyloxy)-4H-1-benzopyran-4-one	Generator
3,5-Dihydroxy-2-(3,4-dihydroxyphenyl)-7-(β-D-glucopyranosyloxy)-4H-1-benzopyran-4-one	Generator
Quercetin 7-O-b-D-glucoside	Generator
Quercetin 7-O-β-D-glucoside	Generator
Quercetin 7-O-beta-D-glucoside	KEGG

Chemical Formula

C₂₁H₂₀O₁₂

Average Molecular Weight

464.3763

Monoisotopic Molecular Weight

464.095476104

IUPAC Name

2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

Traditional Name

quercimeritrin

CAS Registry Number

Not Available

SMILES

OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C(O)=C(OC3=C2)C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C21H20O12/c22-6-13-15(26)17(28)19(30)21(33-13)31-8-4-11(25)14-12(5-8)32-20(18(29)16(14)27)7-1-2-9(23)10(24)3-7/h1-5,13,15,17,19,21-26,28-30H,6H2/t13-,15-,17+,19-,21-/m1/s1

InChI Key

BBFYUPYFXSSMNV-HMGRVEAOSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glycosides

Alternative Parents

Substituents

Flavonoid-7-o-glycoside
3-hydroxyflavone
Hydroxyflavonoid
3'-hydroxyflavonoid
3-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
Flavone
Phenolic glycoside
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Chromone
Benzopyran
1-benzopyran
Catechol
Phenol
Pyranone
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Pyran
Monosaccharide
Oxane
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Polyol
Acetal
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Primary alcohol
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

beta-D-glucoside (CHEBI:28529 )
monosaccharide derivative (CHEBI:28529 )
tetrahydroxyflavone (CHEBI:28529 )
flavonols (CHEBI:28529 )
quercetin O-glucoside (CHEBI:28529 )
flavonols (C12639 )
Flavones and Flavonols (C12639 )

Ontology

Not Available

Cottonseed (FooDB: FOOD00341)
Sunflower (FooDB: FOOD00086)

Vegetable

Other vegetable

Okra (FooDB: FOOD00420)

Fruit

Tropical fruit

Pomegranate (FooDB: FOOD00151)

Berry

Common grape (FooDB: FOOD00204)

Tea

Process

Not Available

Role

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.62	ALOGPS
logP	-0.11	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	7.98	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	206.6 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	109.01 m³·mol⁻¹	ChemAxon
Polarizability	43.89 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
AllCCS	[M+H]+	205.109	32859911
AllCCS	[M+H-H2O]+	202.806	32859911
AllCCS	[M+Na]+	207.825	32859911
AllCCS	[M+NH4]+	207.222	32859911
AllCCS	[M-H]-	201.564	32859911
AllCCS	[M+Na-2H]-	202.044	32859911
AllCCS	[M+HCOO]-	202.727	32859911
DeepCCS	[M+H]+	199.668	30932474
DeepCCS	[M-H]-	197.273	30932474
DeepCCS	[M-2H]-	230.474	30932474
DeepCCS	[M+Na]+	205.581	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 7-glucoside 10V, Positive-QTOF	splash10-0uxr-0238900000-883c3bbdc311fa7ca6f4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 7-glucoside 20V, Positive-QTOF	splash10-0udr-0289100000-18024073da2fe00c127b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 7-glucoside 40V, Positive-QTOF	splash10-0f79-3982000000-e481f4008f162cc01c3e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 7-glucoside 10V, Negative-QTOF	splash10-0ik9-1216900000-175a1bc230654e57381e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 7-glucoside 20V, Negative-QTOF	splash10-0udi-1329200000-fb2550dfb0fc37d49e53	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 7-glucoside 40V, Negative-QTOF	splash10-0ue9-5595000000-24c083c5d8a74099dc86	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 7-glucoside 10V, Positive-QTOF	splash10-0uxr-0009400000-82ee0af7a45dc332bf03	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 7-glucoside 20V, Positive-QTOF	splash10-0udi-0009100000-7cb9d26c1cc75ab3087e	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 7-glucoside 40V, Positive-QTOF	splash10-0udi-0009000000-83a0d85bdd6b793b4e43	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 7-glucoside 10V, Negative-QTOF	splash10-03di-0000900000-5b89d1f188186f3081cb	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 7-glucoside 20V, Negative-QTOF	splash10-0ik9-0005900000-e1e3f4f430433969300b	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 7-glucoside 40V, Negative-QTOF	splash10-0udi-0009100000-1b81e54574c3c212f536	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

28529

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1589101

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Quercetin 7-glucoside (HMDB0302151)

MOL for HMDB0302151 (Quercetin 7-glucoside)

3D MOL for HMDB0302151 (Quercetin 7-glucoside)

3D SDF for HMDB0302151 (Quercetin 7-glucoside)

3D-SDF for HMDB0302151 (Quercetin 7-glucoside)

PDB for HMDB0302151 (Quercetin 7-glucoside)

3D PDB for HMDB0302151 (Quercetin 7-glucoside)

SMILES for HMDB0302151 (Quercetin 7-glucoside)

INCHI for HMDB0302151 (Quercetin 7-glucoside)

Structure for HMDB0302151 (Quercetin 7-glucoside)

3D Structure for HMDB0302151 (Quercetin 7-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra