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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 04:39:51 UTC

Update Date

2021-09-24 04:39:51 UTC

HMDB ID

HMDB0303791

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Chrysoeriol 7-glucuronide

Description

Chrysoeriol 7-glucuronide is a member of the class of compounds known as flavonoid-7-o-glucuronides. Flavonoid-7-o-glucuronides are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid at the C7-position. Chrysoeriol 7-glucuronide is slightly soluble (in water) and a moderately acidic compound (based on its pKa). Chrysoeriol 7-glucuronide can be found in parsley, which makes chrysoeriol 7-glucuronide a potential biomarker for the consumption of this food product.

Structure

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

  Mrv0541 02241221542D          

 34 37  0  0  0  0            999 V2000
    1.4279    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4279    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4279    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0017   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2866   -0.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2866    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5716    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580   -0.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5716   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5716   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2866   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4294    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1444    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1444    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4294    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5730    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2867    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0017    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2867    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5730    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2867   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  2  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 26  1  0  0  0  0
 24 25  1  0  0  0  0
 24 32  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 31  1  0  0  0  0
 28 29  1  0  0  0  0
 28 34  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END

HMDB0303791
     RDKit          3D
Chrysoeriol 7-glucuronide
 54 57  0  0  0  0  0  0  0  0999 V2000
    8.4240    1.0910    0.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3213   -0.2012   -0.1385 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0669   -0.7265   -0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8899   -0.0451   -0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6606   -0.6090   -0.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4021    0.0628    0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3397    1.3272    0.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1309    1.9465    0.8245 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0687    3.1080    1.3263 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9529    1.2878    0.5470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2773    1.8618    0.8019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3586    3.1159    1.3438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4269    1.1172    0.4871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3537   -0.1426   -0.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4776   -0.8698   -0.3647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7914   -0.5200   -0.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5326   -0.5141   -1.3922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6529    0.2803   -1.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3338    0.6825   -2.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9517    0.3489   -3.5368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4668    1.4778   -2.2938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6017   -0.3153   -0.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4698    0.7246    0.2427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8335   -0.7166    1.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4497    0.4497    1.7629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5588   -1.4533    0.7283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8110   -1.6242    1.8859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0819   -0.6500   -0.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0789    0.0284    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2426   -0.5162   -0.2394 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6196   -1.8704   -0.8378 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7578   -2.5796   -1.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9760   -1.9959   -0.9056 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1427   -2.6813   -1.2082 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4725    1.4385    0.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8191    1.7805   -0.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9594    1.0267    1.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9972    0.9498    0.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2541    1.8621    0.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2756    3.5140    1.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3616    1.6004    0.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9138    0.4869    0.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2526    1.2247   -0.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6038    2.3147   -2.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1970   -1.1490   -0.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0229    1.2706    0.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4684   -1.2876    1.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9847    0.2453    2.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7639   -2.4243    0.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6810   -2.5666    2.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0164   -1.6487   -0.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6532   -2.3556   -1.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6466   -3.5675   -1.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0948   -3.5940   -1.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 18 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 14 28  1  0
 28 29  2  0
 29 30  1  0
  5 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33  3  1  0
 30  6  1  0
 29 10  1  0
 26 16  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  7 39  1  0
 12 40  1  0
 13 41  1  0
 16 42  1  0
 18 43  1  0
 21 44  1  0
 22 45  1  0
 23 46  1  0
 24 47  1  0
 25 48  1  0
 26 49  1  0
 27 50  1  0
 28 51  1  0
 31 52  1  0
 32 53  1  0
 34 54  1  0
M  END

  Mrv0541 02241221542D          

 34 37  0  0  0  0            999 V2000
    1.4279    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4279    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4279    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0017   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2866   -0.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2866    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5716    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580   -0.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5716   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5716   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2866   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4294    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1444    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1444    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4294    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5730    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2867    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0017    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2867    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5730    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2867   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  2  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 26  1  0  0  0  0
 24 25  1  0  0  0  0
 24 32  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 31  1  0  0  0  0
 28 29  1  0  0  0  0
 28 34  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303791

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O1)C=C(OC1OC(C(O)C(O)C1O)C(O)=O)C=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C22H20O12/c1-31-14-4-8(2-3-10(14)23)13-7-12(25)16-11(24)5-9(6-15(16)33-13)32-22-19(28)17(26)18(27)20(34-22)21(29)30/h2-7,17-20,22-24,26-28H,1H3,(H,29,30)

> <INCHI_KEY>
VLYLVFHVHHGXHX-UHFFFAOYSA-N

> <FORMULA>
C22H20O12

> <MOLECULAR_WEIGHT>
476.387

> <EXACT_MASS>
476.095476104

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
45.266518137900746

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.05

> <JCHEM_LOGP>
0.6012243126666668

> <ALOGPS_LOGS>
-2.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.432707542989167

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.739209025889683

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686826778068572

> <JCHEM_POLAR_SURFACE_AREA>
192.44

> <JCHEM_REFRACTIVITY>
111.38889999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.03e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0303791
     RDKit          3D
Chrysoeriol 7-glucuronide
 54 57  0  0  0  0  0  0  0  0999 V2000
    8.4240    1.0910    0.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3213   -0.2012   -0.1385 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0669   -0.7265   -0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8899   -0.0451   -0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6606   -0.6090   -0.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4021    0.0628    0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3397    1.3272    0.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1309    1.9465    0.8245 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0687    3.1080    1.3263 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9529    1.2878    0.5470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2773    1.8618    0.8019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3586    3.1159    1.3438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4269    1.1172    0.4871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3537   -0.1426   -0.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4776   -0.8698   -0.3647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7914   -0.5200   -0.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5326   -0.5141   -1.3922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6529    0.2803   -1.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3338    0.6825   -2.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9517    0.3489   -3.5368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4668    1.4778   -2.2938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6017   -0.3153   -0.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4698    0.7246    0.2427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8335   -0.7166    1.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4497    0.4497    1.7629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5588   -1.4533    0.7283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8110   -1.6242    1.8859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0819   -0.6500   -0.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0789    0.0284    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2426   -0.5162   -0.2394 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6196   -1.8704   -0.8378 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7578   -2.5796   -1.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9760   -1.9959   -0.9056 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1427   -2.6813   -1.2082 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4725    1.4385    0.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8191    1.7805   -0.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9594    1.0267    1.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9972    0.9498    0.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2541    1.8621    0.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2756    3.5140    1.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3616    1.6004    0.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9138    0.4869    0.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2526    1.2247   -0.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6038    2.3147   -2.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1970   -1.1490   -0.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0229    1.2706    0.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4684   -1.2876    1.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9847    0.2453    2.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7639   -2.4243    0.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6810   -2.5666    2.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0164   -1.6487   -0.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6532   -2.3556   -1.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6466   -3.5675   -1.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0948   -3.5940   -1.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 18 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 14 28  1  0
 28 29  2  0
 29 30  1  0
  5 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33  3  1  0
 30  6  1  0
 29 10  1  0
 26 16  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  7 39  1  0
 12 40  1  0
 13 41  1  0
 16 42  1  0
 18 43  1  0
 21 44  1  0
 22 45  1  0
 23 46  1  0
 24 47  1  0
 25 48  1  0
 26 49  1  0
 27 50  1  0
 28 51  1  0
 31 52  1  0
 32 53  1  0
 34 54  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       2.665   4.620   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.665   3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.000   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.000   0.770   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.665   0.000   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       9.337  -2.310   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       8.002  -1.537   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.667   0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335  -1.537   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.667  -2.310   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       6.667  -3.850   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.001   4.620   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.001   3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.333   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.333   0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.001   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.333   0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.333   2.310   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.668   0.000   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -4.003   0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.003   2.310   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.668   3.080   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -5.335   0.000   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -6.670   0.770   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -8.002   0.000   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -9.337   0.770   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -8.002   3.080   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -6.670   2.310   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.335   3.080   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -5.335   4.620   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -8.002  -1.540   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   17                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4   18                                                       
CONECT    6    7                                                            
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    4    9   11                                                  
CONECT   11   10   12                                                       
CONECT   12    7   11   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   16                                                            
CONECT   16   15   17   21                                                  
CONECT   17    2   16   18                                                  
CONECT   18    5   17   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   16   20                                                       
CONECT   22   20   23                                                       
CONECT   23   22   24   26                                                  
CONECT   24   23   25   32                                                  
CONECT   25   24                                                            
CONECT   26   23   27                                                       
CONECT   27   26   28   31                                                  
CONECT   28   27   29   34                                                  
CONECT   29   28                                                            
CONECT   30   31                                                            
CONECT   31   27   30   32                                                  
CONECT   32   24   31   33                                                  
CONECT   33   32                                                            
CONECT   34   28                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

COMPND    HMDB0303791
HETATM    1  C1  UNL     1       8.424   1.091   0.419  1.00  0.00           C  
HETATM    2  O1  UNL     1       8.321  -0.201  -0.139  1.00  0.00           O  
HETATM    3  C2  UNL     1       7.067  -0.726  -0.358  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.890  -0.045  -0.057  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.661  -0.609  -0.293  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.402   0.063   0.004  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.340   1.327   0.550  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.131   1.946   0.825  1.00  0.00           C  
HETATM    9  O2  UNL     1       2.069   3.108   1.326  1.00  0.00           O  
HETATM   10  C8  UNL     1       0.953   1.288   0.547  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.277   1.862   0.802  1.00  0.00           C  
HETATM   12  O3  UNL     1      -0.359   3.116   1.344  1.00  0.00           O  
HETATM   13  C10 UNL     1      -1.427   1.117   0.487  1.00  0.00           C  
HETATM   14  C11 UNL     1      -1.354  -0.143  -0.057  1.00  0.00           C  
HETATM   15  O4  UNL     1      -2.478  -0.870  -0.365  1.00  0.00           O  
HETATM   16  C12 UNL     1      -3.791  -0.520  -0.206  1.00  0.00           C  
HETATM   17  O5  UNL     1      -4.533  -0.514  -1.392  1.00  0.00           O  
HETATM   18  C13 UNL     1      -5.653   0.280  -1.158  1.00  0.00           C  
HETATM   19  C14 UNL     1      -6.334   0.682  -2.390  1.00  0.00           C  
HETATM   20  O6  UNL     1      -5.952   0.349  -3.537  1.00  0.00           O  
HETATM   21  O7  UNL     1      -7.467   1.478  -2.294  1.00  0.00           O  
HETATM   22  C15 UNL     1      -6.602  -0.315  -0.157  1.00  0.00           C  
HETATM   23  O8  UNL     1      -7.470   0.725   0.243  1.00  0.00           O  
HETATM   24  C16 UNL     1      -5.834  -0.717   1.086  1.00  0.00           C  
HETATM   25  O9  UNL     1      -5.450   0.450   1.763  1.00  0.00           O  
HETATM   26  C17 UNL     1      -4.559  -1.453   0.728  1.00  0.00           C  
HETATM   27  O10 UNL     1      -3.811  -1.624   1.886  1.00  0.00           O  
HETATM   28  C18 UNL     1      -0.082  -0.650  -0.284  1.00  0.00           C  
HETATM   29  C19 UNL     1       1.079   0.028   0.002  1.00  0.00           C  
HETATM   30  O11 UNL     1       2.243  -0.516  -0.239  1.00  0.00           O  
HETATM   31  C20 UNL     1       4.620  -1.870  -0.838  1.00  0.00           C  
HETATM   32  C21 UNL     1       5.758  -2.580  -1.151  1.00  0.00           C  
HETATM   33  C22 UNL     1       6.976  -1.996  -0.906  1.00  0.00           C  
HETATM   34  O12 UNL     1       8.143  -2.681  -1.208  1.00  0.00           O  
HETATM   35  H1  UNL     1       9.473   1.438   0.490  1.00  0.00           H  
HETATM   36  H2  UNL     1       7.819   1.780  -0.191  1.00  0.00           H  
HETATM   37  H3  UNL     1       7.959   1.027   1.437  1.00  0.00           H  
HETATM   38  H4  UNL     1       5.997   0.950   0.372  1.00  0.00           H  
HETATM   39  H5  UNL     1       4.254   1.862   0.776  1.00  0.00           H  
HETATM   40  H6  UNL     1      -1.276   3.514   1.521  1.00  0.00           H  
HETATM   41  H7  UNL     1      -2.362   1.600   0.701  1.00  0.00           H  
HETATM   42  H8  UNL     1      -3.914   0.487   0.229  1.00  0.00           H  
HETATM   43  H9  UNL     1      -5.253   1.225  -0.686  1.00  0.00           H  
HETATM   44  H10 UNL     1      -7.604   2.315  -2.871  1.00  0.00           H  
HETATM   45  H11 UNL     1      -7.197  -1.149  -0.533  1.00  0.00           H  
HETATM   46  H12 UNL     1      -7.023   1.271   0.962  1.00  0.00           H  
HETATM   47  H13 UNL     1      -6.468  -1.288   1.787  1.00  0.00           H  
HETATM   48  H14 UNL     1      -4.985   0.245   2.601  1.00  0.00           H  
HETATM   49  H15 UNL     1      -4.764  -2.424   0.251  1.00  0.00           H  
HETATM   50  H16 UNL     1      -3.681  -2.567   2.120  1.00  0.00           H  
HETATM   51  H17 UNL     1      -0.016  -1.649  -0.715  1.00  0.00           H  
HETATM   52  H18 UNL     1       3.653  -2.356  -1.042  1.00  0.00           H  
HETATM   53  H19 UNL     1       5.647  -3.567  -1.576  1.00  0.00           H  
HETATM   54  H20 UNL     1       8.095  -3.594  -1.602  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3
CONECT    3    4    4   33
CONECT    4    5   38
CONECT    5    6   31   31
CONECT    6    7    7   30
CONECT    7    8   39
CONECT    8    9    9   10
CONECT   10   11   11   29
CONECT   11   12   13
CONECT   12   40
CONECT   13   14   14   41
CONECT   14   15   28
CONECT   15   16
CONECT   16   17   26   42
CONECT   17   18
CONECT   18   19   22   43
CONECT   19   20   20   21
CONECT   21   44
CONECT   22   23   24   45
CONECT   23   46
CONECT   24   25   26   47
CONECT   25   48
CONECT   26   27   49
CONECT   27   50
CONECT   28   29   29   51
CONECT   29   30
CONECT   31   32   52
CONECT   32   33   33   53
CONECT   33   34
CONECT   34   54
END

HMDB0303791
     RDKit          3D
Chrysoeriol 7-glucuronide
 54 57  0  0  0  0  0  0  0  0999 V2000
    8.4240    1.0910    0.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3213   -0.2012   -0.1385 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0669   -0.7265   -0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8899   -0.0451   -0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6606   -0.6090   -0.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4021    0.0628    0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3397    1.3272    0.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1309    1.9465    0.8245 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0687    3.1080    1.3263 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9529    1.2878    0.5470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2773    1.8618    0.8019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3586    3.1159    1.3438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4269    1.1172    0.4871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3537   -0.1426   -0.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4776   -0.8698   -0.3647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7914   -0.5200   -0.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5326   -0.5141   -1.3922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6529    0.2803   -1.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3338    0.6825   -2.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9517    0.3489   -3.5368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4668    1.4778   -2.2938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6017   -0.3153   -0.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4698    0.7246    0.2427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8335   -0.7166    1.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4497    0.4497    1.7629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5588   -1.4533    0.7283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8110   -1.6242    1.8859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0819   -0.6500   -0.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0789    0.0284    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2426   -0.5162   -0.2394 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6196   -1.8704   -0.8378 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7578   -2.5796   -1.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9760   -1.9959   -0.9056 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1427   -2.6813   -1.2082 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4725    1.4385    0.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8191    1.7805   -0.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9594    1.0267    1.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9972    0.9498    0.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2541    1.8621    0.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2756    3.5140    1.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3616    1.6004    0.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9138    0.4869    0.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2526    1.2247   -0.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6038    2.3147   -2.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1970   -1.1490   -0.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0229    1.2706    0.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4684   -1.2876    1.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9847    0.2453    2.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7639   -2.4243    0.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6810   -2.5666    2.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0164   -1.6487   -0.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6532   -2.3556   -1.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6466   -3.5675   -1.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0948   -3.5940   -1.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 18 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 14 28  1  0
 28 29  2  0
 29 30  1  0
  5 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33  3  1  0
 30  6  1  0
 29 10  1  0
 26 16  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  7 39  1  0
 12 40  1  0
 13 41  1  0
 16 42  1  0
 18 43  1  0
 21 44  1  0
 22 45  1  0
 23 46  1  0
 24 47  1  0
 25 48  1  0
 26 49  1  0
 27 50  1  0
 28 51  1  0
 31 52  1  0
 32 53  1  0
 34 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3,4,5-Trihydroxy-6-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxane-2-carboxylate	Generator

Chemical Formula

C₂₂H₂₀O₁₂

Average Molecular Weight

476.387

Monoisotopic Molecular Weight

476.095476104

IUPAC Name

3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxane-2-carboxylic acid

Traditional Name

3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxy}oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O1)C=C(OC1OC(C(O)C(O)C1O)C(O)=O)C=C2O

InChI Identifier

InChI=1S/C22H20O12/c1-31-14-4-8(2-3-10(14)23)13-7-12(25)16-11(24)5-9(6-15(16)33-13)32-22-19(28)17(26)18(27)20(34-22)21(29)30/h2-7,17-20,22-24,26-28H,1H3,(H,29,30)

InChI Key

VLYLVFHVHHGXHX-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glucuronides

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0303791)

Food

Herb and spice

Herb

Parsley (FooDB: FOOD00131)

Process

Not Available

Role

Not Available

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	1.05	ALOGPS
logP	0.6	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	2.74	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	192.44 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	111.39 m³·mol⁻¹	ChemAxon
Polarizability	45.27 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]+	208.399	32859911
AllCCS	[M+H-H2O]+	206.149	32859911
AllCCS	[M+Na]+	211.052	32859911
AllCCS	[M+NH4]+	210.463	32859911
AllCCS	[M-H]-	205.307	32859911
AllCCS	[M+Na-2H]-	205.9	32859911
AllCCS	[M+HCOO]-	206.707	32859911
DeepCCS	[M+H]+	197.262	30932474
DeepCCS	[M-H]-	194.867	30932474
DeepCCS	[M-2H]-	227.75	30932474
DeepCCS	[M+Na]+	203.175	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 - Chrysoeriol 7-glucuronide 10V, Positive-QTOF	splash10-0zi0-0026900000-2e83b375628e7e3b452a	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysoeriol 7-glucuronide 20V, Positive-QTOF	splash10-0ul0-0196100000-d82ae34bd76f2f812a8b	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysoeriol 7-glucuronide 40V, Positive-QTOF	splash10-0f8i-1392000000-fe6446cf7a440ecf809a	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysoeriol 7-glucuronide 10V, Negative-QTOF	splash10-004j-1140900000-22dbc334a51e81a92992	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysoeriol 7-glucuronide 20V, Negative-QTOF	splash10-000t-2190400000-65d58758b1babfe4ca1f	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysoeriol 7-glucuronide 40V, Negative-QTOF	splash10-001j-2190000000-6250d01e449dbf0b9816	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysoeriol 7-glucuronide 10V, Positive-QTOF	splash10-0ufr-0009400000-c2a63d78acb69dbda96d	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysoeriol 7-glucuronide 20V, Positive-QTOF	splash10-0udi-0009000000-545fc7c692e0abcd7966	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysoeriol 7-glucuronide 40V, Positive-QTOF	splash10-0udi-0009000000-545fc7c692e0abcd7966	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysoeriol 7-glucuronide 10V, Negative-QTOF	splash10-002b-0090600000-23eb2980ba13f80a5424	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysoeriol 7-glucuronide 20V, Negative-QTOF	splash10-0002-0090000000-59b41aa66498f4767d56	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysoeriol 7-glucuronide 40V, Negative-QTOF	splash10-0002-0090000000-8037a8afc84ba87df859	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

FDB021689

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

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

Not Available

Showing metabocard for Chrysoeriol 7-glucuronide (HMDB0303791)

MOL for HMDB0303791 (Chrysoeriol 7-glucuronide)

3D MOL for HMDB0303791 (Chrysoeriol 7-glucuronide)

3D SDF for HMDB0303791 (Chrysoeriol 7-glucuronide)

3D-SDF for HMDB0303791 (Chrysoeriol 7-glucuronide)

PDB for HMDB0303791 (Chrysoeriol 7-glucuronide)

3D PDB for HMDB0303791 (Chrysoeriol 7-glucuronide)

SMILES for HMDB0303791 (Chrysoeriol 7-glucuronide)

INCHI for HMDB0303791 (Chrysoeriol 7-glucuronide)

Structure for HMDB0303791 (Chrysoeriol 7-glucuronide)

3D Structure for HMDB0303791 (Chrysoeriol 7-glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra