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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:42:04 UTC

Update Date

2022-03-07 02:55:20 UTC

HMDB ID

HMDB0037451

Secondary Accession Numbers

HMDB37451

Metabolite Identification

Common Name

Diosmetin 7-O-beta-D-glucopyranoside

Description

Diosmetin 7-O-beta-D-glucopyranoside 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. Diosmetin 7-O-beta-D-glucopyranoside has been detected, but not quantified in, a few different foods, such as cornmints (Mentha arvensis), spearmints (Mentha spicata), and sweet marjorams (Origanum majorana). This could make diosmetin 7-O-beta-D-glucopyranoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Diosmetin 7-O-beta-D-glucopyranoside.

Structure

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


  Mrv0541 05061309472D          

 33 36  0  0  0  0            999 V2000
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    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
    2.1434   -0.4125    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
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    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
    6.4302   -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
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   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
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    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   -2.8875    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
    1.4289   -1.6500    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    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
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  9  2  1  0  0  0  0
  9  4  2  0  0  0  0
 10  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  4  1  0  0  0  0
 12  5  1  0  0  0  0
 13  7  1  0  0  0  0
 14  3  1  0  0  0  0
 14 11  2  0  0  0  0
 15  7  2  0  0  0  0
 15  9  1  0  0  0  0
 16  6  2  0  0  0  0
 17  8  1  0  0  0  0
 18 12  2  0  0  0  0
 18 13  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23  8  1  0  0  0  0
 24 11  1  0  0  0  0
 25 12  1  0  0  0  0
 26 13  2  0  0  0  0
 27 19  1  0  0  0  0
 28 20  1  0  0  0  0
 29 21  1  0  0  0  0
 30  1  1  0  0  0  0
 30 14  1  0  0  0  0
 31 10  1  0  0  0  0
 31 22  1  0  0  0  0
 32 15  1  0  0  0  0
 32 16  1  0  0  0  0
 33 17  1  0  0  0  0
 33 22  1  0  0  0  0
M  END

HMDB0037451
     RDKit          3D
Diosmetin 7-O-beta-D-glucopyranoside
 55 58  0  0  0  0  0  0  0  0999 V2000
    6.9946   -3.8205    0.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3358   -2.4569    0.0191 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2890   -1.5220   -0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9809   -1.9097    0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9719   -0.9738    0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2177    0.3857   -0.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1101    1.3378   -0.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3029    2.6938   -0.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2695    3.6216   -0.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4919    4.8378   -0.3322 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9826    3.1570   -0.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1317    3.9837   -0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0252    5.3448   -0.3049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4052    3.4055   -0.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5746    2.0548   -0.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8675    1.5440    0.0062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2694    0.2257    0.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0492    0.1050    1.2540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4885   -1.1734    1.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9841   -1.0805    1.7977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5111   -2.3219    2.0505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1970   -2.1535    0.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9579   -3.3081    0.6485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4577   -1.6460   -0.9766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7857   -1.8902   -1.3800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0926   -0.2015   -1.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2283    0.5662   -1.2548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4579    1.2699   -0.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8317    1.7785   -0.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8609    0.9422   -0.0676 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5355    0.7626   -0.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5680   -0.1794   -0.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8894    0.2187   -0.1667 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4520   -4.0692    1.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9477   -4.3923    0.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3929   -4.0666   -0.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7783   -2.9828    0.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9525   -1.3370    0.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3073    3.1252   -0.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7504    5.8944   -0.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2572    4.0979   -0.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4062   -0.4562    0.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9978   -1.5433    2.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4597   -0.5879    0.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0788   -0.4118    2.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5082   -2.2734    1.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1292   -2.4525    0.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7556   -3.3479    0.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8281   -2.2491   -1.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1397   -1.1164   -1.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4243   -0.0212   -1.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0927    1.4112   -0.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5379    0.1725    0.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7996    1.8032   -0.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0860    1.2054   -0.2349 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 15 28  1  0
 28 29  2  0
 29 30  1  0
  6 31  1  0
 31 32  2  0
 32 33  1  0
 32  3  1  0
 30  7  1  0
 29 11  1  0
 26 17  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  4 37  1  0
  5 38  1  0
  8 39  1  0
 13 40  1  0
 14 41  1  0
 17 42  1  0
 19 43  1  0
 20 44  1  0
 20 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
 25 50  1  0
 26 51  1  0
 27 52  1  0
 28 53  1  0
 31 54  1  0
 33 55  1  0
M  END


  Mrv0541 05061309472D          

 33 36  0  0  0  0            999 V2000
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    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
    2.1434   -0.4125    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
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    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
    6.4302   -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
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   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
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    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   -2.8875    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
    1.4289   -1.6500    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    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
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  9  2  1  0  0  0  0
  9  4  2  0  0  0  0
 10  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  4  1  0  0  0  0
 12  5  1  0  0  0  0
 13  7  1  0  0  0  0
 14  3  1  0  0  0  0
 14 11  2  0  0  0  0
 15  7  2  0  0  0  0
 15  9  1  0  0  0  0
 16  6  2  0  0  0  0
 17  8  1  0  0  0  0
 18 12  2  0  0  0  0
 18 13  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23  8  1  0  0  0  0
 24 11  1  0  0  0  0
 25 12  1  0  0  0  0
 26 13  2  0  0  0  0
 27 19  1  0  0  0  0
 28 20  1  0  0  0  0
 29 21  1  0  0  0  0
 30  1  1  0  0  0  0
 30 14  1  0  0  0  0
 31 10  1  0  0  0  0
 31 22  1  0  0  0  0
 32 15  1  0  0  0  0
 32 16  1  0  0  0  0
 33 17  1  0  0  0  0
 33 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037451

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=C(C=C1)C1=CC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C22H22O11/c1-30-14-3-2-9(4-11(14)24)15-7-13(26)18-12(25)5-10(6-16(18)32-15)31-22-21(29)20(28)19(27)17(8-23)33-22/h2-7,17,19-25,27-29H,8H2,1H3

> <INCHI_KEY>
WKUHPOMCLBLCOV-UHFFFAOYSA-N

> <FORMULA>
C22H22O11

> <MOLECULAR_WEIGHT>
462.4035

> <EXACT_MASS>
462.116211546

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
45.33043233772035

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.64

> <JCHEM_LOGP>
0.28094977466666704

> <ALOGPS_LOGS>
-2.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.585448151952955

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.475673805102975

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092343758667

> <JCHEM_POLAR_SURFACE_AREA>
175.36999999999995

> <JCHEM_REFRACTIVITY>
111.52149999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.34e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037451
     RDKit          3D
Diosmetin 7-O-beta-D-glucopyranoside
 55 58  0  0  0  0  0  0  0  0999 V2000
    6.9946   -3.8205    0.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3358   -2.4569    0.0191 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2890   -1.5220   -0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9809   -1.9097    0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9719   -0.9738    0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2177    0.3857   -0.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1101    1.3378   -0.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3029    2.6938   -0.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2695    3.6216   -0.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4919    4.8378   -0.3322 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9826    3.1570   -0.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1317    3.9837   -0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0252    5.3448   -0.3049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4052    3.4055   -0.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5746    2.0548   -0.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8675    1.5440    0.0062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2694    0.2257    0.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0492    0.1050    1.2540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4885   -1.1734    1.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9841   -1.0805    1.7977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5111   -2.3219    2.0505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1970   -2.1535    0.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9579   -3.3081    0.6485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4577   -1.6460   -0.9766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7857   -1.8902   -1.3800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0926   -0.2015   -1.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2283    0.5662   -1.2548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4579    1.2699   -0.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8317    1.7785   -0.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8609    0.9422   -0.0676 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5355    0.7626   -0.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5680   -0.1794   -0.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8894    0.2187   -0.1667 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4520   -4.0692    1.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9477   -4.3923    0.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3929   -4.0666   -0.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7783   -2.9828    0.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9525   -1.3370    0.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3073    3.1252   -0.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7504    5.8944   -0.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2572    4.0979   -0.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4062   -0.4562    0.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9978   -1.5433    2.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4597   -0.5879    0.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0788   -0.4118    2.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5082   -2.2734    1.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1292   -2.4525    0.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7556   -3.3479    0.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8281   -2.2491   -1.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1397   -1.1164   -1.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4243   -0.0212   -1.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0927    1.4112   -0.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5379    0.1725    0.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7996    1.8032   -0.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0860    1.2054   -0.2349 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 15 28  1  0
 28 29  2  0
 29 30  1  0
  6 31  1  0
 31 32  2  0
 32 33  1  0
 32  3  1  0
 30  7  1  0
 29 11  1  0
 26 17  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  4 37  1  0
  5 38  1  0
  8 39  1  0
 13 40  1  0
 14 41  1  0
 17 42  1  0
 19 43  1  0
 20 44  1  0
 20 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
 25 50  1  0
 26 51  1  0
 27 52  1  0
 28 53  1  0
 31 54  1  0
 33 55  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      14.671  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002   0.000   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       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334  -5.390   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       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      13.337   0.000   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       4.001  -5.390   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      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
CONECT    1   30                                                            
CONECT    2    3    9                                                       
CONECT    3    2   14                                                       
CONECT    4    9   11                                                       
CONECT    5   10   12                                                       
CONECT    6   10   16                                                       
CONECT    7   13   15                                                       
CONECT    8   17   23                                                       
CONECT    9    2    4   15                                                  
CONECT   10    5    6   31                                                  
CONECT   11    4   14   24                                                  
CONECT   12    5   18   25                                                  
CONECT   13    7   18   26                                                  
CONECT   14    3   11   30                                                  
CONECT   15    7    9   32                                                  
CONECT   16    6   18   32                                                  
CONECT   17    8   19   33                                                  
CONECT   18   12   13   16                                                  
CONECT   19   17   20   27                                                  
CONECT   20   19   21   28                                                  
CONECT   21   20   22   29                                                  
CONECT   22   21   31   33                                                  
CONECT   23    8                                                            
CONECT   24   11                                                            
CONECT   25   12                                                            
CONECT   26   13                                                            
CONECT   27   19                                                            
CONECT   28   20                                                            
CONECT   29   21                                                            
CONECT   30    1   14                                                       
CONECT   31   10   22                                                       
CONECT   32   15   16                                                       
CONECT   33   17   22                                                       
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

COMPND    HMDB0037451
HETATM    1  C1  UNL     1       6.995  -3.821   0.115  1.00  0.00           C  
HETATM    2  O1  UNL     1       7.336  -2.457   0.019  1.00  0.00           O  
HETATM    3  C2  UNL     1       6.289  -1.522  -0.016  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.981  -1.910   0.041  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.972  -0.974   0.006  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.218   0.386  -0.088  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.110   1.338  -0.123  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.303   2.694  -0.214  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.270   3.622  -0.249  1.00  0.00           C  
HETATM   10  O2  UNL     1       2.492   4.838  -0.332  1.00  0.00           O  
HETATM   11  C9  UNL     1       0.983   3.157  -0.189  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.132   3.984  -0.215  1.00  0.00           C  
HETATM   13  O3  UNL     1      -0.025   5.345  -0.305  1.00  0.00           O  
HETATM   14  C11 UNL     1      -1.405   3.405  -0.148  1.00  0.00           C  
HETATM   15  C12 UNL     1      -1.575   2.055  -0.057  1.00  0.00           C  
HETATM   16  O4  UNL     1      -2.867   1.544   0.006  1.00  0.00           O  
HETATM   17  C13 UNL     1      -3.269   0.226   0.100  1.00  0.00           C  
HETATM   18  O5  UNL     1      -4.049   0.105   1.254  1.00  0.00           O  
HETATM   19  C14 UNL     1      -4.488  -1.173   1.492  1.00  0.00           C  
HETATM   20  C15 UNL     1      -5.984  -1.081   1.798  1.00  0.00           C  
HETATM   21  O6  UNL     1      -6.511  -2.322   2.050  1.00  0.00           O  
HETATM   22  C16 UNL     1      -4.197  -2.154   0.404  1.00  0.00           C  
HETATM   23  O7  UNL     1      -4.958  -3.308   0.649  1.00  0.00           O  
HETATM   24  C17 UNL     1      -4.458  -1.646  -0.977  1.00  0.00           C  
HETATM   25  O8  UNL     1      -5.786  -1.890  -1.380  1.00  0.00           O  
HETATM   26  C18 UNL     1      -4.093  -0.201  -1.109  1.00  0.00           C  
HETATM   27  O9  UNL     1      -5.228   0.566  -1.255  1.00  0.00           O  
HETATM   28  C19 UNL     1      -0.458   1.270  -0.034  1.00  0.00           C  
HETATM   29  C20 UNL     1       0.832   1.778  -0.097  1.00  0.00           C  
HETATM   30  O10 UNL     1       1.861   0.942  -0.068  1.00  0.00           O  
HETATM   31  C21 UNL     1       5.535   0.763  -0.144  1.00  0.00           C  
HETATM   32  C22 UNL     1       6.568  -0.179  -0.109  1.00  0.00           C  
HETATM   33  O11 UNL     1       7.889   0.219  -0.167  1.00  0.00           O  
HETATM   34  H1  UNL     1       6.452  -4.069   1.045  1.00  0.00           H  
HETATM   35  H2  UNL     1       7.948  -4.392   0.025  1.00  0.00           H  
HETATM   36  H3  UNL     1       6.393  -4.067  -0.797  1.00  0.00           H  
HETATM   37  H4  UNL     1       4.778  -2.983   0.116  1.00  0.00           H  
HETATM   38  H5  UNL     1       2.952  -1.337   0.054  1.00  0.00           H  
HETATM   39  H6  UNL     1       4.307   3.125  -0.266  1.00  0.00           H  
HETATM   40  H7  UNL     1       0.750   5.894  -0.359  1.00  0.00           H  
HETATM   41  H8  UNL     1      -2.257   4.098  -0.172  1.00  0.00           H  
HETATM   42  H9  UNL     1      -2.406  -0.456   0.121  1.00  0.00           H  
HETATM   43  H10 UNL     1      -3.998  -1.543   2.420  1.00  0.00           H  
HETATM   44  H11 UNL     1      -6.460  -0.588   0.933  1.00  0.00           H  
HETATM   45  H12 UNL     1      -6.079  -0.412   2.697  1.00  0.00           H  
HETATM   46  H13 UNL     1      -7.508  -2.273   1.897  1.00  0.00           H  
HETATM   47  H14 UNL     1      -3.129  -2.452   0.472  1.00  0.00           H  
HETATM   48  H15 UNL     1      -5.756  -3.348   0.058  1.00  0.00           H  
HETATM   49  H16 UNL     1      -3.828  -2.249  -1.687  1.00  0.00           H  
HETATM   50  H17 UNL     1      -6.140  -1.116  -1.908  1.00  0.00           H  
HETATM   51  H18 UNL     1      -3.424  -0.021  -1.997  1.00  0.00           H  
HETATM   52  H19 UNL     1      -5.093   1.411  -0.748  1.00  0.00           H  
HETATM   53  H20 UNL     1      -0.538   0.172   0.039  1.00  0.00           H  
HETATM   54  H21 UNL     1       5.800   1.803  -0.218  1.00  0.00           H  
HETATM   55  H22 UNL     1       8.086   1.205  -0.235  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3
CONECT    3    4    4   32
CONECT    4    5   37
CONECT    5    6    6   38
CONECT    6    7   31
CONECT    7    8    8   30
CONECT    8    9   39
CONECT    9   10   10   11
CONECT   11   12   12   29
CONECT   12   13   14
CONECT   13   40
CONECT   14   15   15   41
CONECT   15   16   28
CONECT   16   17
CONECT   17   18   26   42
CONECT   18   19
CONECT   19   20   22   43
CONECT   20   21   44   45
CONECT   21   46
CONECT   22   23   24   47
CONECT   23   48
CONECT   24   25   26   49
CONECT   25   50
CONECT   26   27   51
CONECT   27   52
CONECT   28   29   29   53
CONECT   29   30
CONECT   31   32   32   54
CONECT   32   33
CONECT   33   55
END

HMDB0037451
     RDKit          3D
Diosmetin 7-O-beta-D-glucopyranoside
 55 58  0  0  0  0  0  0  0  0999 V2000
    6.9946   -3.8205    0.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3358   -2.4569    0.0191 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2890   -1.5220   -0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9809   -1.9097    0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9719   -0.9738    0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2177    0.3857   -0.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1101    1.3378   -0.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3029    2.6938   -0.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2695    3.6216   -0.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4919    4.8378   -0.3322 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9826    3.1570   -0.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1317    3.9837   -0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0252    5.3448   -0.3049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4052    3.4055   -0.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5746    2.0548   -0.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8675    1.5440    0.0062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2694    0.2257    0.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0492    0.1050    1.2540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4885   -1.1734    1.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9841   -1.0805    1.7977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5111   -2.3219    2.0505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1970   -2.1535    0.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9579   -3.3081    0.6485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4577   -1.6460   -0.9766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7857   -1.8902   -1.3800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0926   -0.2015   -1.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2283    0.5662   -1.2548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4579    1.2699   -0.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8317    1.7785   -0.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8609    0.9422   -0.0676 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5355    0.7626   -0.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5680   -0.1794   -0.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8894    0.2187   -0.1667 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4520   -4.0692    1.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9477   -4.3923    0.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3929   -4.0666   -0.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7783   -2.9828    0.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9525   -1.3370    0.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3073    3.1252   -0.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7504    5.8944   -0.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2572    4.0979   -0.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4062   -0.4562    0.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9978   -1.5433    2.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4597   -0.5879    0.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0788   -0.4118    2.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5082   -2.2734    1.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1292   -2.4525    0.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7556   -3.3479    0.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8281   -2.2491   -1.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1397   -1.1164   -1.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4243   -0.0212   -1.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0927    1.4112   -0.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5379    0.1725    0.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7996    1.8032   -0.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0860    1.2054   -0.2349 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 15 28  1  0
 28 29  2  0
 29 30  1  0
  6 31  1  0
 31 32  2  0
 32 33  1  0
 32  3  1  0
 30  7  1  0
 29 11  1  0
 26 17  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  4 37  1  0
  5 38  1  0
  8 39  1  0
 13 40  1  0
 14 41  1  0
 17 42  1  0
 19 43  1  0
 20 44  1  0
 20 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
 25 50  1  0
 26 51  1  0
 27 52  1  0
 28 53  1  0
 31 54  1  0
 33 55  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Diosmetin 7-O-b-D-glucopyranoside	Generator
Diosmetin 7-O-β-D-glucopyranoside	Generator
3',5,7-Trihydroxy-4'-methoxyflavone	HMDB
7-O-b-D-Glucopyranoside	HMDB

Chemical Formula

C₂₂H₂₂O₁₁

Average Molecular Weight

462.4035

Monoisotopic Molecular Weight

462.116211546

IUPAC Name

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

Traditional Name

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

CAS Registry Number

20126-59-4

SMILES

COC1=C(O)C=C(C=C1)C1=CC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3O)C=C2O1

InChI Identifier

InChI=1S/C22H22O11/c1-30-14-3-2-9(4-11(14)24)15-7-13(26)18-12(25)5-10(6-16(18)32-15)31-22-21(29)20(28)19(27)17(8-23)33-22/h2-7,17,19-25,27-29H,8H2,1H3

InChI Key

WKUHPOMCLBLCOV-UHFFFAOYSA-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
4p-methoxyflavonoid-skeleton
3'-hydroxyflavonoid
5-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Phenolic glycoside
Hexose monosaccharide
Chromone
Glycosyl compound
O-glycosyl compound
Benzopyran
Methoxyphenol
1-benzopyran
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Phenol
Pyranone
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Pyran
Oxane
Monosaccharide
Monocyclic benzene moiety
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Ether
Organoheterocyclic compound
Acetal
Polyol
Oxacycle
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Primary alcohol
Organooxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0037451)
Cytoplasm (HMDB: HMDB0037451)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037451)

Source

Exogenous

Food

Food (HMDB: HMDB0037451)

Plant (HMDB: HMDB0037451)

Not Available

Nutrient (HMDB: HMDB0037451)

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	1292 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.73 g/L	ALOGPS
logP	0.64	ALOGPS
logP	0.28	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	8.48	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	175.37 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	111.52 m³·mol⁻¹	ChemAxon
Polarizability	45.33 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
DeepCCS	[M+H]+	203.85	30932474
DeepCCS	[M-H]-	201.454	30932474
DeepCCS	[M-2H]-	234.337	30932474
DeepCCS	[M+Na]+	209.762	30932474
AllCCS	[M+H]+	207.0	32859911
AllCCS	[M+H-H2O]+	204.7	32859911
AllCCS	[M+NH4]+	209.1	32859911
AllCCS	[M+Na]+	209.7	32859911
AllCCS	[M-H]-	203.6	32859911
AllCCS	[M+Na-2H]-	204.3	32859911
AllCCS	[M+HCOO]-	205.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Diosmetin 7-O-beta-D-glucopyranoside	COC1=C(O)C=C(C=C1)C1=CC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3O)C=C2O1	5503.8	Standard polar	33892256
Diosmetin 7-O-beta-D-glucopyranoside	COC1=C(O)C=C(C=C1)C1=CC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3O)C=C2O1	4306.3	Standard non polar	33892256
Diosmetin 7-O-beta-D-glucopyranoside	COC1=C(O)C=C(C=C1)C1=CC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3O)C=C2O1	4561.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Diosmetin 7-O-beta-D-glucopyranoside,1TMS,isomer #1	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4O)C=C3O2)C=C1O[Si](C)(C)C	4484.4	Semi standard non polar	33892256
Diosmetin 7-O-beta-D-glucopyranoside,1TMS,isomer #2	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O)C4O)C=C3O2)C=C1O	4498.7	Semi standard non polar	33892256
Diosmetin 7-O-beta-D-glucopyranoside,1TMS,isomer #3	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C=C3O2)C=C1O	4500.0	Semi standard non polar	33892256
Diosmetin 7-O-beta-D-glucopyranoside,1TMS,isomer #4	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C1O	4500.5	Semi standard non polar	33892256
Diosmetin 7-O-beta-D-glucopyranoside,1TMS,isomer #5	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1O	4511.1	Semi standard non polar	33892256
Diosmetin 7-O-beta-D-glucopyranoside,1TMS,isomer #6	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1O	4501.3	Semi standard non polar	33892256
Diosmetin 7-O-beta-D-glucopyranoside,2TMS,isomer #1	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O)C4O)C=C3O2)C=C1O[Si](C)(C)C	4305.0	Semi standard non polar	33892256
Diosmetin 7-O-beta-D-glucopyranoside,2TMS,isomer #10	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C1O	4334.6	Semi standard non polar	33892256
Diosmetin 7-O-beta-D-glucopyranoside,2TMS,isomer #11	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1O	4348.2	Semi standard non polar	33892256
Diosmetin 7-O-beta-D-glucopyranoside,2TMS,isomer #12	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1O	4344.2	Semi standard non polar	33892256
Diosmetin 7-O-beta-D-glucopyranoside,2TMS,isomer #13	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1O	4315.5	Semi standard non polar	33892256
Diosmetin 7-O-beta-D-glucopyranoside,2TMS,isomer #14	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1O	4321.8	Semi standard non polar	33892256
Diosmetin 7-O-beta-D-glucopyranoside,2TMS,isomer #15	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1O	4332.5	Semi standard non polar	33892256
Diosmetin 7-O-beta-D-glucopyranoside,2TMS,isomer #2	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C=C3O2)C=C1O[Si](C)(C)C	4316.1	Semi standard non polar	33892256
Diosmetin 7-O-beta-D-glucopyranoside,2TMS,isomer #3	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C1O[Si](C)(C)C	4309.3	Semi standard non polar	33892256
Diosmetin 7-O-beta-D-glucopyranoside,2TMS,isomer #4	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1O[Si](C)(C)C	4305.3	Semi standard non polar	33892256
Diosmetin 7-O-beta-D-glucopyranoside,2TMS,isomer #5	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1O[Si](C)(C)C	4323.5	Semi standard non polar	33892256
Diosmetin 7-O-beta-D-glucopyranoside,2TMS,isomer #6	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C=C3O2)C=C1O	4327.6	Semi standard non polar	33892256
Diosmetin 7-O-beta-D-glucopyranoside,2TMS,isomer #7	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C1O	4302.6	Semi standard non polar	33892256
Diosmetin 7-O-beta-D-glucopyranoside,2TMS,isomer #8	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1O	4338.8	Semi standard non polar	33892256
Diosmetin 7-O-beta-D-glucopyranoside,2TMS,isomer #9	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1O	4305.7	Semi standard non polar	33892256
Diosmetin 7-O-beta-D-glucopyranoside,3TMS,isomer #1	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C=C3O2)C=C1O[Si](C)(C)C	4151.8	Semi standard non polar	33892256
Diosmetin 7-O-beta-D-glucopyranoside,3TMS,isomer #10	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1O[Si](C)(C)C	4177.5	Semi standard non polar	33892256
Diosmetin 7-O-beta-D-glucopyranoside,3TMS,isomer #11	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C1O	4156.3	Semi standard non polar	33892256
Diosmetin 7-O-beta-D-glucopyranoside,3TMS,isomer #12	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1O	4185.3	Semi standard non polar	33892256
Diosmetin 7-O-beta-D-glucopyranoside,3TMS,isomer #13	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1O	4154.0	Semi standard non polar	33892256
Diosmetin 7-O-beta-D-glucopyranoside,3TMS,isomer #14	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1O	4155.2	Semi standard non polar	33892256
Diosmetin 7-O-beta-D-glucopyranoside,3TMS,isomer #15	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1O	4161.1	Semi standard non polar	33892256
Diosmetin 7-O-beta-D-glucopyranoside,3TMS,isomer #16	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1O	4165.1	Semi standard non polar	33892256
Diosmetin 7-O-beta-D-glucopyranoside,3TMS,isomer #17	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1O	4183.4	Semi standard non polar	33892256
Diosmetin 7-O-beta-D-glucopyranoside,3TMS,isomer #18	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1O	4217.4	Semi standard non polar	33892256
Diosmetin 7-O-beta-D-glucopyranoside,3TMS,isomer #19	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1O	4176.5	Semi standard non polar	33892256
Diosmetin 7-O-beta-D-glucopyranoside,3TMS,isomer #2	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C1O[Si](C)(C)C	4163.1	Semi standard non polar	33892256
Diosmetin 7-O-beta-D-glucopyranoside,3TMS,isomer #20	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1O	4172.9	Semi standard non polar	33892256
Diosmetin 7-O-beta-D-glucopyranoside,3TMS,isomer #3	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1O[Si](C)(C)C	4171.4	Semi standard non polar	33892256
Diosmetin 7-O-beta-D-glucopyranoside,3TMS,isomer #4	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1O[Si](C)(C)C	4146.1	Semi standard non polar	33892256
Diosmetin 7-O-beta-D-glucopyranoside,3TMS,isomer #5	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C1O[Si](C)(C)C	4162.0	Semi standard non polar	33892256
Diosmetin 7-O-beta-D-glucopyranoside,3TMS,isomer #6	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1O[Si](C)(C)C	4155.2	Semi standard non polar	33892256
Diosmetin 7-O-beta-D-glucopyranoside,3TMS,isomer #7	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1O[Si](C)(C)C	4180.2	Semi standard non polar	33892256
Diosmetin 7-O-beta-D-glucopyranoside,3TMS,isomer #8	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1O[Si](C)(C)C	4161.9	Semi standard non polar	33892256
Diosmetin 7-O-beta-D-glucopyranoside,3TMS,isomer #9	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1O[Si](C)(C)C	4176.2	Semi standard non polar	33892256
Diosmetin 7-O-beta-D-glucopyranoside,4TMS,isomer #1	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C1O[Si](C)(C)C	4072.4	Semi standard non polar	33892256
Diosmetin 7-O-beta-D-glucopyranoside,4TMS,isomer #10	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1O[Si](C)(C)C	4101.7	Semi standard non polar	33892256
Diosmetin 7-O-beta-D-glucopyranoside,4TMS,isomer #11	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1O	4082.6	Semi standard non polar	33892256
Diosmetin 7-O-beta-D-glucopyranoside,4TMS,isomer #12	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1O	4117.9	Semi standard non polar	33892256
Diosmetin 7-O-beta-D-glucopyranoside,4TMS,isomer #13	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1O	4078.7	Semi standard non polar	33892256
Diosmetin 7-O-beta-D-glucopyranoside,4TMS,isomer #14	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1O	4080.8	Semi standard non polar	33892256
Diosmetin 7-O-beta-D-glucopyranoside,4TMS,isomer #15	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1O	4150.8	Semi standard non polar	33892256
Diosmetin 7-O-beta-D-glucopyranoside,4TMS,isomer #2	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1O[Si](C)(C)C	4088.1	Semi standard non polar	33892256
Diosmetin 7-O-beta-D-glucopyranoside,4TMS,isomer #3	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1O[Si](C)(C)C	4071.2	Semi standard non polar	33892256
Diosmetin 7-O-beta-D-glucopyranoside,4TMS,isomer #4	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1O[Si](C)(C)C	4074.7	Semi standard non polar	33892256
Diosmetin 7-O-beta-D-glucopyranoside,4TMS,isomer #5	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1O[Si](C)(C)C	4085.2	Semi standard non polar	33892256
Diosmetin 7-O-beta-D-glucopyranoside,4TMS,isomer #6	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1O[Si](C)(C)C	4082.5	Semi standard non polar	33892256
Diosmetin 7-O-beta-D-glucopyranoside,4TMS,isomer #7	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1O[Si](C)(C)C	4101.4	Semi standard non polar	33892256
Diosmetin 7-O-beta-D-glucopyranoside,4TMS,isomer #8	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1O[Si](C)(C)C	4136.0	Semi standard non polar	33892256
Diosmetin 7-O-beta-D-glucopyranoside,4TMS,isomer #9	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1O[Si](C)(C)C	4097.2	Semi standard non polar	33892256
Diosmetin 7-O-beta-D-glucopyranoside,5TMS,isomer #1	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1O[Si](C)(C)C	4048.0	Semi standard non polar	33892256
Diosmetin 7-O-beta-D-glucopyranoside,5TMS,isomer #2	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1O[Si](C)(C)C	4066.6	Semi standard non polar	33892256
Diosmetin 7-O-beta-D-glucopyranoside,5TMS,isomer #3	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1O[Si](C)(C)C	4045.9	Semi standard non polar	33892256
Diosmetin 7-O-beta-D-glucopyranoside,5TMS,isomer #4	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1O[Si](C)(C)C	4022.8	Semi standard non polar	33892256
Diosmetin 7-O-beta-D-glucopyranoside,5TMS,isomer #5	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1O[Si](C)(C)C	4097.2	Semi standard non polar	33892256
Diosmetin 7-O-beta-D-glucopyranoside,5TMS,isomer #6	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1O	4070.7	Semi standard non polar	33892256
Diosmetin 7-O-beta-D-glucopyranoside,6TMS,isomer #1	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1O[Si](C)(C)C	4033.0	Semi standard non polar	33892256
Diosmetin 7-O-beta-D-glucopyranoside,1TBDMS,isomer #1	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4O)C=C3O2)C=C1O[Si](C)(C)C(C)(C)C	4742.9	Semi standard non polar	33892256
Diosmetin 7-O-beta-D-glucopyranoside,1TBDMS,isomer #2	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO)C(O)C(O)C4O)C=C3O2)C=C1O	4760.7	Semi standard non polar	33892256
Diosmetin 7-O-beta-D-glucopyranoside,1TBDMS,isomer #3	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C=C3O2)C=C1O	4777.0	Semi standard non polar	33892256
Diosmetin 7-O-beta-D-glucopyranoside,1TBDMS,isomer #4	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3O2)C=C1O	4809.6	Semi standard non polar	33892256
Diosmetin 7-O-beta-D-glucopyranoside,1TBDMS,isomer #5	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)C=C1O	4825.2	Semi standard non polar	33892256
Diosmetin 7-O-beta-D-glucopyranoside,1TBDMS,isomer #6	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1O	4815.9	Semi standard non polar	33892256
Diosmetin 7-O-beta-D-glucopyranoside,2TBDMS,isomer #1	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO)C(O)C(O)C4O)C=C3O2)C=C1O[Si](C)(C)C(C)(C)C	4812.0	Semi standard non polar	33892256
Diosmetin 7-O-beta-D-glucopyranoside,2TBDMS,isomer #10	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3O2)C=C1O	4853.5	Semi standard non polar	33892256
Diosmetin 7-O-beta-D-glucopyranoside,2TBDMS,isomer #11	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)C=C1O	4885.7	Semi standard non polar	33892256
Diosmetin 7-O-beta-D-glucopyranoside,2TBDMS,isomer #12	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1O	4860.6	Semi standard non polar	33892256
Diosmetin 7-O-beta-D-glucopyranoside,2TBDMS,isomer #13	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)C=C1O	4853.8	Semi standard non polar	33892256
Diosmetin 7-O-beta-D-glucopyranoside,2TBDMS,isomer #14	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1O	4873.3	Semi standard non polar	33892256
Diosmetin 7-O-beta-D-glucopyranoside,2TBDMS,isomer #15	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1O	4893.8	Semi standard non polar	33892256
Diosmetin 7-O-beta-D-glucopyranoside,2TBDMS,isomer #2	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C=C3O2)C=C1O[Si](C)(C)C(C)(C)C	4806.1	Semi standard non polar	33892256
Diosmetin 7-O-beta-D-glucopyranoside,2TBDMS,isomer #3	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3O2)C=C1O[Si](C)(C)C(C)(C)C	4816.2	Semi standard non polar	33892256
Diosmetin 7-O-beta-D-glucopyranoside,2TBDMS,isomer #4	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)C=C1O[Si](C)(C)C(C)(C)C	4823.8	Semi standard non polar	33892256
Diosmetin 7-O-beta-D-glucopyranoside,2TBDMS,isomer #5	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1O[Si](C)(C)C(C)(C)C	4812.5	Semi standard non polar	33892256
Diosmetin 7-O-beta-D-glucopyranoside,2TBDMS,isomer #6	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C=C3O2)C=C1O	4833.4	Semi standard non polar	33892256
Diosmetin 7-O-beta-D-glucopyranoside,2TBDMS,isomer #7	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3O2)C=C1O	4862.3	Semi standard non polar	33892256
Diosmetin 7-O-beta-D-glucopyranoside,2TBDMS,isomer #8	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)C=C1O	4885.9	Semi standard non polar	33892256
Diosmetin 7-O-beta-D-glucopyranoside,2TBDMS,isomer #9	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1O	4845.7	Semi standard non polar	33892256
Diosmetin 7-O-beta-D-glucopyranoside,3TBDMS,isomer #1	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C=C3O2)C=C1O[Si](C)(C)C(C)(C)C	4895.7	Semi standard non polar	33892256
Diosmetin 7-O-beta-D-glucopyranoside,3TBDMS,isomer #10	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1O[Si](C)(C)C(C)(C)C	4900.4	Semi standard non polar	33892256
Diosmetin 7-O-beta-D-glucopyranoside,3TBDMS,isomer #11	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3O2)C=C1O	4933.5	Semi standard non polar	33892256
Diosmetin 7-O-beta-D-glucopyranoside,3TBDMS,isomer #12	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)C=C1O	4961.7	Semi standard non polar	33892256
Diosmetin 7-O-beta-D-glucopyranoside,3TBDMS,isomer #13	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1O	4919.0	Semi standard non polar	33892256
Diosmetin 7-O-beta-D-glucopyranoside,3TBDMS,isomer #14	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)C=C1O	4942.0	Semi standard non polar	33892256
Diosmetin 7-O-beta-D-glucopyranoside,3TBDMS,isomer #15	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1O	4941.0	Semi standard non polar	33892256
Diosmetin 7-O-beta-D-glucopyranoside,3TBDMS,isomer #16	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1O	4955.8	Semi standard non polar	33892256
Diosmetin 7-O-beta-D-glucopyranoside,3TBDMS,isomer #17	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(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)C4O)C=C3O2)C=C1O	4932.7	Semi standard non polar	33892256
Diosmetin 7-O-beta-D-glucopyranoside,3TBDMS,isomer #18	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1O	4956.3	Semi standard non polar	33892256
Diosmetin 7-O-beta-D-glucopyranoside,3TBDMS,isomer #19	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1O	4927.9	Semi standard non polar	33892256
Diosmetin 7-O-beta-D-glucopyranoside,3TBDMS,isomer #2	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3O2)C=C1O[Si](C)(C)C(C)(C)C	4922.7	Semi standard non polar	33892256
Diosmetin 7-O-beta-D-glucopyranoside,3TBDMS,isomer #20	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1O	4933.2	Semi standard non polar	33892256
Diosmetin 7-O-beta-D-glucopyranoside,3TBDMS,isomer #3	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)C=C1O[Si](C)(C)C(C)(C)C	4909.0	Semi standard non polar	33892256
Diosmetin 7-O-beta-D-glucopyranoside,3TBDMS,isomer #4	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1O[Si](C)(C)C(C)(C)C	4885.7	Semi standard non polar	33892256
Diosmetin 7-O-beta-D-glucopyranoside,3TBDMS,isomer #5	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3O2)C=C1O[Si](C)(C)C(C)(C)C	4868.2	Semi standard non polar	33892256
Diosmetin 7-O-beta-D-glucopyranoside,3TBDMS,isomer #6	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)C=C1O[Si](C)(C)C(C)(C)C	4892.0	Semi standard non polar	33892256
Diosmetin 7-O-beta-D-glucopyranoside,3TBDMS,isomer #7	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1O[Si](C)(C)C(C)(C)C	4872.0	Semi standard non polar	33892256
Diosmetin 7-O-beta-D-glucopyranoside,3TBDMS,isomer #8	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)C=C1O[Si](C)(C)C(C)(C)C	4883.8	Semi standard non polar	33892256
Diosmetin 7-O-beta-D-glucopyranoside,3TBDMS,isomer #9	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1O[Si](C)(C)C(C)(C)C	4886.0	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 - Diosmetin 7-O-beta-D-glucopyranoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-05gv-9303600000-1149657936ad0fd50727	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diosmetin 7-O-beta-D-glucopyranoside GC-MS (3 TMS) - 70eV, Positive	splash10-03di-2520019000-0bf29fdd49a073136f10	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diosmetin 7-O-beta-D-glucopyranoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Diosmetin 7-O-beta-D-glucopyranoside 6V, Negative-QTOF	splash10-03dj-0190700000-0ea8b992ef04d585111d	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diosmetin 7-O-beta-D-glucopyranoside 10V, Positive-QTOF	splash10-0w29-0108900000-5677ed64bcd5910be0f7	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diosmetin 7-O-beta-D-glucopyranoside 20V, Positive-QTOF	splash10-0udi-0129100000-589a696c74f76fe5b265	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diosmetin 7-O-beta-D-glucopyranoside 40V, Positive-QTOF	splash10-0f79-3594000000-8a3795aac12c11b80614	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diosmetin 7-O-beta-D-glucopyranoside 10V, Negative-QTOF	splash10-03dj-1150900000-f5e4f3cefc6ffa11cf55	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diosmetin 7-O-beta-D-glucopyranoside 20V, Negative-QTOF	splash10-000t-1090200000-12cf2febaf7515d39750	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diosmetin 7-O-beta-D-glucopyranoside 40V, Negative-QTOF	splash10-001j-2090000000-bb02a5107c516a8564c4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diosmetin 7-O-beta-D-glucopyranoside 10V, Positive-QTOF	splash10-03di-0000900000-c8f780a3379619c168ac	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diosmetin 7-O-beta-D-glucopyranoside 20V, Positive-QTOF	splash10-03di-0000900000-9d73d37942e5cd95a57e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diosmetin 7-O-beta-D-glucopyranoside 40V, Positive-QTOF	splash10-00di-0001900000-972d3e80c2b7f9f4c052	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diosmetin 7-O-beta-D-glucopyranoside 10V, Negative-QTOF	splash10-03di-0000900000-38de9877842a6ca6ba40	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diosmetin 7-O-beta-D-glucopyranoside 20V, Negative-QTOF	splash10-0002-0000900000-30c0992408e03a2335d6	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diosmetin 7-O-beta-D-glucopyranoside 40V, Negative-QTOF	splash10-03xr-0041900000-d33647413962caee8494	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

FDB016510

KNApSAcK ID

C00004357

Chemspider ID

4527363

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5378562

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1861131

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 Diosmetin 7-O-beta-D-glucopyranoside (HMDB0037451)

MOL for HMDB0037451 (Diosmetin 7-O-beta-D-glucopyranoside)

3D MOL for HMDB0037451 (Diosmetin 7-O-beta-D-glucopyranoside)

3D SDF for HMDB0037451 (Diosmetin 7-O-beta-D-glucopyranoside)

3D-SDF for HMDB0037451 (Diosmetin 7-O-beta-D-glucopyranoside)

PDB for HMDB0037451 (Diosmetin 7-O-beta-D-glucopyranoside)

3D PDB for HMDB0037451 (Diosmetin 7-O-beta-D-glucopyranoside)

SMILES for HMDB0037451 (Diosmetin 7-O-beta-D-glucopyranoside)

INCHI for HMDB0037451 (Diosmetin 7-O-beta-D-glucopyranoside)

Structure for HMDB0037451 (Diosmetin 7-O-beta-D-glucopyranoside)

3D Structure for HMDB0037451 (Diosmetin 7-O-beta-D-glucopyranoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra