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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:08:31 UTC

Update Date

2022-03-07 02:57:01 UTC

HMDB ID

HMDB0041455

Secondary Accession Numbers

HMDB41455

Metabolite Identification

Common Name

3,6,7-Trihydroxy-4'-methoxyflavone 7-rhamnoside

Description

3,6,7-Trihydroxy-4'-methoxyflavone 7-rhamnoside 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. 3,6,7-Trihydroxy-4'-methoxyflavone 7-rhamnoside has been detected, but not quantified in, breakfast cereal and cereals and cereal products. This could make 3,6,7-trihydroxy-4'-methoxyflavone 7-rhamnoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3,6,7-Trihydroxy-4'-methoxyflavone 7-rhamnoside.

Structure

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

  Mrv0541 05061312412D          

 32 35  0  0  0  0            999 V2000
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    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
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  9  1  1  0  0  0  0
 10  3  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  2  0  0  0  0
 11  6  1  0  0  0  0
 12  7  2  0  0  0  0
 13  7  1  0  0  0  0
 14  8  2  0  0  0  0
 14 12  1  0  0  0  0
 15  8  1  0  0  0  0
 15 13  2  0  0  0  0
 16  9  1  0  0  0  0
 17 12  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 10  1  0  0  0  0
 21 19  2  0  0  0  0
 22 20  1  0  0  0  0
 23 13  1  0  0  0  0
 24 16  1  0  0  0  0
 25 17  2  0  0  0  0
 26 18  1  0  0  0  0
 27 19  1  0  0  0  0
 28 20  1  0  0  0  0
 29  2  1  0  0  0  0
 29 11  1  0  0  0  0
 30  9  1  0  0  0  0
 30 22  1  0  0  0  0
 31 14  1  0  0  0  0
 31 21  1  0  0  0  0
 32 15  1  0  0  0  0
 32 22  1  0  0  0  0
M  END

HMDB0041455
     RDKit          3D
3,6,7-Trihydroxy-4'-methoxyflavone 7-rhamnoside
 54 57  0  0  0  0  0  0  0  0999 V2000
    8.5286   -1.0219    2.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2597   -1.5248    2.1979 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2703   -0.8172    1.5662 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4700    0.4383    1.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4252    1.1348    0.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1914    0.6134    0.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0810    1.2304   -0.4348 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8704    0.6714   -0.3202 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7926    1.1216   -0.8987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4350    0.4871   -0.7256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5856    0.9503   -1.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8172    0.3438   -1.1677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1370   -0.7889   -0.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7819   -0.3812    0.7388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1614   -0.4087    0.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6765    0.2163    1.9405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6953   -1.8161    0.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0841   -2.3372    1.7443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6489   -2.6801   -0.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2966   -3.7173   -0.8310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9371   -1.8116   -1.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8992   -1.2791   -2.0047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5757    2.0760   -2.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7480    2.5482   -2.7519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3731    2.7118   -2.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7937    2.2371   -1.7040 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9936    2.8627   -1.8717 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0568    3.8773   -2.5895 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1475    2.3523   -1.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2939    2.9898   -1.4129 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0024   -0.6941    0.7512 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0014   -1.3902    1.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4918    0.0482    2.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9311   -1.6020    3.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1989   -1.1578    1.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4358    0.9242    1.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6438    2.1217    0.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4334   -0.4018   -0.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2063   -1.2745   -0.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4867    0.2676   -0.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7388    0.4140    1.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4807   -0.4028    2.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1755    1.1910    2.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6107   -1.7366   -0.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7962   -1.7727    2.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9407   -3.0689    0.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2983   -4.4998   -0.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2140   -2.4409   -1.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6423   -0.4064   -2.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6331    2.0945   -2.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3066    3.6017   -2.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0137    3.4886   -1.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0288   -1.1817    0.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8937   -2.3996    1.7619 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  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 11 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
  6 31  1  0
 31 32  2  0
 32  3  1  0
 29  7  2  0
 26  9  1  0
 21 13  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  5 37  1  0
 10 38  1  0
 13 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
 16 43  1  0
 17 44  1  0
 18 45  1  0
 19 46  1  0
 20 47  1  0
 21 48  1  0
 22 49  1  0
 24 50  1  0
 25 51  1  0
 30 52  1  0
 31 53  1  0
 32 54  1  0
M  END

  Mrv0541 05061312412D          

 32 35  0  0  0  0            999 V2000
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    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
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  9  1  1  0  0  0  0
 10  3  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  2  0  0  0  0
 11  6  1  0  0  0  0
 12  7  2  0  0  0  0
 13  7  1  0  0  0  0
 14  8  2  0  0  0  0
 14 12  1  0  0  0  0
 15  8  1  0  0  0  0
 15 13  2  0  0  0  0
 16  9  1  0  0  0  0
 17 12  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 10  1  0  0  0  0
 21 19  2  0  0  0  0
 22 20  1  0  0  0  0
 23 13  1  0  0  0  0
 24 16  1  0  0  0  0
 25 17  2  0  0  0  0
 26 18  1  0  0  0  0
 27 19  1  0  0  0  0
 28 20  1  0  0  0  0
 29  2  1  0  0  0  0
 29 11  1  0  0  0  0
 30  9  1  0  0  0  0
 30 22  1  0  0  0  0
 31 14  1  0  0  0  0
 31 21  1  0  0  0  0
 32 15  1  0  0  0  0
 32 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041455

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H22O10/c1-9-16(24)18(26)20(28)22(30-9)32-15-8-14-12(7-13(15)23)17(25)19(27)21(31-14)10-3-5-11(29-2)6-4-10/h3-9,16,18,20,22-24,26-28H,1-2H3

> <INCHI_KEY>
ICWFJNMXUFYHBV-UHFFFAOYSA-N

> <FORMULA>
C22H22O10

> <MOLECULAR_WEIGHT>
446.4041

> <EXACT_MASS>
446.121296924

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
44.493820917539665

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,6-dihydroxy-2-(4-methoxyphenyl)-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-4-one

> <ALOGPS_LOGP>
1.05

> <JCHEM_LOGP>
0.7346007150000002

> <ALOGPS_LOGS>
-2.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.758424106750734

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.753446144509189

> <JCHEM_PKA_STRONGEST_BASIC>
-3.612200378880594

> <JCHEM_POLAR_SURFACE_AREA>
155.14

> <JCHEM_REFRACTIVITY>
109.9643

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.27e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,6-dihydroxy-2-(4-methoxyphenyl)-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041455
     RDKit          3D
3,6,7-Trihydroxy-4'-methoxyflavone 7-rhamnoside
 54 57  0  0  0  0  0  0  0  0999 V2000
    8.5286   -1.0219    2.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2597   -1.5248    2.1979 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2703   -0.8172    1.5662 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4700    0.4383    1.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4252    1.1348    0.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1914    0.6134    0.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0810    1.2304   -0.4348 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8704    0.6714   -0.3202 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7926    1.1216   -0.8987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4350    0.4871   -0.7256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5856    0.9503   -1.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8172    0.3438   -1.1677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1370   -0.7889   -0.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7819   -0.3812    0.7388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1614   -0.4087    0.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6765    0.2163    1.9405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6953   -1.8161    0.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0841   -2.3372    1.7443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6489   -2.6801   -0.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2966   -3.7173   -0.8310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9371   -1.8116   -1.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8992   -1.2791   -2.0047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5757    2.0760   -2.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7480    2.5482   -2.7519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3731    2.7118   -2.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7937    2.2371   -1.7040 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9936    2.8627   -1.8717 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0568    3.8773   -2.5895 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1475    2.3523   -1.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2939    2.9898   -1.4129 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0024   -0.6941    0.7512 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0014   -1.3902    1.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4918    0.0482    2.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9311   -1.6020    3.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1989   -1.1578    1.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4358    0.9242    1.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6438    2.1217    0.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4334   -0.4018   -0.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2063   -1.2745   -0.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4867    0.2676   -0.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7388    0.4140    1.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4807   -0.4028    2.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1755    1.1910    2.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6107   -1.7366   -0.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7962   -1.7727    2.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9407   -3.0689    0.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2983   -4.4998   -0.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2140   -2.4409   -1.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6423   -0.4064   -2.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6331    2.0945   -2.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3066    3.6017   -2.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0137    3.4886   -1.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0288   -1.1817    0.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8937   -2.3996    1.7619 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  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 11 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
  6 31  1  0
 31 32  2  0
 32  3  1  0
 29  7  2  0
 26  9  1  0
 21 13  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  5 37  1  0
 10 38  1  0
 13 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
 16 43  1  0
 17 44  1  0
 18 45  1  0
 19 46  1  0
 20 47  1  0
 21 48  1  0
 22 49  1  0
 24 50  1  0
 25 51  1  0
 30 52  1  0
 31 53  1  0
 32 54  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      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -8.002   0.000   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2   29                                                            
CONECT    3    5   10                                                       
CONECT    4    6   10                                                       
CONECT    5    3   11                                                       
CONECT    6    4   11                                                       
CONECT    7   12   13                                                       
CONECT    8   14   15                                                       
CONECT    9    1   16   30                                                  
CONECT   10    3    4   21                                                  
CONECT   11    5    6   29                                                  
CONECT   12    7   14   17                                                  
CONECT   13    7   15   23                                                  
CONECT   14    8   12   31                                                  
CONECT   15    8   13   32                                                  
CONECT   16    9   18   24                                                  
CONECT   17   12   19   25                                                  
CONECT   18   16   20   26                                                  
CONECT   19   17   21   27                                                  
CONECT   20   18   22   28                                                  
CONECT   21   10   19   31                                                  
CONECT   22   20   30   32                                                  
CONECT   23   13                                                            
CONECT   24   16                                                            
CONECT   25   17                                                            
CONECT   26   18                                                            
CONECT   27   19                                                            
CONECT   28   20                                                            
CONECT   29    2   11                                                       
CONECT   30    9   22                                                       
CONECT   31   14   21                                                       
CONECT   32   15   22                                                       
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    HMDB0041455
HETATM    1  C1  UNL     1       8.529  -1.022   2.448  1.00  0.00           C  
HETATM    2  O1  UNL     1       7.260  -1.525   2.198  1.00  0.00           O  
HETATM    3  C2  UNL     1       6.270  -0.817   1.566  1.00  0.00           C  
HETATM    4  C3  UNL     1       6.470   0.438   1.110  1.00  0.00           C  
HETATM    5  C4  UNL     1       5.425   1.135   0.466  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.191   0.613   0.268  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.081   1.230  -0.435  1.00  0.00           C  
HETATM    8  O2  UNL     1       1.870   0.671  -0.320  1.00  0.00           O  
HETATM    9  C7  UNL     1       0.793   1.122  -0.899  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.435   0.487  -0.726  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.586   0.950  -1.325  1.00  0.00           C  
HETATM   12  O3  UNL     1      -2.817   0.344  -1.168  1.00  0.00           O  
HETATM   13  C10 UNL     1      -3.137  -0.789  -0.438  1.00  0.00           C  
HETATM   14  O4  UNL     1      -3.782  -0.381   0.739  1.00  0.00           O  
HETATM   15  C11 UNL     1      -5.161  -0.409   0.646  1.00  0.00           C  
HETATM   16  C12 UNL     1      -5.676   0.216   1.940  1.00  0.00           C  
HETATM   17  C13 UNL     1      -5.695  -1.816   0.505  1.00  0.00           C  
HETATM   18  O5  UNL     1      -6.084  -2.337   1.744  1.00  0.00           O  
HETATM   19  C14 UNL     1      -4.649  -2.680  -0.153  1.00  0.00           C  
HETATM   20  O6  UNL     1      -5.297  -3.717  -0.831  1.00  0.00           O  
HETATM   21  C15 UNL     1      -3.937  -1.812  -1.188  1.00  0.00           C  
HETATM   22  O7  UNL     1      -4.899  -1.279  -2.005  1.00  0.00           O  
HETATM   23  C16 UNL     1      -1.576   2.076  -2.137  1.00  0.00           C  
HETATM   24  O8  UNL     1      -2.748   2.548  -2.752  1.00  0.00           O  
HETATM   25  C17 UNL     1      -0.373   2.712  -2.318  1.00  0.00           C  
HETATM   26  C18 UNL     1       0.794   2.237  -1.704  1.00  0.00           C  
HETATM   27  C19 UNL     1       1.994   2.863  -1.872  1.00  0.00           C  
HETATM   28  O9  UNL     1       2.057   3.877  -2.589  1.00  0.00           O  
HETATM   29  C20 UNL     1       3.147   2.352  -1.229  1.00  0.00           C  
HETATM   30  O10 UNL     1       4.294   2.990  -1.413  1.00  0.00           O  
HETATM   31  C21 UNL     1       4.002  -0.694   0.751  1.00  0.00           C  
HETATM   32  C22 UNL     1       5.001  -1.390   1.378  1.00  0.00           C  
HETATM   33  H1  UNL     1       8.492   0.048   2.661  1.00  0.00           H  
HETATM   34  H2  UNL     1       8.931  -1.602   3.321  1.00  0.00           H  
HETATM   35  H3  UNL     1       9.199  -1.158   1.559  1.00  0.00           H  
HETATM   36  H4  UNL     1       7.436   0.924   1.229  1.00  0.00           H  
HETATM   37  H5  UNL     1       5.644   2.122   0.143  1.00  0.00           H  
HETATM   38  H6  UNL     1      -0.433  -0.402  -0.085  1.00  0.00           H  
HETATM   39  H7  UNL     1      -2.206  -1.275  -0.081  1.00  0.00           H  
HETATM   40  H8  UNL     1      -5.487   0.268  -0.169  1.00  0.00           H  
HETATM   41  H9  UNL     1      -6.739   0.414   1.817  1.00  0.00           H  
HETATM   42  H10 UNL     1      -5.481  -0.403   2.820  1.00  0.00           H  
HETATM   43  H11 UNL     1      -5.176   1.191   2.127  1.00  0.00           H  
HETATM   44  H12 UNL     1      -6.611  -1.737  -0.109  1.00  0.00           H  
HETATM   45  H13 UNL     1      -6.796  -1.773   2.147  1.00  0.00           H  
HETATM   46  H14 UNL     1      -3.941  -3.069   0.616  1.00  0.00           H  
HETATM   47  H15 UNL     1      -5.298  -4.500  -0.207  1.00  0.00           H  
HETATM   48  H16 UNL     1      -3.214  -2.441  -1.763  1.00  0.00           H  
HETATM   49  H17 UNL     1      -4.642  -0.406  -2.400  1.00  0.00           H  
HETATM   50  H18 UNL     1      -3.633   2.095  -2.627  1.00  0.00           H  
HETATM   51  H19 UNL     1      -0.307   3.602  -2.944  1.00  0.00           H  
HETATM   52  H20 UNL     1       5.014   3.489  -1.609  1.00  0.00           H  
HETATM   53  H21 UNL     1       3.029  -1.182   0.631  1.00  0.00           H  
HETATM   54  H22 UNL     1       4.894  -2.400   1.762  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3
CONECT    3    4    4   32
CONECT    4    5   36
CONECT    5    6    6   37
CONECT    6    7   31
CONECT    7    8   29   29
CONECT    8    9
CONECT    9   10   10   26
CONECT   10   11   38
CONECT   11   12   23   23
CONECT   12   13
CONECT   13   14   21   39
CONECT   14   15
CONECT   15   16   17   40
CONECT   16   41   42   43
CONECT   17   18   19   44
CONECT   18   45
CONECT   19   20   21   46
CONECT   20   47
CONECT   21   22   48
CONECT   22   49
CONECT   23   24   25
CONECT   24   50
CONECT   25   26   26   51
CONECT   26   27
CONECT   27   28   28   29
CONECT   29   30
CONECT   30   52
CONECT   31   32   32   53
CONECT   32   54
END

HMDB0041455
     RDKit          3D
3,6,7-Trihydroxy-4'-methoxyflavone 7-rhamnoside
 54 57  0  0  0  0  0  0  0  0999 V2000
    8.5286   -1.0219    2.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2597   -1.5248    2.1979 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2703   -0.8172    1.5662 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4700    0.4383    1.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4252    1.1348    0.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1914    0.6134    0.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0810    1.2304   -0.4348 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8704    0.6714   -0.3202 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7926    1.1216   -0.8987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4350    0.4871   -0.7256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5856    0.9503   -1.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8172    0.3438   -1.1677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1370   -0.7889   -0.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7819   -0.3812    0.7388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1614   -0.4087    0.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6765    0.2163    1.9405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6953   -1.8161    0.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0841   -2.3372    1.7443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6489   -2.6801   -0.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2966   -3.7173   -0.8310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9371   -1.8116   -1.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8992   -1.2791   -2.0047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5757    2.0760   -2.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7480    2.5482   -2.7519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3731    2.7118   -2.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7937    2.2371   -1.7040 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9936    2.8627   -1.8717 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0568    3.8773   -2.5895 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1475    2.3523   -1.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2939    2.9898   -1.4129 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0024   -0.6941    0.7512 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0014   -1.3902    1.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4918    0.0482    2.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9311   -1.6020    3.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1989   -1.1578    1.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4358    0.9242    1.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6438    2.1217    0.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4334   -0.4018   -0.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2063   -1.2745   -0.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4867    0.2676   -0.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7388    0.4140    1.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4807   -0.4028    2.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1755    1.1910    2.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6107   -1.7366   -0.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7962   -1.7727    2.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9407   -3.0689    0.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2983   -4.4998   -0.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2140   -2.4409   -1.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6423   -0.4064   -2.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6331    2.0945   -2.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3066    3.6017   -2.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0137    3.4886   -1.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0288   -1.1817    0.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8937   -2.3996    1.7619 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  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 11 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
  6 31  1  0
 31 32  2  0
 32  3  1  0
 29  7  2  0
 26  9  1  0
 21 13  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  5 37  1  0
 10 38  1  0
 13 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
 16 43  1  0
 17 44  1  0
 18 45  1  0
 19 46  1  0
 20 47  1  0
 21 48  1  0
 22 49  1  0
 24 50  1  0
 25 51  1  0
 30 52  1  0
 31 53  1  0
 32 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₂H₂₂O₁₀

Average Molecular Weight

446.4041

Monoisotopic Molecular Weight

446.121296924

IUPAC Name

3,6-dihydroxy-2-(4-methoxyphenyl)-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-4-one

Traditional Name

3,6-dihydroxy-2-(4-methoxyphenyl)-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]chromen-4-one

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C22H22O10/c1-9-16(24)18(26)20(28)22(30-9)32-15-8-14-12(7-13(15)23)17(25)19(27)21(31-14)10-3-5-11(29-2)6-4-10/h3-9,16,18,20,22-24,26-28H,1-2H3

InChI Key

ICWFJNMXUFYHBV-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-hydroxyflavone
Hydroxyflavonoid
3-hydroxyflavonoid
6-hydroxyflavonoid
Flavone
Phenolic glycoside
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Chromone
1-benzopyran
Benzopyran
Anisole
Phenoxy compound
Phenol ether
Methoxybenzene
Alkyl aryl ether
Pyranone
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Pyran
Oxane
Monosaccharide
Heteroaromatic compound
Secondary alcohol
Ether
Organoheterocyclic compound
Oxacycle
Polyol
Acetal
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
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: HMDB0041455)
Cytoplasm (HMDB: HMDB0041455)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041455)

Source

Exogenous

Exogenous (HMDB: HMDB0041455)

Food

Food (HMDB: HMDB0041455)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereals and cereal products (FooDB: FOOD00858)

Endogenous

Plant

Plant (HMDB: HMDB0041455)
Poaceae (HMDB: HMDB0041455)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0041455)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	300 - 301 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.83 g/L	ALOGPS
logP	1.05	ALOGPS
logP	0.73	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	8.75	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	155.14 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	109.96 m³·mol⁻¹	ChemAxon
Polarizability	44.49 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	202.985	31661259
DarkChem	[M-H]-	201.382	31661259
DeepCCS	[M+H]+	201.713	30932474
DeepCCS	[M-H]-	199.317	30932474
DeepCCS	[M-2H]-	232.489	30932474
DeepCCS	[M+Na]+	207.74	30932474
AllCCS	[M+H]+	205.4	32859911
AllCCS	[M+H-H2O]+	202.9	32859911
AllCCS	[M+NH4]+	207.6	32859911
AllCCS	[M+Na]+	208.2	32859911
AllCCS	[M-H]-	202.3	32859911
AllCCS	[M+Na-2H]-	202.9	32859911
AllCCS	[M+HCOO]-	203.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3,6,7-Trihydroxy-4'-methoxyflavone 7-rhamnoside	COC1=CC=C(C=C1)C1=C(O)C(=O)C2=CC(O)=C(OC3OC(C)C(O)C(O)C3O)C=C2O1	5199.9	Standard polar	33892256
3,6,7-Trihydroxy-4'-methoxyflavone 7-rhamnoside	COC1=CC=C(C=C1)C1=C(O)C(=O)C2=CC(O)=C(OC3OC(C)C(O)C(O)C3O)C=C2O1	3979.8	Standard non polar	33892256
3,6,7-Trihydroxy-4'-methoxyflavone 7-rhamnoside	COC1=CC=C(C=C1)C1=C(O)C(=O)C2=CC(O)=C(OC3OC(C)C(O)C(O)C3O)C=C2O1	4197.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3,6,7-Trihydroxy-4'-methoxyflavone 7-rhamnoside,1TMS,isomer #1	COC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=CC(O)=C(OC4OC(C)C(O)C(O)C4O)C=C3O2)C=C1	4108.7	Semi standard non polar	33892256
3,6,7-Trihydroxy-4'-methoxyflavone 7-rhamnoside,1TMS,isomer #2	COC1=CC=C(C2=C(O)C(=O)C3=CC(O[Si](C)(C)C)=C(OC4OC(C)C(O)C(O)C4O)C=C3O2)C=C1	4117.3	Semi standard non polar	33892256
3,6,7-Trihydroxy-4'-methoxyflavone 7-rhamnoside,1TMS,isomer #3	COC1=CC=C(C2=C(O)C(=O)C3=CC(O)=C(OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C1	4123.9	Semi standard non polar	33892256
3,6,7-Trihydroxy-4'-methoxyflavone 7-rhamnoside,1TMS,isomer #4	COC1=CC=C(C2=C(O)C(=O)C3=CC(O)=C(OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1	4113.9	Semi standard non polar	33892256
3,6,7-Trihydroxy-4'-methoxyflavone 7-rhamnoside,1TMS,isomer #5	COC1=CC=C(C2=C(O)C(=O)C3=CC(O)=C(OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1	4089.1	Semi standard non polar	33892256
3,6,7-Trihydroxy-4'-methoxyflavone 7-rhamnoside,2TMS,isomer #1	COC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=CC(O)=C(OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C1	3938.0	Semi standard non polar	33892256
3,6,7-Trihydroxy-4'-methoxyflavone 7-rhamnoside,2TMS,isomer #10	COC1=CC=C(C2=C(O)C(=O)C3=CC(O)=C(OC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1	3938.6	Semi standard non polar	33892256
3,6,7-Trihydroxy-4'-methoxyflavone 7-rhamnoside,2TMS,isomer #2	COC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=CC(O)=C(OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1	3921.6	Semi standard non polar	33892256
3,6,7-Trihydroxy-4'-methoxyflavone 7-rhamnoside,2TMS,isomer #3	COC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=CC(O)=C(OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1	3902.1	Semi standard non polar	33892256
3,6,7-Trihydroxy-4'-methoxyflavone 7-rhamnoside,2TMS,isomer #4	COC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=CC(O[Si](C)(C)C)=C(OC4OC(C)C(O)C(O)C4O)C=C3O2)C=C1	3965.3	Semi standard non polar	33892256
3,6,7-Trihydroxy-4'-methoxyflavone 7-rhamnoside,2TMS,isomer #5	COC1=CC=C(C2=C(O)C(=O)C3=CC(O[Si](C)(C)C)=C(OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C1	3967.8	Semi standard non polar	33892256
3,6,7-Trihydroxy-4'-methoxyflavone 7-rhamnoside,2TMS,isomer #6	COC1=CC=C(C2=C(O)C(=O)C3=CC(O[Si](C)(C)C)=C(OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1	3937.9	Semi standard non polar	33892256
3,6,7-Trihydroxy-4'-methoxyflavone 7-rhamnoside,2TMS,isomer #7	COC1=CC=C(C2=C(O)C(=O)C3=CC(O[Si](C)(C)C)=C(OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1	3946.3	Semi standard non polar	33892256
3,6,7-Trihydroxy-4'-methoxyflavone 7-rhamnoside,2TMS,isomer #8	COC1=CC=C(C2=C(O)C(=O)C3=CC(O)=C(OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1	3945.5	Semi standard non polar	33892256
3,6,7-Trihydroxy-4'-methoxyflavone 7-rhamnoside,2TMS,isomer #9	COC1=CC=C(C2=C(O)C(=O)C3=CC(O)=C(OC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1	3961.4	Semi standard non polar	33892256
3,6,7-Trihydroxy-4'-methoxyflavone 7-rhamnoside,3TMS,isomer #1	COC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=CC(O)=C(OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1	3785.2	Semi standard non polar	33892256
3,6,7-Trihydroxy-4'-methoxyflavone 7-rhamnoside,3TMS,isomer #10	COC1=CC=C(C2=C(O)C(=O)C3=CC(O)=C(OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1	3810.9	Semi standard non polar	33892256
3,6,7-Trihydroxy-4'-methoxyflavone 7-rhamnoside,3TMS,isomer #2	COC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=CC(O)=C(OC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1	3798.0	Semi standard non polar	33892256
3,6,7-Trihydroxy-4'-methoxyflavone 7-rhamnoside,3TMS,isomer #3	COC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=CC(O[Si](C)(C)C)=C(OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C1	3829.7	Semi standard non polar	33892256
3,6,7-Trihydroxy-4'-methoxyflavone 7-rhamnoside,3TMS,isomer #4	COC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=CC(O)=C(OC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1	3766.1	Semi standard non polar	33892256
3,6,7-Trihydroxy-4'-methoxyflavone 7-rhamnoside,3TMS,isomer #5	COC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=CC(O[Si](C)(C)C)=C(OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1	3792.4	Semi standard non polar	33892256
3,6,7-Trihydroxy-4'-methoxyflavone 7-rhamnoside,3TMS,isomer #6	COC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=CC(O[Si](C)(C)C)=C(OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1	3805.8	Semi standard non polar	33892256
3,6,7-Trihydroxy-4'-methoxyflavone 7-rhamnoside,3TMS,isomer #7	COC1=CC=C(C2=C(O)C(=O)C3=CC(O[Si](C)(C)C)=C(OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1	3796.0	Semi standard non polar	33892256
3,6,7-Trihydroxy-4'-methoxyflavone 7-rhamnoside,3TMS,isomer #8	COC1=CC=C(C2=C(O)C(=O)C3=CC(O[Si](C)(C)C)=C(OC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1	3819.9	Semi standard non polar	33892256
3,6,7-Trihydroxy-4'-methoxyflavone 7-rhamnoside,3TMS,isomer #9	COC1=CC=C(C2=C(O)C(=O)C3=CC(O[Si](C)(C)C)=C(OC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1	3799.4	Semi standard non polar	33892256
3,6,7-Trihydroxy-4'-methoxyflavone 7-rhamnoside,4TMS,isomer #1	COC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=CC(O)=C(OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1	3737.2	Semi standard non polar	33892256
3,6,7-Trihydroxy-4'-methoxyflavone 7-rhamnoside,4TMS,isomer #2	COC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=CC(O[Si](C)(C)C)=C(OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1	3739.5	Semi standard non polar	33892256
3,6,7-Trihydroxy-4'-methoxyflavone 7-rhamnoside,4TMS,isomer #3	COC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=CC(O[Si](C)(C)C)=C(OC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1	3743.4	Semi standard non polar	33892256
3,6,7-Trihydroxy-4'-methoxyflavone 7-rhamnoside,4TMS,isomer #4	COC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=CC(O[Si](C)(C)C)=C(OC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1	3720.9	Semi standard non polar	33892256
3,6,7-Trihydroxy-4'-methoxyflavone 7-rhamnoside,4TMS,isomer #5	COC1=CC=C(C2=C(O)C(=O)C3=CC(O[Si](C)(C)C)=C(OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1	3738.1	Semi standard non polar	33892256
3,6,7-Trihydroxy-4'-methoxyflavone 7-rhamnoside,5TMS,isomer #1	COC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=CC(O[Si](C)(C)C)=C(OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1	3696.3	Semi standard non polar	33892256
3,6,7-Trihydroxy-4'-methoxyflavone 7-rhamnoside,1TBDMS,isomer #1	COC1=CC=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=CC(O)=C(OC4OC(C)C(O)C(O)C4O)C=C3O2)C=C1	4350.8	Semi standard non polar	33892256
3,6,7-Trihydroxy-4'-methoxyflavone 7-rhamnoside,1TBDMS,isomer #2	COC1=CC=C(C2=C(O)C(=O)C3=CC(O[Si](C)(C)C(C)(C)C)=C(OC4OC(C)C(O)C(O)C4O)C=C3O2)C=C1	4367.4	Semi standard non polar	33892256
3,6,7-Trihydroxy-4'-methoxyflavone 7-rhamnoside,1TBDMS,isomer #3	COC1=CC=C(C2=C(O)C(=O)C3=CC(O)=C(OC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3O2)C=C1	4391.0	Semi standard non polar	33892256
3,6,7-Trihydroxy-4'-methoxyflavone 7-rhamnoside,1TBDMS,isomer #4	COC1=CC=C(C2=C(O)C(=O)C3=CC(O)=C(OC4OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)C=C1	4377.1	Semi standard non polar	33892256
3,6,7-Trihydroxy-4'-methoxyflavone 7-rhamnoside,1TBDMS,isomer #5	COC1=CC=C(C2=C(O)C(=O)C3=CC(O)=C(OC4OC(C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	4362.2	Semi standard non polar	33892256
3,6,7-Trihydroxy-4'-methoxyflavone 7-rhamnoside,2TBDMS,isomer #1	COC1=CC=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=CC(O)=C(OC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3O2)C=C1	4475.7	Semi standard non polar	33892256
3,6,7-Trihydroxy-4'-methoxyflavone 7-rhamnoside,2TBDMS,isomer #10	COC1=CC=C(C2=C(O)C(=O)C3=CC(O)=C(OC4OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	4489.6	Semi standard non polar	33892256
3,6,7-Trihydroxy-4'-methoxyflavone 7-rhamnoside,2TBDMS,isomer #2	COC1=CC=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=CC(O)=C(OC4OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)C=C1	4450.0	Semi standard non polar	33892256
3,6,7-Trihydroxy-4'-methoxyflavone 7-rhamnoside,2TBDMS,isomer #3	COC1=CC=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=CC(O)=C(OC4OC(C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	4437.9	Semi standard non polar	33892256
3,6,7-Trihydroxy-4'-methoxyflavone 7-rhamnoside,2TBDMS,isomer #4	COC1=CC=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=CC(O[Si](C)(C)C(C)(C)C)=C(OC4OC(C)C(O)C(O)C4O)C=C3O2)C=C1	4473.6	Semi standard non polar	33892256
3,6,7-Trihydroxy-4'-methoxyflavone 7-rhamnoside,2TBDMS,isomer #5	COC1=CC=C(C2=C(O)C(=O)C3=CC(O[Si](C)(C)C(C)(C)C)=C(OC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3O2)C=C1	4502.6	Semi standard non polar	33892256
3,6,7-Trihydroxy-4'-methoxyflavone 7-rhamnoside,2TBDMS,isomer #6	COC1=CC=C(C2=C(O)C(=O)C3=CC(O[Si](C)(C)C(C)(C)C)=C(OC4OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)C=C1	4475.8	Semi standard non polar	33892256
3,6,7-Trihydroxy-4'-methoxyflavone 7-rhamnoside,2TBDMS,isomer #7	COC1=CC=C(C2=C(O)C(=O)C3=CC(O[Si](C)(C)C(C)(C)C)=C(OC4OC(C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	4474.7	Semi standard non polar	33892256
3,6,7-Trihydroxy-4'-methoxyflavone 7-rhamnoside,2TBDMS,isomer #8	COC1=CC=C(C2=C(O)C(=O)C3=CC(O)=C(OC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)C=C1	4495.0	Semi standard non polar	33892256
3,6,7-Trihydroxy-4'-methoxyflavone 7-rhamnoside,2TBDMS,isomer #9	COC1=CC=C(C2=C(O)C(=O)C3=CC(O)=C(OC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	4509.9	Semi standard non polar	33892256
3,6,7-Trihydroxy-4'-methoxyflavone 7-rhamnoside,3TBDMS,isomer #1	COC1=CC=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=CC(O)=C(OC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)C=C1	4543.3	Semi standard non polar	33892256
3,6,7-Trihydroxy-4'-methoxyflavone 7-rhamnoside,3TBDMS,isomer #10	COC1=CC=C(C2=C(O)C(=O)C3=CC(O)=C(OC4OC(C)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=C1	4595.0	Semi standard non polar	33892256
3,6,7-Trihydroxy-4'-methoxyflavone 7-rhamnoside,3TBDMS,isomer #2	COC1=CC=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=CC(O)=C(OC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	4542.3	Semi standard non polar	33892256
3,6,7-Trihydroxy-4'-methoxyflavone 7-rhamnoside,3TBDMS,isomer #3	COC1=CC=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=CC(O[Si](C)(C)C(C)(C)C)=C(OC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3O2)C=C1	4565.5	Semi standard non polar	33892256
3,6,7-Trihydroxy-4'-methoxyflavone 7-rhamnoside,3TBDMS,isomer #4	COC1=CC=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=CC(O)=C(OC4OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	4520.7	Semi standard non polar	33892256
3,6,7-Trihydroxy-4'-methoxyflavone 7-rhamnoside,3TBDMS,isomer #5	COC1=CC=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=CC(O[Si](C)(C)C(C)(C)C)=C(OC4OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)C=C1	4548.0	Semi standard non polar	33892256
3,6,7-Trihydroxy-4'-methoxyflavone 7-rhamnoside,3TBDMS,isomer #6	COC1=CC=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=CC(O[Si](C)(C)C(C)(C)C)=C(OC4OC(C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	4527.4	Semi standard non polar	33892256
3,6,7-Trihydroxy-4'-methoxyflavone 7-rhamnoside,3TBDMS,isomer #7	COC1=CC=C(C2=C(O)C(=O)C3=CC(O[Si](C)(C)C(C)(C)C)=C(OC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)C=C1	4581.6	Semi standard non polar	33892256
3,6,7-Trihydroxy-4'-methoxyflavone 7-rhamnoside,3TBDMS,isomer #8	COC1=CC=C(C2=C(O)C(=O)C3=CC(O[Si](C)(C)C(C)(C)C)=C(OC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	4591.1	Semi standard non polar	33892256
3,6,7-Trihydroxy-4'-methoxyflavone 7-rhamnoside,3TBDMS,isomer #9	COC1=CC=C(C2=C(O)C(=O)C3=CC(O[Si](C)(C)C(C)(C)C)=C(OC4OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	4576.0	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 - 3,6,7-Trihydroxy-4'-methoxyflavone 7-rhamnoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-056r-9103400000-fec7b5dd09171f8b7b19	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,6,7-Trihydroxy-4'-methoxyflavone 7-rhamnoside GC-MS (3 TMS) - 70eV, Positive	splash10-0002-4560019000-001bc9c779a910b428ca	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,6,7-Trihydroxy-4'-methoxyflavone 7-rhamnoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,6,7-Trihydroxy-4'-methoxyflavone 7-rhamnoside 10V, Positive-QTOF	splash10-0udj-0148900000-14c3d5c39400961cb0b1	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,6,7-Trihydroxy-4'-methoxyflavone 7-rhamnoside 20V, Positive-QTOF	splash10-0uk9-0297100000-b690f946564b14cc9dce	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,6,7-Trihydroxy-4'-methoxyflavone 7-rhamnoside 40V, Positive-QTOF	splash10-0abi-0951000000-8f0489b06b64c19ccd47	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,6,7-Trihydroxy-4'-methoxyflavone 7-rhamnoside 10V, Negative-QTOF	splash10-0002-2252900000-576dba20e5cabff859af	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,6,7-Trihydroxy-4'-methoxyflavone 7-rhamnoside 20V, Negative-QTOF	splash10-0002-1191200000-7d2ef6a882af9b230976	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,6,7-Trihydroxy-4'-methoxyflavone 7-rhamnoside 40V, Negative-QTOF	splash10-008d-2490000000-a8e479a1be465604174c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,6,7-Trihydroxy-4'-methoxyflavone 7-rhamnoside 10V, Negative-QTOF	splash10-0002-0000900000-5e89e0d29d6c2cbc227c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,6,7-Trihydroxy-4'-methoxyflavone 7-rhamnoside 20V, Negative-QTOF	splash10-0002-0021900000-47bcad3baefef44ce390	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,6,7-Trihydroxy-4'-methoxyflavone 7-rhamnoside 40V, Negative-QTOF	splash10-0a4j-2980400000-92ef7493f3c9fafbad92	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,6,7-Trihydroxy-4'-methoxyflavone 7-rhamnoside 10V, Positive-QTOF	splash10-0002-0000900000-99c79461d49cc9bfd1fd	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,6,7-Trihydroxy-4'-methoxyflavone 7-rhamnoside 20V, Positive-QTOF	splash10-0002-0000900000-d32bff84218db833b4b1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,6,7-Trihydroxy-4'-methoxyflavone 7-rhamnoside 40V, Positive-QTOF	splash10-0002-2091500000-630decd74a60784dd741	2021-09-24	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

FDB021412

KNApSAcK ID

C00013735

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

74977979

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

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

Showing metabocard for 3,6,7-Trihydroxy-4'-methoxyflavone 7-rhamnoside (HMDB0041455)

MOL for HMDB0041455 (3,6,7-Trihydroxy-4'-methoxyflavone 7-rhamnoside)

3D MOL for HMDB0041455 (3,6,7-Trihydroxy-4'-methoxyflavone 7-rhamnoside)

3D SDF for HMDB0041455 (3,6,7-Trihydroxy-4'-methoxyflavone 7-rhamnoside)

3D-SDF for HMDB0041455 (3,6,7-Trihydroxy-4'-methoxyflavone 7-rhamnoside)

PDB for HMDB0041455 (3,6,7-Trihydroxy-4'-methoxyflavone 7-rhamnoside)

3D PDB for HMDB0041455 (3,6,7-Trihydroxy-4'-methoxyflavone 7-rhamnoside)

SMILES for HMDB0041455 (3,6,7-Trihydroxy-4'-methoxyflavone 7-rhamnoside)

INCHI for HMDB0041455 (3,6,7-Trihydroxy-4'-methoxyflavone 7-rhamnoside)

Structure for HMDB0041455 (3,6,7-Trihydroxy-4'-methoxyflavone 7-rhamnoside)

3D Structure for HMDB0041455 (3,6,7-Trihydroxy-4'-methoxyflavone 7-rhamnoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra