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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:49:10 UTC

Update Date

2022-03-07 02:55:24 UTC

HMDB ID

HMDB0037568

Secondary Accession Numbers

HMDB37568

Metabolite Identification

Common Name

6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone

Description

6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone belongs to the class of organic compounds known as flavonoid c-glycosides. Flavonoid C-glycosides are compounds containing a carbohydrate moiety which is C-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone. Based on a literature review very few articles have been published on 6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone.

Structure

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


  Mrv0541 05061309512D          

 34 37  0  0  0  0            999 V2000
   -2.8579   -1.6500    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    1.2375    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
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    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
   -2.8579    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
   -0.7145    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
    2.1434    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
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    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
    5.7158    2.4750    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    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
  4  3  2  0  0  0  0
  9  3  1  0  0  0  0
  9  5  2  0  0  0  0
 10  4  1  0  0  0  0
 11  6  1  0  0  0  0
 12  6  2  0  0  0  0
 12  9  1  0  0  0  0
 13  5  1  0  0  0  0
 13 10  2  0  0  0  0
 14  7  2  0  0  0  0
 15  7  1  0  0  0  0
 16  8  1  0  0  0  0
 17 11  1  0  0  0  0
 17 15  2  0  0  0  0
 18 14  1  0  0  0  0
 19 16  1  0  0  0  0
 20 17  1  0  0  0  0
 20 18  2  0  0  0  0
 21 19  1  0  0  0  0
 22 21  1  0  0  0  0
 23 18  1  0  0  0  0
 23 22  1  0  0  0  0
 24  8  1  0  0  0  0
 25 10  1  0  0  0  0
 26 11  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 22  1  0  0  0  0
 31  1  1  0  0  0  0
 31 13  1  0  0  0  0
 32  2  1  0  0  0  0
 32 14  1  0  0  0  0
 33 12  1  0  0  0  0
 33 15  1  0  0  0  0
 34 16  1  0  0  0  0
 34 23  1  0  0  0  0
M  END

HMDB0037568
     RDKit          3D
6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone
 58 61  0  0  0  0  0  0  0  0999 V2000
    7.9092   -1.1606   -1.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0374    0.1384   -0.8285 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8845    0.7606   -0.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6599    0.1466   -0.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5343    0.7528   -0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2007    0.1553   -0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0104   -1.0899   -0.6177 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7368   -1.6747   -0.6838 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6151   -2.8254   -1.1845 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6734   -0.9640   -0.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5908   -1.4900   -0.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9200   -2.7126   -0.7375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7049   -0.7447    0.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0393   -1.3815    0.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2881   -1.4090   -1.2101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4066   -0.8846   -1.7187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4589   -1.9193   -2.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8632   -2.6837   -1.0395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0043    0.2904   -0.9710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2318    1.4267   -1.1615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1706   -0.0306    0.4892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3143    1.1253    1.2090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0850   -0.8827    1.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6234   -0.5187    2.2923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4037    0.4762    0.7781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3912    1.2944    1.2952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2011    2.5598    1.8364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1091    1.0146    0.8204 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9265    0.2766    0.3251 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1346    0.7690    0.3593 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6215    2.0345    0.5337 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8158    2.6747    0.6346 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9495    2.0388    0.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1783    2.6479    0.2591 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2042   -1.1471   -2.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8734   -1.5648   -1.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5037   -1.8516   -0.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6306   -0.8430   -0.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8364   -1.6786   -1.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4193   -3.4146   -1.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8075   -2.4713    0.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1260   -0.4342   -2.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9718   -2.5834   -2.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2806   -1.4007   -2.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7573   -2.5097   -0.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9898    0.4894   -1.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7152    2.1885   -1.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1900   -0.5363    0.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1707    1.2560    1.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6836   -1.8686    1.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3102   -0.4518    2.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4368    2.6107    2.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9510    3.3260    1.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1465    2.9319    2.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0615    2.0010    1.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6866    2.4955    0.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8306    3.6715    1.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2478    3.5746    0.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 13 25  2  0
 25 26  1  0
 26 27  1  0
 25 28  1  0
 28 29  2  0
 29 30  1  0
  5 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33  3  1  0
 30  6  1  0
 29 10  1  0
 23 14  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  7 39  1  0
 12 40  1  0
 14 41  1  0
 16 42  1  0
 17 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
 23 50  1  0
 24 51  1  0
 27 52  1  0
 27 53  1  0
 27 54  1  0
 28 55  1  0
 31 56  1  0
 32 57  1  0
 34 58  1  0
M  END


  Mrv0541 05061309512D          

 34 37  0  0  0  0            999 V2000
   -2.8579   -1.6500    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    1.2375    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
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    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
   -2.8579    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
   -0.7145    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
    2.1434    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
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    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
    5.7158    2.4750    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    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
  4  3  2  0  0  0  0
  9  3  1  0  0  0  0
  9  5  2  0  0  0  0
 10  4  1  0  0  0  0
 11  6  1  0  0  0  0
 12  6  2  0  0  0  0
 12  9  1  0  0  0  0
 13  5  1  0  0  0  0
 13 10  2  0  0  0  0
 14  7  2  0  0  0  0
 15  7  1  0  0  0  0
 16  8  1  0  0  0  0
 17 11  1  0  0  0  0
 17 15  2  0  0  0  0
 18 14  1  0  0  0  0
 19 16  1  0  0  0  0
 20 17  1  0  0  0  0
 20 18  2  0  0  0  0
 21 19  1  0  0  0  0
 22 21  1  0  0  0  0
 23 18  1  0  0  0  0
 23 22  1  0  0  0  0
 24  8  1  0  0  0  0
 25 10  1  0  0  0  0
 26 11  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 22  1  0  0  0  0
 31  1  1  0  0  0  0
 31 13  1  0  0  0  0
 32  2  1  0  0  0  0
 32 14  1  0  0  0  0
 33 12  1  0  0  0  0
 33 15  1  0  0  0  0
 34 16  1  0  0  0  0
 34 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037568

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC2=C(C(=O)C=C(O2)C2=CC(OC)=C(O)C=C2)C(O)=C1C1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C23H24O11/c1-31-13-5-9(3-4-10(13)25)12-6-11(26)17-15(33-12)7-14(32-2)18(20(17)28)23-22(30)21(29)19(27)16(8-24)34-23/h3-7,16,19,21-25,27-30H,8H2,1-2H3

> <INCHI_KEY>
JCIFZANQIXZLGH-UHFFFAOYSA-N

> <FORMULA>
C23H24O11

> <MOLECULAR_WEIGHT>
476.4301

> <EXACT_MASS>
476.13186161

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
47.659233918513564

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.61

> <JCHEM_LOGP>
-0.062408980999999863

> <ALOGPS_LOGS>
-2.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.236118956098839

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.096958880566927

> <JCHEM_PKA_STRONGEST_BASIC>
-2.97919262769486

> <JCHEM_POLAR_SURFACE_AREA>
175.36999999999998

> <JCHEM_REFRACTIVITY>
116.97769999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.22e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037568
     RDKit          3D
6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone
 58 61  0  0  0  0  0  0  0  0999 V2000
    7.9092   -1.1606   -1.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0374    0.1384   -0.8285 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8845    0.7606   -0.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6599    0.1466   -0.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5343    0.7528   -0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2007    0.1553   -0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0104   -1.0899   -0.6177 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7368   -1.6747   -0.6838 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6151   -2.8254   -1.1845 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6734   -0.9640   -0.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5908   -1.4900   -0.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9200   -2.7126   -0.7375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7049   -0.7447    0.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0393   -1.3815    0.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2881   -1.4090   -1.2101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4066   -0.8846   -1.7187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4589   -1.9193   -2.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8632   -2.6837   -1.0395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0043    0.2904   -0.9710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2318    1.4267   -1.1615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1706   -0.0306    0.4892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3143    1.1253    1.2090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0850   -0.8827    1.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6234   -0.5187    2.2923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4037    0.4762    0.7781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3912    1.2944    1.2952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2011    2.5598    1.8364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1091    1.0146    0.8204 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9265    0.2766    0.3251 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1346    0.7690    0.3593 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6215    2.0345    0.5337 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8158    2.6747    0.6346 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9495    2.0388    0.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1783    2.6479    0.2591 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2042   -1.1471   -2.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8734   -1.5648   -1.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5037   -1.8516   -0.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6306   -0.8430   -0.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8364   -1.6786   -1.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4193   -3.4146   -1.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8075   -2.4713    0.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1260   -0.4342   -2.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9718   -2.5834   -2.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2806   -1.4007   -2.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7573   -2.5097   -0.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9898    0.4894   -1.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7152    2.1885   -1.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1900   -0.5363    0.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1707    1.2560    1.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6836   -1.8686    1.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3102   -0.4518    2.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4368    2.6107    2.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9510    3.3260    1.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1465    2.9319    2.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0615    2.0010    1.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6866    2.4955    0.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8306    3.6715    1.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2478    3.5746    0.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 13 25  2  0
 25 26  1  0
 26 27  1  0
 25 28  1  0
 28 29  2  0
 29 30  1  0
  5 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33  3  1  0
 30  6  1  0
 29 10  1  0
 23 14  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  7 39  1  0
 12 40  1  0
 14 41  1  0
 16 42  1  0
 17 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
 23 50  1  0
 24 51  1  0
 27 52  1  0
 27 53  1  0
 27 54  1  0
 28 55  1  0
 31 56  1  0
 32 57  1  0
 34 58  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  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001   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       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      10.669   4.620   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       9.336   6.930   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       6.668   8.470   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       4.001   6.930   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
CONECT    1   31                                                            
CONECT    2   32                                                            
CONECT    3    4    9                                                       
CONECT    4    3   10                                                       
CONECT    5    9   13                                                       
CONECT    6   11   12                                                       
CONECT    7   14   15                                                       
CONECT    8   16   24                                                       
CONECT    9    3    5   12                                                  
CONECT   10    4   13   25                                                  
CONECT   11    6   17   26                                                  
CONECT   12    6    9   33                                                  
CONECT   13    5   10   31                                                  
CONECT   14    7   18   32                                                  
CONECT   15    7   17   33                                                  
CONECT   16    8   19   34                                                  
CONECT   17   11   15   20                                                  
CONECT   18   14   20   23                                                  
CONECT   19   16   21   27                                                  
CONECT   20   17   18   28                                                  
CONECT   21   19   22   29                                                  
CONECT   22   21   23   30                                                  
CONECT   23   18   22   34                                                  
CONECT   24    8                                                            
CONECT   25   10                                                            
CONECT   26   11                                                            
CONECT   27   19                                                            
CONECT   28   20                                                            
CONECT   29   21                                                            
CONECT   30   22                                                            
CONECT   31    1   13                                                       
CONECT   32    2   14                                                       
CONECT   33   12   15                                                       
CONECT   34   16   23                                                       
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

COMPND    HMDB0037568
HETATM    1  C1  UNL     1       7.909  -1.161  -1.380  1.00  0.00           C  
HETATM    2  O1  UNL     1       8.037   0.138  -0.828  1.00  0.00           O  
HETATM    3  C2  UNL     1       6.884   0.761  -0.377  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.660   0.147  -0.462  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.534   0.753  -0.021  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.201   0.155  -0.084  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.010  -1.090  -0.618  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.737  -1.675  -0.684  1.00  0.00           C  
HETATM    9  O2  UNL     1       1.615  -2.825  -1.185  1.00  0.00           O  
HETATM   10  C8  UNL     1       0.673  -0.964  -0.197  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.591  -1.490  -0.237  1.00  0.00           C  
HETATM   12  O3  UNL     1      -0.920  -2.713  -0.738  1.00  0.00           O  
HETATM   13  C10 UNL     1      -1.705  -0.745   0.275  1.00  0.00           C  
HETATM   14  C11 UNL     1      -3.039  -1.381   0.158  1.00  0.00           C  
HETATM   15  O4  UNL     1      -3.288  -1.409  -1.210  1.00  0.00           O  
HETATM   16  C12 UNL     1      -4.407  -0.885  -1.719  1.00  0.00           C  
HETATM   17  C13 UNL     1      -5.459  -1.919  -2.095  1.00  0.00           C  
HETATM   18  O5  UNL     1      -5.863  -2.684  -1.040  1.00  0.00           O  
HETATM   19  C14 UNL     1      -5.004   0.290  -0.971  1.00  0.00           C  
HETATM   20  O6  UNL     1      -4.232   1.427  -1.162  1.00  0.00           O  
HETATM   21  C15 UNL     1      -5.171  -0.031   0.489  1.00  0.00           C  
HETATM   22  O7  UNL     1      -5.314   1.125   1.209  1.00  0.00           O  
HETATM   23  C16 UNL     1      -4.085  -0.883   1.033  1.00  0.00           C  
HETATM   24  O8  UNL     1      -3.623  -0.519   2.292  1.00  0.00           O  
HETATM   25  C17 UNL     1      -1.404   0.476   0.778  1.00  0.00           C  
HETATM   26  O9  UNL     1      -2.391   1.294   1.295  1.00  0.00           O  
HETATM   27  C18 UNL     1      -2.201   2.560   1.836  1.00  0.00           C  
HETATM   28  C19 UNL     1      -0.109   1.015   0.820  1.00  0.00           C  
HETATM   29  C20 UNL     1       0.926   0.277   0.325  1.00  0.00           C  
HETATM   30  O10 UNL     1       2.135   0.769   0.359  1.00  0.00           O  
HETATM   31  C21 UNL     1       4.621   2.035   0.534  1.00  0.00           C  
HETATM   32  C22 UNL     1       5.816   2.675   0.635  1.00  0.00           C  
HETATM   33  C23 UNL     1       6.950   2.039   0.179  1.00  0.00           C  
HETATM   34  O11 UNL     1       8.178   2.648   0.259  1.00  0.00           O  
HETATM   35  H1  UNL     1       7.204  -1.147  -2.244  1.00  0.00           H  
HETATM   36  H2  UNL     1       8.873  -1.565  -1.711  1.00  0.00           H  
HETATM   37  H3  UNL     1       7.504  -1.852  -0.602  1.00  0.00           H  
HETATM   38  H4  UNL     1       5.631  -0.843  -0.896  1.00  0.00           H  
HETATM   39  H5  UNL     1       3.836  -1.679  -1.013  1.00  0.00           H  
HETATM   40  H6  UNL     1      -0.419  -3.415  -1.130  1.00  0.00           H  
HETATM   41  H7  UNL     1      -2.807  -2.471   0.451  1.00  0.00           H  
HETATM   42  H8  UNL     1      -4.126  -0.434  -2.724  1.00  0.00           H  
HETATM   43  H9  UNL     1      -4.972  -2.583  -2.842  1.00  0.00           H  
HETATM   44  H10 UNL     1      -6.281  -1.401  -2.635  1.00  0.00           H  
HETATM   45  H11 UNL     1      -6.757  -2.510  -0.683  1.00  0.00           H  
HETATM   46  H12 UNL     1      -5.990   0.489  -1.438  1.00  0.00           H  
HETATM   47  H13 UNL     1      -4.715   2.189  -1.537  1.00  0.00           H  
HETATM   48  H14 UNL     1      -6.190  -0.536   0.566  1.00  0.00           H  
HETATM   49  H15 UNL     1      -6.171   1.256   1.658  1.00  0.00           H  
HETATM   50  H16 UNL     1      -4.684  -1.869   1.332  1.00  0.00           H  
HETATM   51  H17 UNL     1      -4.310  -0.452   2.985  1.00  0.00           H  
HETATM   52  H18 UNL     1      -1.437   2.611   2.633  1.00  0.00           H  
HETATM   53  H19 UNL     1      -1.951   3.326   1.074  1.00  0.00           H  
HETATM   54  H20 UNL     1      -3.146   2.932   2.315  1.00  0.00           H  
HETATM   55  H21 UNL     1       0.061   2.001   1.242  1.00  0.00           H  
HETATM   56  H22 UNL     1       3.687   2.496   0.881  1.00  0.00           H  
HETATM   57  H23 UNL     1       5.831   3.671   1.077  1.00  0.00           H  
HETATM   58  H24 UNL     1       8.248   3.575   0.659  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3
CONECT    3    4    4   33
CONECT    4    5   38
CONECT    5    6   31   31
CONECT    6    7    7   30
CONECT    7    8   39
CONECT    8    9    9   10
CONECT   10   11   11   29
CONECT   11   12   13
CONECT   12   40
CONECT   13   14   25   25
CONECT   14   15   23   41
CONECT   15   16
CONECT   16   17   19   42
CONECT   17   18   43   44
CONECT   18   45
CONECT   19   20   21   46
CONECT   20   47
CONECT   21   22   23   48
CONECT   22   49
CONECT   23   24   50
CONECT   24   51
CONECT   25   26   28
CONECT   26   27
CONECT   27   52   53   54
CONECT   28   29   29   55
CONECT   29   30
CONECT   31   32   56
CONECT   32   33   33   57
CONECT   33   34
CONECT   34   58
END

HMDB0037568
     RDKit          3D
6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone
 58 61  0  0  0  0  0  0  0  0999 V2000
    7.9092   -1.1606   -1.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0374    0.1384   -0.8285 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8845    0.7606   -0.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6599    0.1466   -0.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5343    0.7528   -0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2007    0.1553   -0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0104   -1.0899   -0.6177 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7368   -1.6747   -0.6838 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6151   -2.8254   -1.1845 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6734   -0.9640   -0.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5908   -1.4900   -0.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9200   -2.7126   -0.7375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7049   -0.7447    0.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0393   -1.3815    0.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2881   -1.4090   -1.2101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4066   -0.8846   -1.7187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4589   -1.9193   -2.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8632   -2.6837   -1.0395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0043    0.2904   -0.9710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2318    1.4267   -1.1615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1706   -0.0306    0.4892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3143    1.1253    1.2090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0850   -0.8827    1.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6234   -0.5187    2.2923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4037    0.4762    0.7781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3912    1.2944    1.2952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2011    2.5598    1.8364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1091    1.0146    0.8204 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9265    0.2766    0.3251 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1346    0.7690    0.3593 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6215    2.0345    0.5337 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8158    2.6747    0.6346 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9495    2.0388    0.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1783    2.6479    0.2591 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2042   -1.1471   -2.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8734   -1.5648   -1.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5037   -1.8516   -0.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6306   -0.8430   -0.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8364   -1.6786   -1.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4193   -3.4146   -1.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8075   -2.4713    0.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1260   -0.4342   -2.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9718   -2.5834   -2.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2806   -1.4007   -2.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7573   -2.5097   -0.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9898    0.4894   -1.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7152    2.1885   -1.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1900   -0.5363    0.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1707    1.2560    1.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6836   -1.8686    1.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3102   -0.4518    2.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4368    2.6107    2.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9510    3.3260    1.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1465    2.9319    2.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0615    2.0010    1.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6866    2.4955    0.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8306    3.6715    1.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2478    3.5746    0.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 13 25  2  0
 25 26  1  0
 26 27  1  0
 25 28  1  0
 28 29  2  0
 29 30  1  0
  5 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33  3  1  0
 30  6  1  0
 29 10  1  0
 23 14  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  7 39  1  0
 12 40  1  0
 14 41  1  0
 16 42  1  0
 17 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
 23 50  1  0
 24 51  1  0
 27 52  1  0
 27 53  1  0
 27 54  1  0
 28 55  1  0
 31 56  1  0
 32 57  1  0
 34 58  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
6-b-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone	Generator
6-Β-D-glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone	Generator
6-beta-D-Glucopyranosyl-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-4H-1-benzopyran-4-one	HMDB
7,3'-Di-O-methylisoorientin	HMDB
Isoorientin 7,3'-dimethyl ether	HMDB

Chemical Formula

C₂₃H₂₄O₁₁

Average Molecular Weight

476.4301

Monoisotopic Molecular Weight

476.13186161

IUPAC Name

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

Traditional Name

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

CAS Registry Number

74198-15-5

SMILES

COC1=CC2=C(C(=O)C=C(O2)C2=CC(OC)=C(O)C=C2)C(O)=C1C1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C23H24O11/c1-31-13-5-9(3-4-10(13)25)12-6-11(26)17-15(33-12)7-14(32-2)18(20(17)28)23-22(30)21(29)19(27)16(8-24)34-23/h3-7,16,19,21-25,27-30H,8H2,1-2H3

InChI Key

JCIFZANQIXZLGH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid c-glycosides. Flavonoid C-glycosides are compounds containing a carbohydrate moiety which is C-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid C-glycosides

Alternative Parents

Substituents

Flavonoid c-glycoside
3p-methoxyflavonoid-skeleton
7-methoxyflavonoid-skeleton
Hydroxyflavonoid
Flavone
4'-hydroxyflavonoid
5-hydroxyflavonoid
Phenolic glycoside
Hexose monosaccharide
C-glycosyl compound
Chromone
Glycosyl compound
Benzopyran
1-benzopyran
Methoxyphenol
Methoxybenzene
Anisole
Phenol ether
Phenoxy compound
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Pyranone
1-hydroxy-4-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Pyran
Oxane
Monosaccharide
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Ether
Dialkyl ether
Organoheterocyclic compound
Oxacycle
Polyol
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: HMDB0037568)
Cytoplasm (HMDB: HMDB0037568)

Source

Exogenous

Exogenous (HMDB: HMDB0037568)

Food

Food (HMDB: HMDB0037568)

Endogenous

Plant

Plant (HMDB: HMDB0037568)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0037568)

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.82 g/L	ALOGPS
logP	0.61	ALOGPS
logP	-0.062	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	8.1	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	116.98 m³·mol⁻¹	ChemAxon
Polarizability	47.66 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]+	204.828	30932474
DeepCCS	[M-H]-	202.432	30932474
DeepCCS	[M-2H]-	235.315	30932474
DeepCCS	[M+Na]+	210.741	30932474
AllCCS	[M+H]+	213.9	32859911
AllCCS	[M+H-H2O]+	211.5	32859911
AllCCS	[M+NH4]+	216.0	32859911
AllCCS	[M+Na]+	216.7	32859911
AllCCS	[M-H]-	212.8	32859911
AllCCS	[M+Na-2H]-	214.0	32859911
AllCCS	[M+HCOO]-	215.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone	COC1=CC2=C(C(=O)C=C(O2)C2=CC(OC)=C(O)C=C2)C(O)=C1C1OC(CO)C(O)C(O)C1O	5341.3	Standard polar	33892256
6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone	COC1=CC2=C(C(=O)C=C(O2)C2=CC(OC)=C(O)C=C2)C(O)=C1C1OC(CO)C(O)C(O)C1O	4100.3	Standard non polar	33892256
6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone	COC1=CC2=C(C(=O)C=C(O2)C2=CC(OC)=C(O)C=C2)C(O)=C1C1OC(CO)C(O)C(O)C1O	4611.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone,1TMS,isomer #1	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O)C4O)=C(OC)C=C3O2)=CC=C1O[Si](C)(C)C	4431.4	Semi standard non polar	33892256
6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone,1TMS,isomer #2	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(CO)C(O)C(O)C4O)=C(OC)C=C3O2)=CC=C1O	4487.1	Semi standard non polar	33892256
6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone,1TMS,isomer #3	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4O)=C(OC)C=C3O2)=CC=C1O	4422.6	Semi standard non polar	33892256
6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone,1TMS,isomer #4	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C(OC)C=C3O2)=CC=C1O	4403.9	Semi standard non polar	33892256
6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone,1TMS,isomer #5	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C(OC)C=C3O2)=CC=C1O	4423.6	Semi standard non polar	33892256
6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone,1TMS,isomer #6	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C(OC)C=C3O2)=CC=C1O	4406.9	Semi standard non polar	33892256
6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone,2TMS,isomer #1	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(CO)C(O)C(O)C4O)=C(OC)C=C3O2)=CC=C1O[Si](C)(C)C	4305.2	Semi standard non polar	33892256
6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone,2TMS,isomer #10	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)=C(OC)C=C3O2)=CC=C1O	4242.8	Semi standard non polar	33892256
6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone,2TMS,isomer #11	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)=C(OC)C=C3O2)=CC=C1O	4252.0	Semi standard non polar	33892256
6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone,2TMS,isomer #12	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)=C(OC)C=C3O2)=CC=C1O	4228.2	Semi standard non polar	33892256
6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone,2TMS,isomer #13	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C(OC)C=C3O2)=CC=C1O	4248.0	Semi standard non polar	33892256
6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone,2TMS,isomer #14	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C(OC)C=C3O2)=CC=C1O	4230.1	Semi standard non polar	33892256
6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone,2TMS,isomer #15	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C(OC)C=C3O2)=CC=C1O	4248.7	Semi standard non polar	33892256
6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone,2TMS,isomer #2	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4O)=C(OC)C=C3O2)=CC=C1O[Si](C)(C)C	4268.4	Semi standard non polar	33892256
6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone,2TMS,isomer #3	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C(OC)C=C3O2)=CC=C1O[Si](C)(C)C	4258.0	Semi standard non polar	33892256
6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone,2TMS,isomer #4	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C(OC)C=C3O2)=CC=C1O[Si](C)(C)C	4261.9	Semi standard non polar	33892256
6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone,2TMS,isomer #5	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C(OC)C=C3O2)=CC=C1O[Si](C)(C)C	4265.0	Semi standard non polar	33892256
6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone,2TMS,isomer #6	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4O)=C(OC)C=C3O2)=CC=C1O	4251.2	Semi standard non polar	33892256
6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone,2TMS,isomer #7	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C(OC)C=C3O2)=CC=C1O	4234.6	Semi standard non polar	33892256
6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone,2TMS,isomer #8	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C(OC)C=C3O2)=CC=C1O	4282.5	Semi standard non polar	33892256
6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone,2TMS,isomer #9	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C(OC)C=C3O2)=CC=C1O	4242.5	Semi standard non polar	33892256
6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone,3TMS,isomer #1	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4O)=C(OC)C=C3O2)=CC=C1O[Si](C)(C)C	4121.1	Semi standard non polar	33892256
6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone,3TMS,isomer #10	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C(OC)C=C3O2)=CC=C1O[Si](C)(C)C	4147.2	Semi standard non polar	33892256
6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone,3TMS,isomer #11	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)=C(OC)C=C3O2)=CC=C1O	4076.1	Semi standard non polar	33892256
6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone,3TMS,isomer #12	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)=C(OC)C=C3O2)=CC=C1O	4120.8	Semi standard non polar	33892256
6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone,3TMS,isomer #13	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)=C(OC)C=C3O2)=CC=C1O	4063.7	Semi standard non polar	33892256
6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone,3TMS,isomer #14	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C(OC)C=C3O2)=CC=C1O	4086.4	Semi standard non polar	33892256
6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone,3TMS,isomer #15	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C(OC)C=C3O2)=CC=C1O	4087.7	Semi standard non polar	33892256
6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone,3TMS,isomer #16	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C(OC)C=C3O2)=CC=C1O	4092.3	Semi standard non polar	33892256
6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone,3TMS,isomer #17	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C(OC)C=C3O2)=CC=C1O	4114.2	Semi standard non polar	33892256
6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone,3TMS,isomer #18	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C(OC)C=C3O2)=CC=C1O	4100.9	Semi standard non polar	33892256
6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone,3TMS,isomer #19	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C(OC)C=C3O2)=CC=C1O	4089.2	Semi standard non polar	33892256
6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone,3TMS,isomer #2	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C(OC)C=C3O2)=CC=C1O[Si](C)(C)C	4125.4	Semi standard non polar	33892256
6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone,3TMS,isomer #20	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C(OC)C=C3O2)=CC=C1O	4118.9	Semi standard non polar	33892256
6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone,3TMS,isomer #3	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C(OC)C=C3O2)=CC=C1O[Si](C)(C)C	4163.6	Semi standard non polar	33892256
6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone,3TMS,isomer #4	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C(OC)C=C3O2)=CC=C1O[Si](C)(C)C	4137.8	Semi standard non polar	33892256
6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone,3TMS,isomer #5	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)=C(OC)C=C3O2)=CC=C1O[Si](C)(C)C	4129.8	Semi standard non polar	33892256
6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone,3TMS,isomer #6	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)=C(OC)C=C3O2)=CC=C1O[Si](C)(C)C	4128.4	Semi standard non polar	33892256
6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone,3TMS,isomer #7	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)=C(OC)C=C3O2)=CC=C1O[Si](C)(C)C	4110.6	Semi standard non polar	33892256
6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone,3TMS,isomer #8	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C(OC)C=C3O2)=CC=C1O[Si](C)(C)C	4151.4	Semi standard non polar	33892256
6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone,3TMS,isomer #9	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C(OC)C=C3O2)=CC=C1O[Si](C)(C)C	4135.0	Semi standard non polar	33892256
6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone,4TMS,isomer #1	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)=C(OC)C=C3O2)=CC=C1O[Si](C)(C)C	4008.0	Semi standard non polar	33892256
6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone,4TMS,isomer #10	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C(OC)C=C3O2)=CC=C1O[Si](C)(C)C	4051.9	Semi standard non polar	33892256
6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone,4TMS,isomer #11	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C(OC)C=C3O2)=CC=C1O	3994.3	Semi standard non polar	33892256
6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone,4TMS,isomer #12	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C(OC)C=C3O2)=CC=C1O	3997.2	Semi standard non polar	33892256
6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone,4TMS,isomer #13	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C(OC)C=C3O2)=CC=C1O	3981.2	Semi standard non polar	33892256
6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone,4TMS,isomer #14	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C(OC)C=C3O2)=CC=C1O	3991.3	Semi standard non polar	33892256
6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone,4TMS,isomer #15	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C(OC)C=C3O2)=CC=C1O	4021.7	Semi standard non polar	33892256
6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone,4TMS,isomer #2	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)=C(OC)C=C3O2)=CC=C1O[Si](C)(C)C	4064.6	Semi standard non polar	33892256
6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone,4TMS,isomer #3	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)=C(OC)C=C3O2)=CC=C1O[Si](C)(C)C	3998.7	Semi standard non polar	33892256
6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone,4TMS,isomer #4	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C(OC)C=C3O2)=CC=C1O[Si](C)(C)C	4034.8	Semi standard non polar	33892256
6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone,4TMS,isomer #5	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C(OC)C=C3O2)=CC=C1O[Si](C)(C)C	4034.4	Semi standard non polar	33892256
6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone,4TMS,isomer #6	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C(OC)C=C3O2)=CC=C1O[Si](C)(C)C	4039.0	Semi standard non polar	33892256
6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone,4TMS,isomer #7	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C(OC)C=C3O2)=CC=C1O[Si](C)(C)C	4040.6	Semi standard non polar	33892256
6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone,4TMS,isomer #8	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C(OC)C=C3O2)=CC=C1O[Si](C)(C)C	4039.9	Semi standard non polar	33892256
6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone,4TMS,isomer #9	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C(OC)C=C3O2)=CC=C1O[Si](C)(C)C	4030.6	Semi standard non polar	33892256
6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone,5TMS,isomer #1	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C(OC)C=C3O2)=CC=C1O[Si](C)(C)C	3977.0	Semi standard non polar	33892256
6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone,5TMS,isomer #2	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C(OC)C=C3O2)=CC=C1O[Si](C)(C)C	3991.2	Semi standard non polar	33892256
6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone,5TMS,isomer #3	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C(OC)C=C3O2)=CC=C1O[Si](C)(C)C	3959.5	Semi standard non polar	33892256
6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone,5TMS,isomer #4	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C(OC)C=C3O2)=CC=C1O[Si](C)(C)C	3966.8	Semi standard non polar	33892256
6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone,5TMS,isomer #5	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C(OC)C=C3O2)=CC=C1O[Si](C)(C)C	4013.2	Semi standard non polar	33892256
6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone,5TMS,isomer #6	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C(OC)C=C3O2)=CC=C1O	3952.5	Semi standard non polar	33892256
6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone,1TBDMS,isomer #1	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O)C4O)=C(OC)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4680.0	Semi standard non polar	33892256
6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone,1TBDMS,isomer #2	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(C4OC(CO)C(O)C(O)C4O)=C(OC)C=C3O2)=CC=C1O	4733.3	Semi standard non polar	33892256
6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone,1TBDMS,isomer #3	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)=C(OC)C=C3O2)=CC=C1O	4673.7	Semi standard non polar	33892256
6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone,1TBDMS,isomer #4	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=C(OC)C=C3O2)=CC=C1O	4703.5	Semi standard non polar	33892256
6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone,1TBDMS,isomer #5	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=C(OC)C=C3O2)=CC=C1O	4727.7	Semi standard non polar	33892256
6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone,1TBDMS,isomer #6	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=C(OC)C=C3O2)=CC=C1O	4717.6	Semi standard non polar	33892256
6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone,2TBDMS,isomer #1	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(C4OC(CO)C(O)C(O)C4O)=C(OC)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4823.1	Semi standard non polar	33892256
6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone,2TBDMS,isomer #10	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=C(OC)C=C3O2)=CC=C1O	4732.3	Semi standard non polar	33892256
6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone,2TBDMS,isomer #11	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=C(OC)C=C3O2)=CC=C1O	4773.6	Semi standard non polar	33892256
6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone,2TBDMS,isomer #12	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=C(OC)C=C3O2)=CC=C1O	4737.4	Semi standard non polar	33892256
6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone,2TBDMS,isomer #13	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)=C(OC)C=C3O2)=CC=C1O	4760.4	Semi standard non polar	33892256
6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone,2TBDMS,isomer #14	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)=C(OC)C=C3O2)=CC=C1O	4752.4	Semi standard non polar	33892256
6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone,2TBDMS,isomer #15	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)=C(OC)C=C3O2)=CC=C1O	4773.3	Semi standard non polar	33892256
6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone,2TBDMS,isomer #2	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)=C(OC)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4769.4	Semi standard non polar	33892256
6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone,2TBDMS,isomer #3	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=C(OC)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4755.5	Semi standard non polar	33892256
6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone,2TBDMS,isomer #4	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=C(OC)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4772.7	Semi standard non polar	33892256
6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone,2TBDMS,isomer #5	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=C(OC)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4774.6	Semi standard non polar	33892256
6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone,2TBDMS,isomer #6	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(C4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)=C(OC)C=C3O2)=CC=C1O	4767.0	Semi standard non polar	33892256
6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone,2TBDMS,isomer #7	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(C4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=C(OC)C=C3O2)=CC=C1O	4794.9	Semi standard non polar	33892256
6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone,2TBDMS,isomer #8	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(C4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=C(OC)C=C3O2)=CC=C1O	4819.3	Semi standard non polar	33892256
6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone,2TBDMS,isomer #9	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(C4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=C(OC)C=C3O2)=CC=C1O	4801.4	Semi standard non polar	33892256
6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone,3TBDMS,isomer #1	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(C4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)=C(OC)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4880.9	Semi standard non polar	33892256
6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone,3TBDMS,isomer #10	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)=C(OC)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4860.5	Semi standard non polar	33892256
6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone,3TBDMS,isomer #11	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(C4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=C(OC)C=C3O2)=CC=C1O	4829.5	Semi standard non polar	33892256
6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone,3TBDMS,isomer #12	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(C4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=C(OC)C=C3O2)=CC=C1O	4872.1	Semi standard non polar	33892256
6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone,3TBDMS,isomer #13	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(C4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=C(OC)C=C3O2)=CC=C1O	4823.1	Semi standard non polar	33892256
6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone,3TBDMS,isomer #14	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(C4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)=C(OC)C=C3O2)=CC=C1O	4858.8	Semi standard non polar	33892256
6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone,3TBDMS,isomer #15	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(C4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)=C(OC)C=C3O2)=CC=C1O	4860.0	Semi standard non polar	33892256
6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone,3TBDMS,isomer #16	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(C4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)=C(OC)C=C3O2)=CC=C1O	4860.0	Semi standard non polar	33892256
6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone,3TBDMS,isomer #17	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(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(OC)C=C3O2)=CC=C1O	4843.4	Semi standard non polar	33892256
6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone,3TBDMS,isomer #18	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(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(OC)C=C3O2)=CC=C1O	4840.1	Semi standard non polar	33892256
6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone,3TBDMS,isomer #19	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(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(OC)C=C3O2)=CC=C1O	4838.6	Semi standard non polar	33892256
6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone,3TBDMS,isomer #2	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(C4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=C(OC)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4885.1	Semi standard non polar	33892256
6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone,3TBDMS,isomer #20	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(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(OC)C=C3O2)=CC=C1O	4842.4	Semi standard non polar	33892256
6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone,3TBDMS,isomer #3	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(C4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=C(OC)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4908.1	Semi standard non polar	33892256
6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone,3TBDMS,isomer #4	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(C4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=C(OC)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4894.1	Semi standard non polar	33892256
6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone,3TBDMS,isomer #5	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=C(OC)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4856.2	Semi standard non polar	33892256
6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone,3TBDMS,isomer #6	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=C(OC)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4887.1	Semi standard non polar	33892256
6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone,3TBDMS,isomer #7	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=C(OC)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4857.8	Semi standard non polar	33892256
6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone,3TBDMS,isomer #8	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)=C(OC)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4854.5	Semi standard non polar	33892256
6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone,3TBDMS,isomer #9	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)=C(OC)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4849.8	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 - 6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone GC-MS (Non-derivatized) - 70eV, Positive	splash10-00vi-3109500000-dd64a98bf20b24bbe5aa	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone GC-MS (3 TMS) - 70eV, Positive	splash10-004i-0300359000-955c86601778ef5d221f	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone GC-MS (TBDMS_2_15) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone GC-MS (TBDMS_3_10) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone GC-MS (TBDMS_3_16) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone GC-MS (TBDMS_3_19) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone GC-MS (TBDMS_3_20) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone GC-MS ("6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone,2TBDMS,#15" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - 6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone 6V, Positive-QTOF	splash10-056r-0119800000-a6e3ba6d2329053c20f6	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone 6V, Positive-QTOF	splash10-056r-0119800000-0ebe88c0c1ce7995f4f0	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone 10V, Positive-QTOF	splash10-004i-0000900000-53b6565fac26dff7c072	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone 20V, Positive-QTOF	splash10-0a6v-2201900000-117c1ae6f7e6bfac722d	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone 40V, Positive-QTOF	splash10-0006-3109100000-a0ed45e91858df0efc5b	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone 10V, Negative-QTOF	splash10-004i-0002900000-ce93bd1dee79ba038c9a	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone 20V, Negative-QTOF	splash10-0adl-5108900000-810480f853c92928c800	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone 40V, Negative-QTOF	splash10-01ox-9118300000-bb8f95363734c0b2521d	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone 10V, Negative-QTOF	splash10-004i-0000900000-cce5cf91f65fbe896137	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone 20V, Negative-QTOF	splash10-01u0-0000900000-6e967d0073d3455c6f94	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone 10V, Positive-QTOF	splash10-004i-0000900000-7cbf18b12490f0831f54	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone 20V, Positive-QTOF	splash10-004i-0000900000-2787fdea0b3ac67ce053	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone 40V, Positive-QTOF	splash10-001i-0100900000-9c3da2da7e6f63ed636f	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB016653

KNApSAcK ID

C00006142

Chemspider ID

35014437

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

74385208

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 6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone (HMDB0037568)

MOL for HMDB0037568 (6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone)

3D MOL for HMDB0037568 (6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone)

3D SDF for HMDB0037568 (6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone)

3D-SDF for HMDB0037568 (6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone)

PDB for HMDB0037568 (6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone)

3D PDB for HMDB0037568 (6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone)

SMILES for HMDB0037568 (6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone)

INCHI for HMDB0037568 (6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone)

Structure for HMDB0037568 (6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone)

3D Structure for HMDB0037568 (6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra