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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:12:06 UTC

Update Date

2022-03-07 02:55:34 UTC

HMDB ID

HMDB0037936

Secondary Accession Numbers

HMDB37936

Metabolite Identification

Common Name

Quercetin 3-(2G-rhamnosylgentiobioside)

Description

Quercetin 3-(2G-rhamnosylgentiobioside) belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Quercetin 3-(2G-rhamnosylgentiobioside) has been detected, but not quantified in, pulses and soy beans (Glycine max). This could make quercetin 3-(2g-rhamnosylgentiobioside) a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Quercetin 3-(2G-rhamnosylgentiobioside).

Structure

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

  Mrv0541 05061310052D          

 54 59  0  0  0  0            999 V2000
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    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
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    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
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    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
   -0.7145   -3.7125    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
    2.1434   -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
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    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
   -1.4289   -6.6000    0.0000 O   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
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    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
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   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
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  9  1  1  0  0  0  0
 10  2  1  0  0  0  0
 10  4  2  0  0  0  0
 11  5  2  0  0  0  0
 11  6  1  0  0  0  0
 12  3  1  0  0  0  0
 13  4  1  0  0  0  0
 13 12  2  0  0  0  0
 14  5  1  0  0  0  0
 15  6  2  0  0  0  0
 16  7  1  0  0  0  0
 17  8  1  0  0  0  0
 18 14  2  0  0  0  0
 18 15  1  0  0  0  0
 19  9  1  0  0  0  0
 20 16  1  0  0  0  0
 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
 23 19  1  0  0  0  0
 24 20  1  0  0  0  0
 25 21  1  0  0  0  0
 26 24  1  0  0  0  0
 27 23  1  0  0  0  0
 28 10  1  0  0  0  0
 29 22  1  0  0  0  0
 29 28  2  0  0  0  0
 30 25  1  0  0  0  0
 31 26  1  0  0  0  0
 32 27  1  0  0  0  0
 33 30  1  0  0  0  0
 34  7  1  0  0  0  0
 35 11  1  0  0  0  0
 36 12  1  0  0  0  0
 37 13  1  0  0  0  0
 38 14  1  0  0  0  0
 39 19  1  0  0  0  0
 40 20  1  0  0  0  0
 41 21  1  0  0  0  0
 42 22  2  0  0  0  0
 43 23  1  0  0  0  0
 44 24  1  0  0  0  0
 45 25  1  0  0  0  0
 46 26  1  0  0  0  0
 47 27  1  0  0  0  0
 48  8  1  0  0  0  0
 48 31  1  0  0  0  0
 49  9  1  0  0  0  0
 49 32  1  0  0  0  0
 50 15  1  0  0  0  0
 50 28  1  0  0  0  0
 51 16  1  0  0  0  0
 51 31  1  0  0  0  0
 52 17  1  0  0  0  0
 52 33  1  0  0  0  0
 53 29  1  0  0  0  0
 53 33  1  0  0  0  0
 54 30  1  0  0  0  0
 54 32  1  0  0  0  0
M  END

HMDB0037936
     RDKit          3D
Quercetin 3-(2G-rhamnosylgentiobioside)
 94 99  0  0  0  0  0  0  0  0999 V2000
   -0.9358    2.6425   -5.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9334    3.2995   -3.8013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3782    2.3613   -2.8749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2292    2.8205   -1.5662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6983    1.9563   -0.6001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7908    1.4889    0.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7226    0.0048    0.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8661   -0.5873   -0.3896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7542   -1.8338   -0.9884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2038   -2.9429   -0.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8430   -2.9829    0.9834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2641   -1.9079    1.7134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8724   -2.0502    2.9664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0702   -3.2926    3.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6806   -3.4302    4.7681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6536   -4.3917    2.7958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8544   -5.6408    3.3488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0560   -4.2278    1.5631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0238   -4.0927   -0.9847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4849   -4.2227   -2.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3648   -5.4826   -2.7048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7980   -5.6756   -3.9404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6875   -6.9556   -4.4792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3498   -4.5814   -4.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4642   -3.2910   -4.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0212   -2.2910   -4.8446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0273   -3.1004   -2.8366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1628   -1.8640   -2.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7694   -0.8232   -2.8150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3577   -0.6673    1.3772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2577   -0.1037    2.6036 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6174   -0.9720    3.4626 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8277   -1.1828    2.9874 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8639   -0.3602    2.9305 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3306   -0.0665    1.6403 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0968    1.0757    1.6220 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5753    1.4207    0.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3421    0.4119   -0.3224 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2316    1.1012    2.5900 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3713    0.6542    1.9206 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0434    0.2670    3.8039 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2840   -0.1897    4.2939 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1125   -0.9062    3.6373 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7652   -1.8272    2.8127 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1998    1.2944    2.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2761    1.9280    3.7334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8848    2.0746    1.6820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4052    3.3673    1.6533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9764    4.1247   -1.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0658    5.1541   -1.2447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7969    4.4426   -2.6963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3606    5.7089   -2.5392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8553    4.4931   -3.8856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0950    5.6502   -3.7680 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1037   -0.2912   -0.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1923   -1.1558    3.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9845   -2.6282    5.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2850   -5.8045    4.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7283   -5.1083    1.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7175   -6.3744   -2.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4538   -7.2862   -5.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0939   -4.7315   -5.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0514   -1.3422   -4.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2914   -0.1198    3.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5861   -0.4691    4.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0608   -1.9644    3.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6661    0.6136    3.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4320    1.9310    1.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1783    2.3441    0.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6869    1.6707   -0.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0395    0.7608   -0.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4537    2.1772    2.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1622    1.2539    2.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6384    0.9468    4.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0830   -0.6489    5.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8151   -1.3237    4.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1896   -2.1305    2.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1217    1.3789    1.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1377    2.4175    3.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8010    1.9077    2.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5001    3.3268    1.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6205    4.0732   -0.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2234    5.6268   -0.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5750    3.6594   -2.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3346    5.6722   -2.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3782    4.5336   -4.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5647    6.3132   -3.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
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 14 16  1  0
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 16 18  2  0
 10 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
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 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  2  0
  7 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 36 39  1  0
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 54 94  1  0
M  END

  Mrv0541 05061310052D          

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M  END
> <DATABASE_ID>
HMDB0037936

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OC2C(O)C(O)C(COC3OC(CO)C(O)C(O)C3O)OC2OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C33H40O21/c1-9-19(39)23(43)27(47)32(49-9)54-30-25(45)21(41)17(8-48-31-26(46)24(44)20(40)16(7-34)51-31)52-33(30)53-29-22(42)18-14(38)5-11(35)6-15(18)50-28(29)10-2-3-12(36)13(37)4-10/h2-6,9,16-17,19-21,23-27,30-41,43-47H,7-8H2,1H3

> <INCHI_KEY>
NRTALHZHXXNSOY-UHFFFAOYSA-N

> <FORMULA>
C33H40O21

> <MOLECULAR_WEIGHT>
772.6581

> <EXACT_MASS>
772.206208342

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
73.11487747608352

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.54

> <JCHEM_LOGP>
-2.6395966206666657

> <ALOGPS_LOGS>
-1.79

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.451080085049785

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.4339601060441325

> <JCHEM_PKA_STRONGEST_BASIC>
-3.678613072130494

> <JCHEM_POLAR_SURFACE_AREA>
344.67000000000013

> <JCHEM_REFRACTIVITY>
172.55840000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.25e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[4,5-dihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037936
     RDKit          3D
Quercetin 3-(2G-rhamnosylgentiobioside)
 94 99  0  0  0  0  0  0  0  0999 V2000
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   -0.7226    0.0048    0.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0830   -0.6489    5.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8151   -1.3237    4.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1896   -2.1305    2.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1217    1.3789    1.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1377    2.4175    3.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8010    1.9077    2.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5001    3.3268    1.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6205    4.0732   -0.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2234    5.6268   -0.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5750    3.6594   -2.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3346    5.6722   -2.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3782    4.5336   -4.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5647    6.3132   -3.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  2  0
 10 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  2  0
  7 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
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 36 39  1  0
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 41 42  1  0
 41 43  1  0
 43 44  1  0
 31 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
  4 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 53  2  1  0
 47  6  1  0
 28  9  1  0
 43 34  1  0
 18 11  1  0
 27 20  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
  2 58  1  0
  4 59  1  0
  6 60  1  0
  7 61  1  0
 12 62  1  0
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 31 71  1  0
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 32 73  1  0
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 37 76  1  0
 37 77  1  0
 38 78  1  0
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 40 80  1  0
 41 81  1  0
 42 82  1  0
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 47 87  1  0
 48 88  1  0
 49 89  1  0
 50 90  1  0
 51 91  1  0
 52 92  1  0
 53 93  1  0
 54 94  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      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.669  -7.700   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      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -2.667 -12.320   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      13.337  -7.700   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -4.001 -10.010   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      13.337  -4.620   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2    3   10                                                       
CONECT    3    2   12                                                       
CONECT    4   10   13                                                       
CONECT    5   11   14                                                       
CONECT    6   11   15                                                       
CONECT    7   16   34                                                       
CONECT    8   17   48                                                       
CONECT    9    1   19   49                                                  
CONECT   10    2    4   28                                                  
CONECT   11    5    6   35                                                  
CONECT   12    3   13   36                                                  
CONECT   13    4   12   37                                                  
CONECT   14    5   18   38                                                  
CONECT   15    6   18   50                                                  
CONECT   16    7   20   51                                                  
CONECT   17    8   21   52                                                  
CONECT   18   14   15   22                                                  
CONECT   19    9   23   39                                                  
CONECT   20   16   24   40                                                  
CONECT   21   17   25   41                                                  
CONECT   22   18   29   42                                                  
CONECT   23   19   27   43                                                  
CONECT   24   20   26   44                                                  
CONECT   25   21   30   45                                                  
CONECT   26   24   31   46                                                  
CONECT   27   23   32   47                                                  
CONECT   28   10   29   50                                                  
CONECT   29   22   28   53                                                  
CONECT   30   25   33   54                                                  
CONECT   31   26   48   51                                                  
CONECT   32   27   49   54                                                  
CONECT   33   30   52   53                                                  
CONECT   34    7                                                            
CONECT   35   11                                                            
CONECT   36   12                                                            
CONECT   37   13                                                            
CONECT   38   14                                                            
CONECT   39   19                                                            
CONECT   40   20                                                            
CONECT   41   21                                                            
CONECT   42   22                                                            
CONECT   43   23                                                            
CONECT   44   24                                                            
CONECT   45   25                                                            
CONECT   46   26                                                            
CONECT   47   27                                                            
CONECT   48    8   31                                                       
CONECT   49    9   32                                                       
CONECT   50   15   28                                                       
CONECT   51   16   31                                                       
CONECT   52   17   33                                                       
CONECT   53   29   33                                                       
CONECT   54   30   32                                                       
MASTER        0    0    0    0    0    0    0    0   54    0  118    0
END

COMPND    HMDB0037936
HETATM    1  C1  UNL     1      -0.936   2.643  -5.163  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.933   3.299  -3.801  1.00  0.00           C  
HETATM    3  O1  UNL     1      -1.378   2.361  -2.875  1.00  0.00           O  
HETATM    4  C3  UNL     1      -1.229   2.820  -1.566  1.00  0.00           C  
HETATM    5  O2  UNL     1      -1.698   1.956  -0.600  1.00  0.00           O  
HETATM    6  C4  UNL     1      -0.791   1.489   0.286  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.723   0.005   0.273  1.00  0.00           C  
HETATM    8  O3  UNL     1      -1.866  -0.587  -0.390  1.00  0.00           O  
HETATM    9  C6  UNL     1      -1.754  -1.834  -0.988  1.00  0.00           C  
HETATM   10  C7  UNL     1      -2.204  -2.943  -0.325  1.00  0.00           C  
HETATM   11  C8  UNL     1      -2.843  -2.983   0.983  1.00  0.00           C  
HETATM   12  C9  UNL     1      -3.264  -1.908   1.713  1.00  0.00           C  
HETATM   13  C10 UNL     1      -3.872  -2.050   2.966  1.00  0.00           C  
HETATM   14  C11 UNL     1      -4.070  -3.293   3.513  1.00  0.00           C  
HETATM   15  O4  UNL     1      -4.681  -3.430   4.768  1.00  0.00           O  
HETATM   16  C12 UNL     1      -3.654  -4.392   2.796  1.00  0.00           C  
HETATM   17  O5  UNL     1      -3.854  -5.641   3.349  1.00  0.00           O  
HETATM   18  C13 UNL     1      -3.056  -4.228   1.563  1.00  0.00           C  
HETATM   19  O6  UNL     1      -2.024  -4.093  -0.985  1.00  0.00           O  
HETATM   20  C14 UNL     1      -1.485  -4.223  -2.148  1.00  0.00           C  
HETATM   21  C15 UNL     1      -1.365  -5.483  -2.705  1.00  0.00           C  
HETATM   22  C16 UNL     1      -0.798  -5.676  -3.940  1.00  0.00           C  
HETATM   23  O7  UNL     1      -0.688  -6.956  -4.479  1.00  0.00           O  
HETATM   24  C17 UNL     1      -0.350  -4.581  -4.618  1.00  0.00           C  
HETATM   25  C18 UNL     1      -0.464  -3.291  -4.066  1.00  0.00           C  
HETATM   26  O8  UNL     1       0.021  -2.291  -4.845  1.00  0.00           O  
HETATM   27  C19 UNL     1      -1.027  -3.100  -2.837  1.00  0.00           C  
HETATM   28  C20 UNL     1      -1.163  -1.864  -2.244  1.00  0.00           C  
HETATM   29  O9  UNL     1      -0.769  -0.823  -2.815  1.00  0.00           O  
HETATM   30  O10 UNL     1      -0.358  -0.667   1.377  1.00  0.00           O  
HETATM   31  C21 UNL     1      -0.258  -0.104   2.604  1.00  0.00           C  
HETATM   32  C22 UNL     1       0.617  -0.972   3.463  1.00  0.00           C  
HETATM   33  O11 UNL     1       1.828  -1.183   2.987  1.00  0.00           O  
HETATM   34  C23 UNL     1       2.864  -0.360   2.930  1.00  0.00           C  
HETATM   35  O12 UNL     1       3.331  -0.066   1.640  1.00  0.00           O  
HETATM   36  C24 UNL     1       4.097   1.076   1.622  1.00  0.00           C  
HETATM   37  C25 UNL     1       4.575   1.421   0.216  1.00  0.00           C  
HETATM   38  O13 UNL     1       5.342   0.412  -0.322  1.00  0.00           O  
HETATM   39  C26 UNL     1       5.232   1.101   2.590  1.00  0.00           C  
HETATM   40  O14 UNL     1       6.371   0.654   1.921  1.00  0.00           O  
HETATM   41  C27 UNL     1       5.043   0.267   3.804  1.00  0.00           C  
HETATM   42  O15 UNL     1       6.284  -0.190   4.294  1.00  0.00           O  
HETATM   43  C28 UNL     1       4.112  -0.906   3.637  1.00  0.00           C  
HETATM   44  O16 UNL     1       4.765  -1.827   2.813  1.00  0.00           O  
HETATM   45  C29 UNL     1       0.200   1.294   2.518  1.00  0.00           C  
HETATM   46  O17 UNL     1       0.276   1.928   3.733  1.00  0.00           O  
HETATM   47  C30 UNL     1      -0.885   2.075   1.682  1.00  0.00           C  
HETATM   48  O18 UNL     1      -0.405   3.367   1.653  1.00  0.00           O  
HETATM   49  C31 UNL     1      -1.976   4.125  -1.465  1.00  0.00           C  
HETATM   50  O19 UNL     1      -1.066   5.154  -1.245  1.00  0.00           O  
HETATM   51  C32 UNL     1      -2.797   4.443  -2.696  1.00  0.00           C  
HETATM   52  O20 UNL     1      -3.361   5.709  -2.539  1.00  0.00           O  
HETATM   53  C33 UNL     1      -1.855   4.493  -3.886  1.00  0.00           C  
HETATM   54  O21 UNL     1      -1.095   5.650  -3.768  1.00  0.00           O  
HETATM   55  H1  UNL     1      -1.910   2.817  -5.696  1.00  0.00           H  
HETATM   56  H2  UNL     1      -0.823   1.547  -5.021  1.00  0.00           H  
HETATM   57  H3  UNL     1      -0.092   2.971  -5.812  1.00  0.00           H  
HETATM   58  H4  UNL     1       0.098   3.620  -3.566  1.00  0.00           H  
HETATM   59  H5  UNL     1      -0.150   3.053  -1.447  1.00  0.00           H  
HETATM   60  H6  UNL     1       0.216   1.889  -0.068  1.00  0.00           H  
HETATM   61  H7  UNL     1       0.104  -0.291  -0.486  1.00  0.00           H  
HETATM   62  H8  UNL     1      -3.153  -0.924   1.334  1.00  0.00           H  
HETATM   63  H9  UNL     1      -4.192  -1.156   3.510  1.00  0.00           H  
HETATM   64  H10 UNL     1      -4.985  -2.628   5.301  1.00  0.00           H  
HETATM   65  H11 UNL     1      -4.285  -5.805   4.239  1.00  0.00           H  
HETATM   66  H12 UNL     1      -2.728  -5.108   1.006  1.00  0.00           H  
HETATM   67  H13 UNL     1      -1.717  -6.374  -2.182  1.00  0.00           H  
HETATM   68  H14 UNL     1      -1.454  -7.286  -5.041  1.00  0.00           H  
HETATM   69  H15 UNL     1       0.094  -4.731  -5.589  1.00  0.00           H  
HETATM   70  H16 UNL     1       0.051  -1.342  -4.679  1.00  0.00           H  
HETATM   71  H17 UNL     1      -1.291  -0.120   3.126  1.00  0.00           H  
HETATM   72  H18 UNL     1       0.586  -0.469   4.483  1.00  0.00           H  
HETATM   73  H19 UNL     1       0.061  -1.964   3.581  1.00  0.00           H  
HETATM   74  H20 UNL     1       2.666   0.614   3.400  1.00  0.00           H  
HETATM   75  H21 UNL     1       3.432   1.931   1.898  1.00  0.00           H  
HETATM   76  H22 UNL     1       5.178   2.344   0.245  1.00  0.00           H  
HETATM   77  H23 UNL     1       3.687   1.671  -0.411  1.00  0.00           H  
HETATM   78  H24 UNL     1       6.040   0.761  -0.945  1.00  0.00           H  
HETATM   79  H25 UNL     1       5.454   2.177   2.868  1.00  0.00           H  
HETATM   80  H26 UNL     1       7.162   1.254   2.075  1.00  0.00           H  
HETATM   81  H27 UNL     1       4.638   0.947   4.612  1.00  0.00           H  
HETATM   82  H28 UNL     1       6.083  -0.649   5.162  1.00  0.00           H  
HETATM   83  H29 UNL     1       3.815  -1.324   4.616  1.00  0.00           H  
HETATM   84  H30 UNL     1       4.190  -2.131   2.069  1.00  0.00           H  
HETATM   85  H31 UNL     1       1.122   1.379   1.924  1.00  0.00           H  
HETATM   86  H32 UNL     1       1.138   2.418   3.791  1.00  0.00           H  
HETATM   87  H33 UNL     1      -1.801   1.908   2.212  1.00  0.00           H  
HETATM   88  H34 UNL     1       0.500   3.327   1.270  1.00  0.00           H  
HETATM   89  H35 UNL     1      -2.621   4.073  -0.555  1.00  0.00           H  
HETATM   90  H36 UNL     1      -1.223   5.627  -0.390  1.00  0.00           H  
HETATM   91  H37 UNL     1      -3.575   3.659  -2.806  1.00  0.00           H  
HETATM   92  H38 UNL     1      -4.335   5.672  -2.422  1.00  0.00           H  
HETATM   93  H39 UNL     1      -2.378   4.534  -4.854  1.00  0.00           H  
HETATM   94  H40 UNL     1      -1.565   6.313  -3.207  1.00  0.00           H  
CONECT    1    2   55   56   57
CONECT    2    3   53   58
CONECT    3    4
CONECT    4    5   49   59
CONECT    5    6
CONECT    6    7   47   60
CONECT    7    8   30   61
CONECT    8    9
CONECT    9   10   10   28
CONECT   10   11   19
CONECT   11   12   12   18
CONECT   12   13   62
CONECT   13   14   14   63
CONECT   14   15   16
CONECT   15   64
CONECT   16   17   18   18
CONECT   17   65
CONECT   18   66
CONECT   19   20
CONECT   20   21   21   27
CONECT   21   22   67
CONECT   22   23   24   24
CONECT   23   68
CONECT   24   25   69
CONECT   25   26   27   27
CONECT   26   70
CONECT   27   28
CONECT   28   29   29
CONECT   30   31
CONECT   31   32   45   71
CONECT   32   33   72   73
CONECT   33   34
CONECT   34   35   43   74
CONECT   35   36
CONECT   36   37   39   75
CONECT   37   38   76   77
CONECT   38   78
CONECT   39   40   41   79
CONECT   40   80
CONECT   41   42   43   81
CONECT   42   82
CONECT   43   44   83
CONECT   44   84
CONECT   45   46   47   85
CONECT   46   86
CONECT   47   48   87
CONECT   48   88
CONECT   49   50   51   89
CONECT   50   90
CONECT   51   52   53   91
CONECT   52   92
CONECT   53   54   93
CONECT   54   94
END

HMDB0037936
     RDKit          3D
Quercetin 3-(2G-rhamnosylgentiobioside)
 94 99  0  0  0  0  0  0  0  0999 V2000
   -0.9358    2.6425   -5.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9334    3.2995   -3.8013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3782    2.3613   -2.8749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2292    2.8205   -1.5662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6983    1.9563   -0.6001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7908    1.4889    0.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7226    0.0048    0.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8661   -0.5873   -0.3896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7542   -1.8338   -0.9884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2038   -2.9429   -0.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8430   -2.9829    0.9834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2641   -1.9079    1.7134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8724   -2.0502    2.9664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0702   -3.2926    3.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6806   -3.4302    4.7681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6536   -4.3917    2.7958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8544   -5.6408    3.3488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0560   -4.2278    1.5631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0238   -4.0927   -0.9847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4849   -4.2227   -2.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3648   -5.4826   -2.7048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7980   -5.6756   -3.9404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6875   -6.9556   -4.4792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3498   -4.5814   -4.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4642   -3.2910   -4.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0212   -2.2910   -4.8446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0273   -3.1004   -2.8366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1628   -1.8640   -2.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7694   -0.8232   -2.8150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3577   -0.6673    1.3772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2577   -0.1037    2.6036 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6174   -0.9720    3.4626 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8277   -1.1828    2.9874 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8639   -0.3602    2.9305 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3306   -0.0665    1.6403 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0968    1.0757    1.6220 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5753    1.4207    0.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3421    0.4119   -0.3224 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2316    1.1012    2.5900 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3713    0.6542    1.9206 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0434    0.2670    3.8039 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2840   -0.1897    4.2939 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1125   -0.9062    3.6373 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7652   -1.8272    2.8127 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1998    1.2944    2.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2761    1.9280    3.7334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8848    2.0746    1.6820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4052    3.3673    1.6533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9764    4.1247   -1.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0658    5.1541   -1.2447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7969    4.4426   -2.6963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3606    5.7089   -2.5392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8553    4.4931   -3.8856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0950    5.6502   -3.7680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9104    2.8170   -5.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8234    1.5471   -5.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0921    2.9706   -5.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0980    3.6201   -3.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1498    3.0529   -1.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2165    1.8893   -0.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1037   -0.2912   -0.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1532   -0.9241    1.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1923   -1.1558    3.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9845   -2.6282    5.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2850   -5.8045    4.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7283   -5.1083    1.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7175   -6.3744   -2.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4538   -7.2862   -5.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0939   -4.7315   -5.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0514   -1.3422   -4.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2914   -0.1198    3.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5861   -0.4691    4.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0608   -1.9644    3.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6661    0.6136    3.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4320    1.9310    1.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1783    2.3441    0.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6869    1.6707   -0.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0395    0.7608   -0.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4537    2.1772    2.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1622    1.2539    2.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6384    0.9468    4.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0830   -0.6489    5.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8151   -1.3237    4.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1896   -2.1305    2.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1217    1.3789    1.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1377    2.4175    3.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8010    1.9077    2.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5001    3.3268    1.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6205    4.0732   -0.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2234    5.6268   -0.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5750    3.6594   -2.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3346    5.6722   -2.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3782    4.5336   -4.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5647    6.3132   -3.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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  3  4  1  0
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M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₃H₄₀O₂₁

Average Molecular Weight

772.6581

Monoisotopic Molecular Weight

772.206208342

IUPAC Name

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

Traditional Name

3-{[4,5-dihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one

CAS Registry Number

55780-29-5

SMILES

CC1OC(OC2C(O)C(O)C(COC3OC(CO)C(O)C(O)C3O)OC2OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C33H40O21/c1-9-19(39)23(43)27(47)32(49-9)54-30-25(45)21(41)17(8-48-31-26(46)24(44)20(40)16(7-34)51-31)52-33(30)53-29-22(42)18-14(38)5-11(35)6-15(18)50-28(29)10-2-3-12(36)13(37)4-10/h2-6,9,16-17,19-21,23-27,30-41,43-47H,7-8H2,1H3

InChI Key

NRTALHZHXXNSOY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glycosides

Alternative Parents

Substituents

Oligosaccharide
Flavonoid-3-o-glycoside
3'-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Chromone
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyranone
Oxane
Monocyclic benzene moiety
Pyran
Benzenoid
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Polyol
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Alcohol
Organic oxygen compound
Primary 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: HMDB0037936)
Cytoplasm (HMDB: HMDB0037936)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037936)

Source

Exogenous

Exogenous (HMDB: HMDB0037936)

Food

Food (HMDB: HMDB0037936)

Soy

Soy bean (FooDB: FOOD00085)

Pulse

Pulses (FooDB: FOOD00867)

Not Available

Nutrient (HMDB: HMDB0037936)

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	12.5 g/L	ALOGPS
logP	-0.54	ALOGPS
logP	-2.6	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	6.43	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	344.67 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	172.56 m³·mol⁻¹	ChemAxon
Polarizability	73.11 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	256.428	30932474
DeepCCS	[M-H]-	254.603	30932474
DeepCCS	[M-2H]-	288.049	30932474
DeepCCS	[M+Na]+	262.112	30932474
AllCCS	[M+H]+	254.3	32859911
AllCCS	[M+H-H2O]+	254.0	32859911
AllCCS	[M+NH4]+	254.5	32859911
AllCCS	[M+Na]+	254.5	32859911
AllCCS	[M-H]-	253.2	32859911
AllCCS	[M+Na-2H]-	257.0	32859911
AllCCS	[M+HCOO]-	261.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Quercetin 3-(2G-rhamnosylgentiobioside)	CC1OC(OC2C(O)C(O)C(COC3OC(CO)C(O)C(O)C3O)OC2OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O	6130.7	Standard polar	33892256
Quercetin 3-(2G-rhamnosylgentiobioside)	CC1OC(OC2C(O)C(O)C(COC3OC(CO)C(O)C(O)C3O)OC2OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O	6083.0	Standard non polar	33892256
Quercetin 3-(2G-rhamnosylgentiobioside)	CC1OC(OC2C(O)C(O)C(COC3OC(CO)C(O)C(O)C3O)OC2OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O	6983.9	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 - Quercetin 3-(2G-rhamnosylgentiobioside) GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-(2G-rhamnosylgentiobioside) GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-(2G-rhamnosylgentiobioside) GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-(2G-rhamnosylgentiobioside) GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-(2G-rhamnosylgentiobioside) GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-(2G-rhamnosylgentiobioside) GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-(2G-rhamnosylgentiobioside) GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-(2G-rhamnosylgentiobioside) GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-(2G-rhamnosylgentiobioside) GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-(2G-rhamnosylgentiobioside) GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-(2G-rhamnosylgentiobioside) GC-MS (TMS_1_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-(2G-rhamnosylgentiobioside) GC-MS (TMS_1_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-(2G-rhamnosylgentiobioside) GC-MS (TMS_1_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-(2G-rhamnosylgentiobioside) GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-(2G-rhamnosylgentiobioside) GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-(2G-rhamnosylgentiobioside) GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-(2G-rhamnosylgentiobioside) GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-(2G-rhamnosylgentiobioside) GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-(2G-rhamnosylgentiobioside) GC-MS (TBDMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-(2G-rhamnosylgentiobioside) GC-MS (TBDMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-(2G-rhamnosylgentiobioside) GC-MS (TBDMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-(2G-rhamnosylgentiobioside) GC-MS (TBDMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-(2G-rhamnosylgentiobioside) GC-MS (TBDMS_1_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-(2G-rhamnosylgentiobioside) GC-MS (TBDMS_1_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-(2G-rhamnosylgentiobioside) GC-MS (TBDMS_1_12) - 70eV, Positive	Not Available	2021-10-18	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 - Quercetin 3-(2G-rhamnosylgentiobioside) 10V, Positive-QTOF	splash10-0pb9-0438119700-6a68a0fb6e160f47b5a8	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(2G-rhamnosylgentiobioside) 20V, Positive-QTOF	splash10-0udi-0239304100-cac9a64409d69ed8096f	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(2G-rhamnosylgentiobioside) 40V, Positive-QTOF	splash10-0zg0-2859202200-ff019acecba281abb010	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(2G-rhamnosylgentiobioside) 10V, Negative-QTOF	splash10-0w90-4917236800-90a0bec4e1a39d03e9c2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(2G-rhamnosylgentiobioside) 20V, Negative-QTOF	splash10-0w29-3927003100-cf1497eecd2ad318d24e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(2G-rhamnosylgentiobioside) 40V, Negative-QTOF	splash10-0w29-6947000000-66bcdfcb61685d5d4d53	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(2G-rhamnosylgentiobioside) 10V, Negative-QTOF	splash10-00di-0000000900-ec3d348581783841d73a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(2G-rhamnosylgentiobioside) 20V, Negative-QTOF	splash10-0fk9-0005000900-06a06e12d9d999109ccf	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(2G-rhamnosylgentiobioside) 40V, Negative-QTOF	splash10-0udi-0019000100-6b0b22c02d3a0356199c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(2G-rhamnosylgentiobioside) 10V, Positive-QTOF	splash10-0udi-0009000200-0beb8c5f0064cf6981c5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(2G-rhamnosylgentiobioside) 20V, Positive-QTOF	splash10-0ur0-0009000900-97e56086872ef552eae3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(2G-rhamnosylgentiobioside) 40V, Positive-QTOF	splash10-0udi-0009000000-58b2754f892c40f07699	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	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

FDB017102

KNApSAcK ID

C00005455

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

14309751

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 Quercetin 3-(2G-rhamnosylgentiobioside) (HMDB0037936)

MOL for HMDB0037936 (Quercetin 3-(2G-rhamnosylgentiobioside))

3D MOL for HMDB0037936 (Quercetin 3-(2G-rhamnosylgentiobioside))

3D SDF for HMDB0037936 (Quercetin 3-(2G-rhamnosylgentiobioside))

3D-SDF for HMDB0037936 (Quercetin 3-(2G-rhamnosylgentiobioside))

PDB for HMDB0037936 (Quercetin 3-(2G-rhamnosylgentiobioside))

3D PDB for HMDB0037936 (Quercetin 3-(2G-rhamnosylgentiobioside))

SMILES for HMDB0037936 (Quercetin 3-(2G-rhamnosylgentiobioside))

INCHI for HMDB0037936 (Quercetin 3-(2G-rhamnosylgentiobioside))

Structure for HMDB0037936 (Quercetin 3-(2G-rhamnosylgentiobioside))

3D Structure for HMDB0037936 (Quercetin 3-(2G-rhamnosylgentiobioside))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra