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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 03:14:32 UTC

Update Date

2021-09-23 03:14:32 UTC

HMDB ID

HMDB0301873

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Quercetin 3-(6''''-ferulylsophorotrioside)

Description

Quercetin 3-(6''''-ferulylsophorotrioside) is a member of the class of compounds known as flavonoid-3-o-glycosides. Flavonoid-3-o-glycosides are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Quercetin 3-(6''''-ferulylsophorotrioside) is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Quercetin 3-(6''''-ferulylsophorotrioside) can be found in common pea, which makes quercetin 3-(6''''-ferulylsophorotrioside) a potential biomarker for the consumption of this food product.

Structure

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


  Mrv0541 02241212262D          

 68 74  0  0  0  0            999 V2000
   -3.7125   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4270   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4270   -1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125   -1.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980   -1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2836   -0.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2836   -1.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5691   -1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5691   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8546   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1402    1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8546    0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1402   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5743   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5743    0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125   -2.6518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2836   -2.6518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1402    1.8857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2888    1.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1414   -0.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5691   -3.0643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5691   -3.8893    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8546   -4.3018    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1401   -3.8893    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1401   -3.0643    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8546   -2.6518    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8546   -1.8268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2835   -4.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8546   -5.1268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5744   -4.3018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2835   -5.1268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1213   -4.1884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7047   -4.7717    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4912   -5.5686    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6943   -5.7822    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1109   -5.1988    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3244   -4.4019    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7411   -3.8185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3140   -5.4123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5016   -4.5582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0745   -6.1520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4807   -6.5791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5848   -1.6414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3816   -1.4279    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9650   -2.0112    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7515   -2.8081    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9546   -3.0216    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3712   -2.4383    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5952   -0.6310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7619   -1.7977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3349   -3.3915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3921   -0.4175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5743   -2.6518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2284   -6.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9428   -5.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6573   -6.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6573   -7.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9429   -7.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2284   -7.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3718   -7.6166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3718   -5.9666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5139   -5.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5139   -5.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7994   -4.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0849   -5.1416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7994   -3.9041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0863   -6.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  7  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 13 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  2 21  1  0  0  0  0
  4 17  1  0  0  0  0
  8 18  2  0  0  0  0
 12 19  1  0  0  0  0
 16 20  1  0  0  0  0
  9 28  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 25 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 26 54  1  6  0  0  0
 23 29  1  1  0  0  0
 24 30  1  6  0  0  0
 25 31  1  1  0  0  0
 29 32  1  0  0  0  0
 33 34  1  0  0  0  0
 33 38  1  0  0  0  0
 34 35  1  0  0  0  0
 36 35  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  6  0  0  0
 37 40  1  1  0  0  0
 34 41  1  6  0  0  0
 35 42  1  1  0  0  0
 36 43  1  6  0  0  0
 41 66  1  0  0  0  0
 44 45  1  0  0  0  0
 44 49  1  0  0  0  0
 45 46  1  0  0  0  0
 47 46  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 39  1  1  0  0  0
 45 50  1  6  0  0  0
 46 51  1  1  0  0  0
 47 52  1  6  0  0  0
 50 53  1  0  0  0  0
 49 54  1  6  0  0  0
 55 56  2  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
 55 60  1  0  0  0  0
 58 61  1  0  0  0  0
 57 62  1  0  0  0  0
 55 63  1  0  0  0  0
 63 64  2  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 65 67  2  0  0  0  0
 62 68  1  0  0  0  0
M  END

HMDB0301873
     RDKit          3D
Quercetin 3-(6''''-ferulylsophorotrioside)
116122  0  0  0  0  0  0  0  0999 V2000
   11.9341    3.8569   -1.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9548    3.4143   -0.0835 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9373    2.7761    0.5701 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7375    2.5061   -0.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7155    1.8647    0.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4306    1.5319   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0843    1.8291   -1.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7545    1.4554   -1.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4934    1.7775   -2.9472 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8283    0.7853   -1.0210 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5577    0.4008   -1.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7946   -0.3636   -0.3835 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5753   -0.7659   -0.8496 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4088   -2.1389   -1.0037 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2291   -2.2655   -1.7673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7284   -3.0632   -1.1962 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0223   -2.3292   -0.8582 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0333   -1.7706    0.4076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2434   -0.3805    0.3308 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5276   -0.0500    1.0307 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8842    1.3132    1.0715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2211    1.6757    0.7919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7000    2.0757   -0.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8851    2.2108   -1.6093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5324    2.2380   -1.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8403    2.3234   -2.7902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4810    2.3806   -4.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7562    2.4655   -5.2037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8547    2.3533   -4.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5075    2.4105   -5.2506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5352    2.2694   -2.8392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9996    2.3698   -0.5345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8666    2.3067    0.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2024    2.6355    0.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1049    2.5664    1.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4629    2.8927    1.0036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6886    2.1740    2.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3573    1.8363    2.7316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0250    1.4588    3.9844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4490    1.9067    1.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1159    1.5934    1.8671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6647    1.2280    2.9743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4873   -0.5954    2.3220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3707   -0.3118    3.0464 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7294    0.1647    4.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4616   -0.8200    5.1109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5056    0.7542    2.3997 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3389    0.8189    3.1535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0888    0.2968    1.0058 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5760    1.3210    0.2385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1530   -3.1144   -1.0747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1161   -4.3986   -0.6457 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2561   -4.6345    0.8215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3029   -4.0694    1.6181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9105   -5.1700   -1.1643 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2438   -6.2807   -1.9013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1647   -4.2084   -2.0766 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1978   -4.7970   -2.8288 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6199   -2.7061   -1.7205 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5283   -4.1216   -1.7801 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9189   -2.4348   -1.0088 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8284   -1.8858   -1.9163 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6802   -1.4660    0.1085 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1643   -2.1113    1.2313 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9478    1.5077    1.8986 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1289    1.7695    2.5467 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1470    2.4136    1.8814 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3512    2.6807    2.5386 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7582    4.5726   -1.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0083    2.9578   -2.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9877    4.4109   -1.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5835    2.7953   -1.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6775    1.0075    0.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8006    2.3481   -1.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9611    1.3639   -1.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5087   -0.0662   -2.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6612    0.3304    0.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3173   -2.6975   -0.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2772   -3.4805   -0.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1165   -1.5096   -1.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2966   -0.1207   -0.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4024   -0.5747    0.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9581    2.2202   -0.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7592    2.3437   -2.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7326    2.4855   -5.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.6246    2.2474   -2.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 02241212262D          

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M  END
> <DATABASE_ID>
HMDB0301873

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=CC(\C=C\C(=O)OC[C@H]2O[C@@H](O[C@H]3[C@H](O[C@H]4[C@H](OC5=C(OC6=CC(O)=CC(O)=C6C5=O)C5=CC(O)=C(O)C=C5)O[C@H](CO)[C@@H](O)[C@@H]4O)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C43H48O25/c1-60-22-8-15(2-5-19(22)48)3-7-27(51)61-14-26-31(54)33(56)36(59)41(65-26)67-39-34(57)29(52)25(13-45)64-43(39)68-40-35(58)30(53)24(12-44)63-42(40)66-38-32(55)28-21(50)10-17(46)11-23(28)62-37(38)16-4-6-18(47)20(49)9-16/h2-11,24-26,29-31,33-36,39-50,52-54,56-59H,12-14H2,1H3/b7-3+/t24-,25-,26-,29-,30-,31-,33+,34+,35+,36-,39-,40-,41+,42+,43+/m1/s1

> <INCHI_KEY>
AZGSHRDQKXNYSL-BTTGAAGASA-N

> <FORMULA>
C43H48O25

> <MOLECULAR_WEIGHT>
964.8262

> <EXACT_MASS>
964.248467086

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
92.16972808468002

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4S,5R,6S)-6-{[(2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5S,6R)-2-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
0.92

> <JCHEM_LOGP>
-1.1138524566666677

> <ALOGPS_LOGS>
-2.57

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.434962754601974

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.433800690066093

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6855133223890784

> <JCHEM_POLAR_SURFACE_AREA>
400.4300000000001

> <JCHEM_REFRACTIVITY>
222.1139

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.60e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R,6S)-6-{[(2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5S,6R)-2-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0301873
     RDKit          3D
Quercetin 3-(6''''-ferulylsophorotrioside)
116122  0  0  0  0  0  0  0  0999 V2000
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    9.7375    2.5061   -0.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7155    1.8647    0.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4306    1.5319   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0843    1.8291   -1.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
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HETATM   58  C   UNK     0      16.160 -13.448   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      14.827 -14.218   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      13.493 -13.448   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      17.494 -14.218   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      17.494 -11.138   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      12.159 -11.138   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      12.159  -9.598   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      10.826  -8.828   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0       9.492  -9.598   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      10.826  -7.288   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0      18.828 -11.908   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   21                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   17                                                  
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5                                                  
CONECT    7    6   10                                                       
CONECT    8    5    9   18                                                  
CONECT    9    8   10   28                                                  
CONECT   10    7    9   11                                                  
CONECT   11   10   13   14                                                  
CONECT   12   13   16   19                                                  
CONECT   13   11   12                                                       
CONECT   14   11   15                                                       
CONECT   15   14   16                                                       
CONECT   16   12   15   20                                                  
CONECT   17    4                                                            
CONECT   18    8                                                            
CONECT   19   12                                                            
CONECT   20   16                                                            
CONECT   21    2                                                            
CONECT   22   23   27                                                       
CONECT   23   22   24   29                                                  
CONECT   24   23   25   30                                                  
CONECT   25   24   26   31                                                  
CONECT   26   25   27   54                                                  
CONECT   27   22   26   28                                                  
CONECT   28    9   27                                                       
CONECT   29   23   32                                                       
CONECT   30   24                                                            
CONECT   31   25                                                            
CONECT   32   29                                                            
CONECT   33   34   38                                                       
CONECT   34   33   35   41                                                  
CONECT   35   34   36   42                                                  
CONECT   36   35   37   43                                                  
CONECT   37   36   38   40                                                  
CONECT   38   33   37   39                                                  
CONECT   39   38   48                                                       
CONECT   40   37                                                            
CONECT   41   34   66                                                       
CONECT   42   35                                                            
CONECT   43   36                                                            
CONECT   44   45   49                                                       
CONECT   45   44   46   50                                                  
CONECT   46   45   47   51                                                  
CONECT   47   46   48   52                                                  
CONECT   48   47   49   39                                                  
CONECT   49   44   48   54                                                  
CONECT   50   45   53                                                       
CONECT   51   46                                                            
CONECT   52   47                                                            
CONECT   53   50                                                            
CONECT   54   26   49                                                       
CONECT   55   56   60   63                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58   62                                                  
CONECT   58   57   59   61                                                  
CONECT   59   58   60                                                       
CONECT   60   59   55                                                       
CONECT   61   58                                                            
CONECT   62   57   68                                                       
CONECT   63   55   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66   67                                                  
CONECT   66   41   65                                                       
CONECT   67   65                                                            
CONECT   68   62                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  148    0
END

COMPND    HMDB0301873
HETATM    1  C1  UNL     1      11.934   3.857  -1.416  1.00  0.00           C  
HETATM    2  O1  UNL     1      11.955   3.414  -0.084  1.00  0.00           O  
HETATM    3  C2  UNL     1      10.937   2.776   0.570  1.00  0.00           C  
HETATM    4  C3  UNL     1       9.738   2.506  -0.075  1.00  0.00           C  
HETATM    5  C4  UNL     1       8.716   1.865   0.578  1.00  0.00           C  
HETATM    6  C5  UNL     1       7.431   1.532  -0.002  1.00  0.00           C  
HETATM    7  C6  UNL     1       7.084   1.829  -1.244  1.00  0.00           C  
HETATM    8  C7  UNL     1       5.755   1.455  -1.767  1.00  0.00           C  
HETATM    9  O2  UNL     1       5.493   1.777  -2.947  1.00  0.00           O  
HETATM   10  O3  UNL     1       4.828   0.785  -1.021  1.00  0.00           O  
HETATM   11  C8  UNL     1       3.558   0.401  -1.465  1.00  0.00           C  
HETATM   12  C9  UNL     1       2.795  -0.364  -0.384  1.00  0.00           C  
HETATM   13  O4  UNL     1       1.575  -0.766  -0.850  1.00  0.00           O  
HETATM   14  C10 UNL     1       1.409  -2.139  -1.004  1.00  0.00           C  
HETATM   15  O5  UNL     1       0.229  -2.265  -1.767  1.00  0.00           O  
HETATM   16  C11 UNL     1      -0.728  -3.063  -1.196  1.00  0.00           C  
HETATM   17  C12 UNL     1      -2.022  -2.329  -0.858  1.00  0.00           C  
HETATM   18  O6  UNL     1      -2.033  -1.771   0.408  1.00  0.00           O  
HETATM   19  C13 UNL     1      -2.243  -0.380   0.331  1.00  0.00           C  
HETATM   20  C14 UNL     1      -3.528  -0.050   1.031  1.00  0.00           C  
HETATM   21  O7  UNL     1      -3.884   1.313   1.071  1.00  0.00           O  
HETATM   22  C15 UNL     1      -5.221   1.676   0.792  1.00  0.00           C  
HETATM   23  C16 UNL     1      -5.700   2.076  -0.413  1.00  0.00           C  
HETATM   24  C17 UNL     1      -4.885   2.211  -1.609  1.00  0.00           C  
HETATM   25  C18 UNL     1      -3.532   2.238  -1.573  1.00  0.00           C  
HETATM   26  C19 UNL     1      -2.840   2.323  -2.790  1.00  0.00           C  
HETATM   27  C20 UNL     1      -3.481   2.381  -4.005  1.00  0.00           C  
HETATM   28  O8  UNL     1      -2.756   2.466  -5.204  1.00  0.00           O  
HETATM   29  C21 UNL     1      -4.855   2.353  -4.034  1.00  0.00           C  
HETATM   30  O9  UNL     1      -5.508   2.411  -5.251  1.00  0.00           O  
HETATM   31  C22 UNL     1      -5.535   2.269  -2.839  1.00  0.00           C  
HETATM   32  O10 UNL     1      -7.000   2.370  -0.534  1.00  0.00           O  
HETATM   33  C23 UNL     1      -7.867   2.307   0.429  1.00  0.00           C  
HETATM   34  C24 UNL     1      -9.202   2.636   0.194  1.00  0.00           C  
HETATM   35  C25 UNL     1     -10.105   2.566   1.212  1.00  0.00           C  
HETATM   36  O11 UNL     1     -11.463   2.893   1.004  1.00  0.00           O  
HETATM   37  C26 UNL     1      -9.689   2.174   2.457  1.00  0.00           C  
HETATM   38  C27 UNL     1      -8.357   1.836   2.732  1.00  0.00           C  
HETATM   39  O12 UNL     1      -8.025   1.459   3.984  1.00  0.00           O  
HETATM   40  C28 UNL     1      -7.449   1.907   1.703  1.00  0.00           C  
HETATM   41  C29 UNL     1      -6.116   1.593   1.867  1.00  0.00           C  
HETATM   42  O13 UNL     1      -5.665   1.228   2.974  1.00  0.00           O  
HETATM   43  O14 UNL     1      -3.487  -0.595   2.322  1.00  0.00           O  
HETATM   44  C30 UNL     1      -2.371  -0.312   3.046  1.00  0.00           C  
HETATM   45  C31 UNL     1      -2.729   0.165   4.431  1.00  0.00           C  
HETATM   46  O15 UNL     1      -3.462  -0.820   5.111  1.00  0.00           O  
HETATM   47  C32 UNL     1      -1.506   0.754   2.400  1.00  0.00           C  
HETATM   48  O16 UNL     1      -0.339   0.819   3.153  1.00  0.00           O  
HETATM   49  C33 UNL     1      -1.089   0.297   1.006  1.00  0.00           C  
HETATM   50  O17 UNL     1      -0.576   1.321   0.239  1.00  0.00           O  
HETATM   51  O18 UNL     1      -3.153  -3.114  -1.075  1.00  0.00           O  
HETATM   52  C34 UNL     1      -3.116  -4.399  -0.646  1.00  0.00           C  
HETATM   53  C35 UNL     1      -3.256  -4.634   0.822  1.00  0.00           C  
HETATM   54  O19 UNL     1      -2.303  -4.069   1.618  1.00  0.00           O  
HETATM   55  C36 UNL     1      -1.910  -5.170  -1.164  1.00  0.00           C  
HETATM   56  O20 UNL     1      -2.244  -6.281  -1.901  1.00  0.00           O  
HETATM   57  C37 UNL     1      -1.165  -4.208  -2.077  1.00  0.00           C  
HETATM   58  O21 UNL     1      -0.198  -4.797  -2.829  1.00  0.00           O  
HETATM   59  C38 UNL     1       2.620  -2.706  -1.721  1.00  0.00           C  
HETATM   60  O22 UNL     1       2.528  -4.122  -1.780  1.00  0.00           O  
HETATM   61  C39 UNL     1       3.919  -2.435  -1.009  1.00  0.00           C  
HETATM   62  O23 UNL     1       4.828  -1.886  -1.916  1.00  0.00           O  
HETATM   63  C40 UNL     1       3.680  -1.466   0.108  1.00  0.00           C  
HETATM   64  O24 UNL     1       3.164  -2.111   1.231  1.00  0.00           O  
HETATM   65  C41 UNL     1       8.948   1.508   1.899  1.00  0.00           C  
HETATM   66  C42 UNL     1      10.129   1.769   2.547  1.00  0.00           C  
HETATM   67  C43 UNL     1      11.147   2.414   1.881  1.00  0.00           C  
HETATM   68  O25 UNL     1      12.351   2.681   2.539  1.00  0.00           O  
HETATM   69  H1  UNL     1      12.758   4.573  -1.630  1.00  0.00           H  
HETATM   70  H2  UNL     1      12.008   2.958  -2.078  1.00  0.00           H  
HETATM   71  H3  UNL     1      10.988   4.411  -1.612  1.00  0.00           H  
HETATM   72  H4  UNL     1       9.584   2.795  -1.112  1.00  0.00           H  
HETATM   73  H5  UNL     1       6.678   1.008   0.590  1.00  0.00           H  
HETATM   74  H6  UNL     1       7.801   2.348  -1.855  1.00  0.00           H  
HETATM   75  H7  UNL     1       2.961   1.364  -1.569  1.00  0.00           H  
HETATM   76  H8  UNL     1       3.509  -0.066  -2.447  1.00  0.00           H  
HETATM   77  H9  UNL     1       2.661   0.330   0.503  1.00  0.00           H  
HETATM   78  H10 UNL     1       1.317  -2.697  -0.049  1.00  0.00           H  
HETATM   79  H11 UNL     1      -0.277  -3.480  -0.266  1.00  0.00           H  
HETATM   80  H12 UNL     1      -2.116  -1.510  -1.593  1.00  0.00           H  
HETATM   81  H13 UNL     1      -2.297  -0.121  -0.753  1.00  0.00           H  
HETATM   82  H14 UNL     1      -4.402  -0.575   0.546  1.00  0.00           H  
HETATM   83  H15 UNL     1      -2.958   2.220  -0.660  1.00  0.00           H  
HETATM   84  H16 UNL     1      -1.759   2.344  -2.749  1.00  0.00           H  
HETATM   85  H17 UNL     1      -1.733   2.485  -5.142  1.00  0.00           H  
HETATM   86  H18 UNL     1      -6.503   2.397  -5.361  1.00  0.00           H  
HETATM   87  H19 UNL     1      -6.625   2.247  -2.867  1.00  0.00           H  
HETATM   88  H20 UNL     1      -9.486   2.943  -0.816  1.00  0.00           H  
HETATM   89  H21 UNL     1     -11.687   3.881   1.161  1.00  0.00           H  
HETATM   90  H22 UNL     1     -10.410   2.118   3.276  1.00  0.00           H  
HETATM   91  H23 UNL     1      -7.191   1.183   4.362  1.00  0.00           H  
HETATM   92  H24 UNL     1      -1.721  -1.217   3.128  1.00  0.00           H  
HETATM   93  H25 UNL     1      -3.352   1.078   4.391  1.00  0.00           H  
HETATM   94  H26 UNL     1      -1.818   0.415   5.029  1.00  0.00           H  
HETATM   95  H27 UNL     1      -4.074  -1.278   4.487  1.00  0.00           H  
HETATM   96  H28 UNL     1      -1.972   1.751   2.407  1.00  0.00           H  
HETATM   97  H29 UNL     1       0.167   1.644   3.066  1.00  0.00           H  
HETATM   98  H30 UNL     1      -0.249  -0.463   1.124  1.00  0.00           H  
HETATM   99  H31 UNL     1      -0.510   2.165   0.777  1.00  0.00           H  
HETATM  100  H32 UNL     1      -4.004  -4.912  -1.126  1.00  0.00           H  
HETATM  101  H33 UNL     1      -4.254  -4.239   1.175  1.00  0.00           H  
HETATM  102  H34 UNL     1      -3.255  -5.731   1.025  1.00  0.00           H  
HETATM  103  H35 UNL     1      -2.033  -4.586   2.413  1.00  0.00           H  
HETATM  104  H36 UNL     1      -1.209  -5.470  -0.364  1.00  0.00           H  
HETATM  105  H37 UNL     1      -2.004  -7.151  -1.501  1.00  0.00           H  
HETATM  106  H38 UNL     1      -1.970  -3.780  -2.747  1.00  0.00           H  
HETATM  107  H39 UNL     1      -0.130  -4.285  -3.691  1.00  0.00           H  
HETATM  108  H40 UNL     1       2.695  -2.290  -2.746  1.00  0.00           H  
HETATM  109  H41 UNL     1       3.424  -4.458  -2.058  1.00  0.00           H  
HETATM  110  H42 UNL     1       4.371  -3.387  -0.620  1.00  0.00           H  
HETATM  111  H43 UNL     1       5.476  -2.576  -2.203  1.00  0.00           H  
HETATM  112  H44 UNL     1       4.660  -1.008   0.420  1.00  0.00           H  
HETATM  113  H45 UNL     1       3.900  -2.602   1.634  1.00  0.00           H  
HETATM  114  H46 UNL     1       8.151   1.001   2.429  1.00  0.00           H  
HETATM  115  H47 UNL     1      10.301   1.486   3.589  1.00  0.00           H  
HETATM  116  H48 UNL     1      12.432   2.382   3.497  1.00  0.00           H  
CONECT    1    2   69   70   71
CONECT    2    3
CONECT    3    4    4   67
CONECT    4    5   72
CONECT    5    6   65   65
CONECT    6    7    7   73
CONECT    7    8   74
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   75   76
CONECT   12   13   63   77
CONECT   13   14
CONECT   14   15   59   78
CONECT   15   16
CONECT   16   17   57   79
CONECT   17   18   51   80
CONECT   18   19
CONECT   19   20   49   81
CONECT   20   21   43   82
CONECT   21   22
CONECT   22   23   23   41
CONECT   23   24   32
CONECT   24   25   25   31
CONECT   25   26   83
CONECT   26   27   27   84
CONECT   27   28   29
CONECT   28   85
CONECT   29   30   31   31
CONECT   30   86
CONECT   31   87
CONECT   32   33
CONECT   33   34   34   40
CONECT   34   35   88
CONECT   35   36   37   37
CONECT   36   89
CONECT   37   38   90
CONECT   38   39   40   40
CONECT   39   91
CONECT   40   41
CONECT   41   42   42
CONECT   43   44
CONECT   44   45   47   92
CONECT   45   46   93   94
CONECT   46   95
CONECT   47   48   49   96
CONECT   48   97
CONECT   49   50   98
CONECT   50   99
CONECT   51   52
CONECT   52   53   55  100
CONECT   53   54  101  102
CONECT   54  103
CONECT   55   56   57  104
CONECT   56  105
CONECT   57   58  106
CONECT   58  107
CONECT   59   60   61  108
CONECT   60  109
CONECT   61   62   63  110
CONECT   62  111
CONECT   63   64  112
CONECT   64  113
CONECT   65   66  114
CONECT   66   67   67  115
CONECT   67   68
CONECT   68  116
END

HMDB0301873
     RDKit          3D
Quercetin 3-(6''''-ferulylsophorotrioside)
116122  0  0  0  0  0  0  0  0999 V2000
   11.9341    3.8569   -1.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9548    3.4143   -0.0835 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9373    2.7761    0.5701 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7375    2.5061   -0.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7155    1.8647    0.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4306    1.5319   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0843    1.8291   -1.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7545    1.4554   -1.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4934    1.7775   -2.9472 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8283    0.7853   -1.0210 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5577    0.4008   -1.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7946   -0.3636   -0.3835 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5753   -0.7659   -0.8496 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4088   -2.1389   -1.0037 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2291   -2.2655   -1.7673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7284   -3.0632   -1.1962 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0223   -2.3292   -0.8582 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0333   -1.7706    0.4076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2434   -0.3805    0.3308 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5276   -0.0500    1.0307 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8842    1.3132    1.0715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2211    1.6757    0.7919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7000    2.0757   -0.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8851    2.2108   -1.6093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5324    2.2380   -1.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8403    2.3234   -2.7902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4810    2.3806   -4.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7562    2.4655   -5.2037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8547    2.3533   -4.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5075    2.4105   -5.2506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5352    2.2694   -2.8392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9996    2.3698   -0.5345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8666    2.3067    0.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2024    2.6355    0.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1049    2.5664    1.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4629    2.8927    1.0036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6886    2.1740    2.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3573    1.8363    2.7316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0250    1.4588    3.9844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4490    1.9067    1.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1159    1.5934    1.8671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6647    1.2280    2.9743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4873   -0.5954    2.3220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3707   -0.3118    3.0464 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7294    0.1647    4.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4616   -0.8200    5.1109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5056    0.7542    2.3997 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3389    0.8189    3.1535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0888    0.2968    1.0058 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5760    1.3210    0.2385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1530   -3.1144   -1.0747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1161   -4.3986   -0.6457 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2561   -4.6345    0.8215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3029   -4.0694    1.6181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9105   -5.1700   -1.1643 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2438   -6.2807   -1.9013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1647   -4.2084   -2.0766 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1978   -4.7970   -2.8288 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8284   -1.8858   -1.9163 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6802   -1.4660    0.1085 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1643   -2.1113    1.2313 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9478    1.5077    1.8986 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1289    1.7695    2.5467 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1470    2.4136    1.8814 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3512    2.6807    2.5386 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.4096    2.1175    3.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7205   -1.2171    3.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3524    1.0776    4.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5096    2.1653    0.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0038   -4.9124   -1.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2540   -4.2391    1.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2554   -5.7312    1.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0335   -4.5856    2.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2091   -5.4700   -0.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0036   -7.1509   -1.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6954   -2.2901   -2.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4237   -4.4577   -2.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3712   -3.3869   -0.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4760   -2.5757   -2.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6601   -1.0080    0.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1509    1.0009    2.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3011    1.4863    3.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4322    2.3817    3.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-[[2-O-[2-O-[6-O-[3-(4-Hydroxy-3-methoxyphenyl)propenoyl]-b-D-glucopyranosyl]-b-D-glucopyranosyl]-b-D-glucopyranosyl]oxy]-3',4',5,7-tetrahydroxyflavone	Generator
3-[[2-O-[2-O-[6-O-[3-(4-Hydroxy-3-methoxyphenyl)propenoyl]-β-D-glucopyranosyl]-β-D-glucopyranosyl]-β-D-glucopyranosyl]oxy]-3',4',5,7-tetrahydroxyflavone	Generator

Chemical Formula

C₄₃H₄₈O₂₅

Average Molecular Weight

964.8262

Monoisotopic Molecular Weight

964.248467086

IUPAC Name

[(2R,3S,4S,5R,6S)-6-{[(2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5S,6R)-2-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Traditional Name

[(2R,3S,4S,5R,6S)-6-{[(2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5S,6R)-2-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=CC(\C=C\C(=O)OC[C@H]2O[C@@H](O[C@H]3[C@H](O[C@H]4[C@H](OC5=C(OC6=CC(O)=CC(O)=C6C5=O)C5=CC(O)=C(O)C=C5)O[C@H](CO)[C@@H](O)[C@@H]4O)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)=C1

InChI Identifier

InChI=1S/C43H48O25/c1-60-22-8-15(2-5-19(22)48)3-7-27(51)61-14-26-31(54)33(56)36(59)41(65-26)67-39-34(57)29(52)25(13-45)64-43(39)68-40-35(58)30(53)24(12-44)63-42(40)66-38-32(55)28-21(50)10-17(46)11-23(28)62-37(38)16-4-6-18(47)20(49)9-16/h2-11,24-26,29-31,33-36,39-50,52-54,56-59H,12-14H2,1H3/b7-3+/t24-,25-,26-,29-,30-,31-,33+,34+,35+,36-,39-,40-,41+,42+,43+/m1/s1

InChI Key

AZGSHRDQKXNYSL-BTTGAAGASA-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
Flavone
3'-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Cinnamic acid ester
Coumaric acid or derivatives
Hydroxycinnamic acid or derivatives
Cinnamic acid or derivatives
O-glycosyl compound
Glycosyl compound
Chromone
1-benzopyran
Benzopyran
Methoxyphenol
Phenoxy compound
Phenol ether
Methoxybenzene
Anisole
Catechol
Styrene
Alkyl aryl ether
Fatty acid ester
Pyranone
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Phenol
Oxane
Pyran
Benzenoid
Monocyclic benzene moiety
Fatty acyl
Heteroaromatic compound
Vinylogous acid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Secondary alcohol
Monocarboxylic acid or derivatives
Ether
Polyol
Acetal
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Alcohol
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Primary alcohol
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Common pea (FooDB: FOOD00141)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.92	ALOGPS
logP	-1.1	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	6.43	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	24	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	400.43 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	222.11 m³·mol⁻¹	ChemAxon
Polarizability	92.17 Å³	ChemAxon
Number of Rings	7	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
AllCCS	[M+H]+	278.706	32859911
AllCCS	[M+H-H2O]+	279.251	32859911
AllCCS	[M+Na]+	277.982	32859911
AllCCS	[M+NH4]+	278.151	32859911
AllCCS	[M-H]-	274.388	32859911
AllCCS	[M+Na-2H]-	279.666	32859911
AllCCS	[M+HCOO]-	285.46	32859911
DeepCCS	[M+H]+	289.559	30932474
DeepCCS	[M-H]-	287.835	30932474
DeepCCS	[M-2H]-	321.867	30932474
DeepCCS	[M+Na]+	295.888	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(6''''-ferulylsophorotrioside) 10V, Positive-QTOF	splash10-0v01-0329805104-1afc7fb5b6d563efbd63	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(6''''-ferulylsophorotrioside) 20V, Positive-QTOF	splash10-0udi-0329502000-08d2c2b96c09f1c12e6f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(6''''-ferulylsophorotrioside) 40V, Positive-QTOF	splash10-0udi-0938301001-e5551c797b44bfc27cf6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(6''''-ferulylsophorotrioside) 10V, Negative-QTOF	splash10-0h04-0917422014-db8dd72541f5b0e5af85	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(6''''-ferulylsophorotrioside) 20V, Negative-QTOF	splash10-0w4m-0916201002-b8a339194fc00c9ae151	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(6''''-ferulylsophorotrioside) 40V, Negative-QTOF	splash10-0zi3-0937100000-aac0de6a4b0c0306af51	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(6''''-ferulylsophorotrioside) 10V, Positive-QTOF	splash10-0udi-0009000002-42bd205077955096a7e9	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(6''''-ferulylsophorotrioside) 20V, Positive-QTOF	splash10-0vi0-0009000009-c6ca85fee381496cce68	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(6''''-ferulylsophorotrioside) 40V, Positive-QTOF	splash10-0udi-0009000000-58b2754f892c40f07699	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(6''''-ferulylsophorotrioside) 10V, Negative-QTOF	splash10-03di-0000000009-89c3063e15fa6869036b	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(6''''-ferulylsophorotrioside) 20V, Negative-QTOF	splash10-0ik9-0005000009-8df3ba35a981294e38a0	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(6''''-ferulylsophorotrioside) 40V, Negative-QTOF	splash10-0udi-0019000001-897ce131d7c185e3a76f	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB001555

KNApSAcK ID

Not Available

Chemspider ID

59696199

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44184105

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Quercetin 3-(6''''-ferulylsophorotrioside) (HMDB0301873)

MOL for HMDB0301873 (Quercetin 3-(6''''-ferulylsophorotrioside))

3D MOL for HMDB0301873 (Quercetin 3-(6''''-ferulylsophorotrioside))

3D SDF for HMDB0301873 (Quercetin 3-(6''''-ferulylsophorotrioside))

3D-SDF for HMDB0301873 (Quercetin 3-(6''''-ferulylsophorotrioside))

PDB for HMDB0301873 (Quercetin 3-(6''''-ferulylsophorotrioside))

3D PDB for HMDB0301873 (Quercetin 3-(6''''-ferulylsophorotrioside))

SMILES for HMDB0301873 (Quercetin 3-(6''''-ferulylsophorotrioside))

INCHI for HMDB0301873 (Quercetin 3-(6''''-ferulylsophorotrioside))

Structure for HMDB0301873 (Quercetin 3-(6''''-ferulylsophorotrioside))

3D Structure for HMDB0301873 (Quercetin 3-(6''''-ferulylsophorotrioside))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra