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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 21:29:25 UTC

Update Date

2021-09-23 21:29:26 UTC

HMDB ID

HMDB0302888

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Quercetin 3-feruloyl-triglucoside

Description

2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one; [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy}oxan-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 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. Based on a literature review very few articles have been published on 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one; [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy}oxan-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.

Structure

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

  Mrv0541 02241220392D          

 69 74  0  0  0  0            999 V2000
   -7.1203    2.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8347    2.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8347    1.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1203    1.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4058    1.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4058    2.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6913    2.9336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6913    1.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9769    1.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9769    2.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2624    2.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5479    4.1711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2624    3.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5479    2.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8335    2.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8335    3.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6913    0.4585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1203    0.4585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1190    4.1711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5479    4.9961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5492    2.9336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8499   -0.8597    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0249   -0.8597    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6124   -0.1453    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0249    0.5692    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8499    0.5692    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2624   -0.1453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2624    1.2837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6124    1.2837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7874   -0.1453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6124   -1.5742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2624   -1.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0874   -1.5742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8045   -1.5469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5189   -1.9594    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5189   -2.7844    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8045   -3.1969    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0900   -2.7844    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0900   -1.9594    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3755   -1.5469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3755   -3.1969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8045   -4.0219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2334   -3.1969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2334   -1.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9479   -1.9594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3769   -1.9594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0913   -2.3719    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.0913   -3.1969    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.3769   -3.6094    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.6624   -3.1969    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.6624   -2.3719    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.9479   -3.6094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3769   -4.4344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8058   -3.6094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8058   -1.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5203   -2.3719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9493   -4.8469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6637   -5.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6637   -6.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9493   -6.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2348   -6.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2348   -5.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9493   -4.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2348   -3.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2348   -2.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9493   -2.3719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9493   -7.3219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5203   -6.4969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8058   -6.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  2  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
  8 17  2  0  0  0  0
  2 21  1  0  0  0  0
  4 18  1  0  0  0  0
 16 19  1  0  0  0  0
  9 28  1  0  0  0  0
 12 20  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 26 28  1  1  0  0  0
 25 29  1  6  0  0  0
 24 30  1  1  0  0  0
 23 31  1  6  0  0  0
 22 32  1  1  0  0  0
 32 33  1  0  0  0  0
 34 35  1  0  0  0  0
 34 39  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  1  0  0  0
 38 41  1  6  0  0  0
 37 42  1  1  0  0  0
 36 43  1  6  0  0  0
 35 44  1  1  0  0  0
 44 45  1  0  0  0  0
 51 45  1  1  0  0  0
 46 47  1  0  0  0  0
 46 51  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  6  0  0  0
 49 53  1  1  0  0  0
 48 54  1  6  0  0  0
 47 55  1  1  0  0  0
 55 56  1  0  0  0  0
 65 56  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
 60 61  1  0  0  0  0
 61 62  2  0  0  0  0
 57 62  1  0  0  0  0
 57 63  1  0  0  0  0
 63 64  2  0  0  0  0
 64 65  1  0  0  0  0
 65 66  2  0  0  0  0
 60 67  1  0  0  0  0
 61 68  1  0  0  0  0
 68 69  1  0  0  0  0
M  END

HMDB0302888
     RDKit          3D
Quercetin 3-feruloyl-triglucoside
119124  0  0  0  0  0  0  0  0999 V2000
    7.4782    2.2814   -2.6845 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4248    1.5860   -1.8923 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9410    0.6385   -1.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6048    0.3459   -0.8503 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1194   -0.5942    0.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7264   -0.9017    0.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7493   -0.3307   -0.4785 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3353   -0.7134   -0.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4202   -0.1595   -0.8951 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9948   -1.6670    0.6664 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7347   -2.1478    1.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1919   -1.1538    1.6303 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4689   -0.1140    0.7963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7039    0.4729    0.9739 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6548   -0.2960    0.3493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2952    0.4365   -0.6773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3372   -0.4370   -1.3468 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3043   -0.8734   -0.4809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1720    0.0918   -0.0462 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6669    0.6833    1.1257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5541    1.1095   -1.0668 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9141    1.3948   -0.9657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3386    0.5184   -2.4608 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7001    1.3945   -3.4541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8553    0.2411   -2.5760 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6875   -0.5556   -3.7295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9638    0.6082    2.4669 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8739    1.2699    3.0405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1421   -0.7706    3.0639 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4794   -1.0844    3.2358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4319   -1.8002    2.2154 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9969   -2.8256    3.0790 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0688   -1.2533    0.7905 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4232   -1.0161    0.6974 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8478   -0.0651   -0.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2017    0.2018   -0.3270 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2503   -2.5892   -1.1399 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1622   -1.8235   -0.8209 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8648   -0.4476   -0.7695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4068   -0.0406   -1.0650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4560   -0.0714   -0.0986 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1821   -1.2258   -0.4527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1039   -1.5719    0.5175 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0530   -2.6205   -0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9772   -3.0040    0.9497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8091   -0.3624    1.0820 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3754   -0.0654    2.3659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7101    0.8321    0.1746 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4293    0.6913   -0.9985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2762    1.1564   -0.1902 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8155    2.0964    0.7428 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8744    0.3778   -0.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7678    1.8235   -0.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7553    2.5448    0.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7639    3.9050    0.4451 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7717    4.6474   -0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8013    6.0315   -0.0870 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7944    3.9672   -0.8639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2246    4.6820   -1.5057 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8165    2.5810   -0.9202 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1036   -0.1288   -0.1369 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4019   -1.3717   -0.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6785   -1.7909    0.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0422   -3.1198    0.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3377   -3.5507    0.4165 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0676   -4.0178   -0.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7543   -3.6298   -0.5617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8544   -4.5871   -0.8954 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   -2.3089   -0.5274 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0173    2.9005   -3.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7926    2.9020   -2.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9152    1.5181   -3.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9134    0.8975   -1.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4279   -1.6536    0.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9579    0.4215   -1.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9262   -2.9203    1.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2552   -2.7372    0.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3451   -0.7169    2.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6385    1.5075    0.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7288    1.3225   -0.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4888    0.6869   -1.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv0541 02241220392D          

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 68 69  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302888

> <DATABASE_NAME>
hmdb

> <SMILES>
OC[C@H]1O[C@@H](OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O.COC1=CC(\C=C\C(=O)OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C22H30O14.C21H20O12/c1-32-11-6-9(2-4-10(11)23)3-5-14(24)33-7-13-16(26)18(28)20(30)22(36-13)34-8-12-15(25)17(27)19(29)21(31)35-12;22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h2-6,12-13,15-23,25-31H,7-8H2,1H3;1-5,13,15,17-18,21-27,29-30H,6H2/b5-3+;/t12-,13-,15-,16-,17+,18+,19-,20-,21-,22-;13-,15-,17+,18-,21+/m11/s1

> <INCHI_KEY>
XPLMPMNZBKCSDC-OFIFBVROSA-N

> <FORMULA>
C43H50O26

> <MOLECULAR_WEIGHT>
982.8415

> <EXACT_MASS>
982.259031772

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
49.27231554627043

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
-2.130720732999999

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.263742156111483

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.85007631966216

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648659431638835

> <JCHEM_POLAR_SURFACE_AREA>
225.05999999999995

> <JCHEM_REFRACTIVITY>
116.34849999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy}oxan-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate; isoquercitin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302888
     RDKit          3D
Quercetin 3-feruloyl-triglucoside
119124  0  0  0  0  0  0  0  0999 V2000
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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   45  O   UNK     0     -16.703  -3.658   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0     -19.370  -3.658   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0     -20.704  -4.428   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -20.704  -5.968   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -19.370  -6.738   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -18.036  -5.968   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -18.036  -4.428   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0     -16.703  -6.738   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0     -19.370  -8.278   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0     -22.037  -6.738   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0     -22.037  -3.658   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0     -23.371  -4.428   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0     -26.039  -9.048   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -27.372  -9.818   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0     -27.372 -11.358   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0     -26.039 -12.128   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0     -24.705 -11.358   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0     -24.705  -9.818   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0     -26.039  -7.508   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0     -24.705  -6.738   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0     -24.705  -5.198   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0     -26.039  -4.428   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0     -26.039 -13.668   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0     -23.371 -12.128   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0     -22.037 -11.358   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   18                                                  
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5                                                  
CONECT    7    6   10                                                       
CONECT    8    5    9   17                                                  
CONECT    9    8   10   28                                                  
CONECT   10    7    9   11                                                  
CONECT   11   10   13   14                                                  
CONECT   12   13   16   20                                                  
CONECT   13   11   12                                                       
CONECT   14   11   15                                                       
CONECT   15   14   16                                                       
CONECT   16   12   15   19                                                  
CONECT   17    8                                                            
CONECT   18    4                                                            
CONECT   19   16                                                            
CONECT   20   12                                                            
CONECT   21    2                                                            
CONECT   22   23   27   32                                                  
CONECT   23   22   24   31                                                  
CONECT   24   23   25   30                                                  
CONECT   25   24   26   29                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26   22                                                       
CONECT   28    9   26                                                       
CONECT   29   25                                                            
CONECT   30   24                                                            
CONECT   31   23                                                            
CONECT   32   22   33                                                       
CONECT   33   32                                                            
CONECT   34   35   39                                                       
CONECT   35   34   36   44                                                  
CONECT   36   35   37   43                                                  
CONECT   37   36   38   42                                                  
CONECT   38   37   39   41                                                  
CONECT   39   34   38   40                                                  
CONECT   40   39                                                            
CONECT   41   38                                                            
CONECT   42   37                                                            
CONECT   43   36                                                            
CONECT   44   35   45                                                       
CONECT   45   44   51                                                       
CONECT   46   47   51                                                       
CONECT   47   46   48   55                                                  
CONECT   48   47   49   54                                                  
CONECT   49   48   50   53                                                  
CONECT   50   49   51   52                                                  
CONECT   51   45   46   50                                                  
CONECT   52   50                                                            
CONECT   53   49                                                            
CONECT   54   48                                                            
CONECT   55   47   56                                                       
CONECT   56   55   65                                                       
CONECT   57   58   62   63                                                  
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61   67                                                  
CONECT   61   60   62   68                                                  
CONECT   62   61   57                                                       
CONECT   63   57   64                                                       
CONECT   64   63   65                                                       
CONECT   65   56   64   66                                                  
CONECT   66   65                                                            
CONECT   67   60                                                            
CONECT   68   61   69                                                       
CONECT   69   68                                                            
MASTER        0    0    0    0    0    0    0    0   69    0  148    0
END

COMPND    HMDB0302888
HETATM    1  C1  UNL     1       7.478   2.281  -2.684  1.00  0.00           C  
HETATM    2  O1  UNL     1       8.425   1.586  -1.892  1.00  0.00           O  
HETATM    3  C2  UNL     1       7.941   0.639  -1.000  1.00  0.00           C  
HETATM    4  C3  UNL     1       6.605   0.346  -0.850  1.00  0.00           C  
HETATM    5  C4  UNL     1       6.119  -0.594   0.034  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.726  -0.902   0.193  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.749  -0.331  -0.479  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.335  -0.713  -0.247  1.00  0.00           C  
HETATM    9  O2  UNL     1       1.420  -0.159  -0.895  1.00  0.00           O  
HETATM   10  O3  UNL     1       1.995  -1.667   0.666  1.00  0.00           O  
HETATM   11  C8  UNL     1       0.735  -2.148   1.021  1.00  0.00           C  
HETATM   12  C9  UNL     1      -0.192  -1.154   1.630  1.00  0.00           C  
HETATM   13  O4  UNL     1      -0.469  -0.114   0.796  1.00  0.00           O  
HETATM   14  C10 UNL     1      -1.704   0.473   0.974  1.00  0.00           C  
HETATM   15  O5  UNL     1      -2.655  -0.296   0.349  1.00  0.00           O  
HETATM   16  C11 UNL     1      -3.295   0.436  -0.677  1.00  0.00           C  
HETATM   17  C12 UNL     1      -4.337  -0.437  -1.347  1.00  0.00           C  
HETATM   18  O6  UNL     1      -5.304  -0.873  -0.481  1.00  0.00           O  
HETATM   19  C13 UNL     1      -6.172   0.092  -0.046  1.00  0.00           C  
HETATM   20  O7  UNL     1      -5.667   0.683   1.126  1.00  0.00           O  
HETATM   21  C14 UNL     1      -6.554   1.110  -1.067  1.00  0.00           C  
HETATM   22  O8  UNL     1      -7.914   1.395  -0.966  1.00  0.00           O  
HETATM   23  C15 UNL     1      -6.339   0.518  -2.461  1.00  0.00           C  
HETATM   24  O9  UNL     1      -6.700   1.394  -3.454  1.00  0.00           O  
HETATM   25  C16 UNL     1      -4.855   0.241  -2.576  1.00  0.00           C  
HETATM   26  O10 UNL     1      -4.687  -0.556  -3.729  1.00  0.00           O  
HETATM   27  C17 UNL     1      -1.964   0.608   2.467  1.00  0.00           C  
HETATM   28  O11 UNL     1      -0.874   1.270   3.041  1.00  0.00           O  
HETATM   29  C18 UNL     1      -2.142  -0.771   3.064  1.00  0.00           C  
HETATM   30  O12 UNL     1      -3.479  -1.084   3.236  1.00  0.00           O  
HETATM   31  C19 UNL     1      -1.432  -1.800   2.215  1.00  0.00           C  
HETATM   32  O13 UNL     1      -0.997  -2.826   3.079  1.00  0.00           O  
HETATM   33  C20 UNL     1       7.069  -1.253   0.790  1.00  0.00           C  
HETATM   34  C21 UNL     1       8.423  -1.016   0.697  1.00  0.00           C  
HETATM   35  C22 UNL     1       8.848  -0.065  -0.204  1.00  0.00           C  
HETATM   36  O14 UNL     1      10.202   0.202  -0.327  1.00  0.00           O  
HETATM   37  O15 UNL     1       0.250  -2.589  -1.140  1.00  0.00           O  
HETATM   38  C23 UNL     1       1.162  -1.824  -0.821  1.00  0.00           C  
HETATM   39  C24 UNL     1       0.865  -0.448  -0.770  1.00  0.00           C  
HETATM   40  O16 UNL     1      -0.407  -0.041  -1.065  1.00  0.00           O  
HETATM   41  C25 UNL     1      -1.456  -0.071  -0.099  1.00  0.00           C  
HETATM   42  O17 UNL     1      -2.182  -1.226  -0.453  1.00  0.00           O  
HETATM   43  C26 UNL     1      -3.104  -1.572   0.518  1.00  0.00           C  
HETATM   44  C27 UNL     1      -4.053  -2.620  -0.014  1.00  0.00           C  
HETATM   45  O18 UNL     1      -4.977  -3.004   0.950  1.00  0.00           O  
HETATM   46  C28 UNL     1      -3.809  -0.362   1.082  1.00  0.00           C  
HETATM   47  O19 UNL     1      -3.375  -0.065   2.366  1.00  0.00           O  
HETATM   48  C29 UNL     1      -3.710   0.832   0.175  1.00  0.00           C  
HETATM   49  O20 UNL     1      -4.429   0.691  -0.998  1.00  0.00           O  
HETATM   50  C30 UNL     1      -2.276   1.156  -0.190  1.00  0.00           C  
HETATM   51  O21 UNL     1      -1.816   2.096   0.743  1.00  0.00           O  
HETATM   52  C31 UNL     1       1.874   0.378  -0.423  1.00  0.00           C  
HETATM   53  C32 UNL     1       1.768   1.824  -0.324  1.00  0.00           C  
HETATM   54  C33 UNL     1       2.755   2.545   0.370  1.00  0.00           C  
HETATM   55  C34 UNL     1       2.764   3.905   0.445  1.00  0.00           C  
HETATM   56  C35 UNL     1       1.772   4.647  -0.178  1.00  0.00           C  
HETATM   57  O22 UNL     1       1.801   6.031  -0.087  1.00  0.00           O  
HETATM   58  C36 UNL     1       0.794   3.967  -0.864  1.00  0.00           C  
HETATM   59  O23 UNL     1      -0.225   4.682  -1.506  1.00  0.00           O  
HETATM   60  C37 UNL     1       0.817   2.581  -0.920  1.00  0.00           C  
HETATM   61  O24 UNL     1       3.104  -0.129  -0.137  1.00  0.00           O  
HETATM   62  C38 UNL     1       3.402  -1.372  -0.173  1.00  0.00           C  
HETATM   63  C39 UNL     1       4.679  -1.791   0.133  1.00  0.00           C  
HETATM   64  C40 UNL     1       5.042  -3.120   0.106  1.00  0.00           C  
HETATM   65  O25 UNL     1       6.338  -3.551   0.416  1.00  0.00           O  
HETATM   66  C41 UNL     1       4.068  -4.018  -0.242  1.00  0.00           C  
HETATM   67  C42 UNL     1       2.754  -3.630  -0.562  1.00  0.00           C  
HETATM   68  O26 UNL     1       1.854  -4.587  -0.895  1.00  0.00           O  
HETATM   69  C43 UNL     1       2.421  -2.309  -0.527  1.00  0.00           C  
HETATM   70  H1  UNL     1       8.017   2.900  -3.446  1.00  0.00           H  
HETATM   71  H2  UNL     1       6.793   2.902  -2.058  1.00  0.00           H  
HETATM   72  H3  UNL     1       6.915   1.518  -3.260  1.00  0.00           H  
HETATM   73  H4  UNL     1       5.913   0.897  -1.472  1.00  0.00           H  
HETATM   74  H5  UNL     1       4.428  -1.654   0.910  1.00  0.00           H  
HETATM   75  H6  UNL     1       3.958   0.422  -1.205  1.00  0.00           H  
HETATM   76  H7  UNL     1       0.926  -2.920   1.831  1.00  0.00           H  
HETATM   77  H8  UNL     1       0.255  -2.737   0.198  1.00  0.00           H  
HETATM   78  H9  UNL     1       0.345  -0.717   2.525  1.00  0.00           H  
HETATM   79  H10 UNL     1      -1.638   1.508   0.541  1.00  0.00           H  
HETATM   80  H11 UNL     1      -3.729   1.322  -0.187  1.00  0.00           H  
HETATM   81  H12 UNL     1      -2.489   0.687  -1.396  1.00  0.00           H  
HETATM   82  H13 UNL     1      -3.778  -1.352  -1.697  1.00  0.00           H  
HETATM   83  H14 UNL     1      -7.110  -0.440   0.290  1.00  0.00           H  
HETATM   84  H15 UNL     1      -6.032   1.600   1.247  1.00  0.00           H  
HETATM   85  H16 UNL     1      -6.019   2.068  -0.959  1.00  0.00           H  
HETATM   86  H17 UNL     1      -8.279   1.290  -0.074  1.00  0.00           H  
HETATM   87  H18 UNL     1      -6.915  -0.427  -2.477  1.00  0.00           H  
HETATM   88  H19 UNL     1      -7.057   0.869  -4.208  1.00  0.00           H  
HETATM   89  H20 UNL     1      -4.345   1.208  -2.738  1.00  0.00           H  
HETATM   90  H21 UNL     1      -3.746  -0.423  -4.016  1.00  0.00           H  
HETATM   91  H22 UNL     1      -2.859   1.213   2.686  1.00  0.00           H  
HETATM   92  H23 UNL     1      -0.445   1.860   2.345  1.00  0.00           H  
HETATM   93  H24 UNL     1      -1.645  -0.756   4.055  1.00  0.00           H  
HETATM   94  H25 UNL     1      -3.744  -0.985   4.177  1.00  0.00           H  
HETATM   95  H26 UNL     1      -2.074  -2.268   1.461  1.00  0.00           H  
HETATM   96  H27 UNL     1      -0.624  -2.368   3.864  1.00  0.00           H  
HETATM   97  H28 UNL     1       6.708  -2.003   1.498  1.00  0.00           H  
HETATM   98  H29 UNL     1       9.076  -1.583   1.331  1.00  0.00           H  
HETATM   99  H30 UNL     1      10.856  -0.296   0.237  1.00  0.00           H  
HETATM  100  H31 UNL     1      -1.085  -0.246   0.926  1.00  0.00           H  
HETATM  101  H32 UNL     1      -2.544  -2.032   1.347  1.00  0.00           H  
HETATM  102  H33 UNL     1      -3.487  -3.535  -0.276  1.00  0.00           H  
HETATM  103  H34 UNL     1      -4.545  -2.304  -0.959  1.00  0.00           H  
HETATM  104  H35 UNL     1      -5.914  -2.871   0.696  1.00  0.00           H  
HETATM  105  H36 UNL     1      -4.890  -0.628   1.156  1.00  0.00           H  
HETATM  106  H37 UNL     1      -4.125   0.351   2.852  1.00  0.00           H  
HETATM  107  H38 UNL     1      -4.108   1.712   0.740  1.00  0.00           H  
HETATM  108  H39 UNL     1      -4.831   1.583  -1.207  1.00  0.00           H  
HETATM  109  H40 UNL     1      -2.224   1.647  -1.186  1.00  0.00           H  
HETATM  110  H41 UNL     1      -1.857   3.004   0.398  1.00  0.00           H  
HETATM  111  H42 UNL     1       3.539   1.989   0.863  1.00  0.00           H  
HETATM  112  H43 UNL     1       3.551   4.417   0.994  1.00  0.00           H  
HETATM  113  H44 UNL     1       1.132   6.623  -0.501  1.00  0.00           H  
HETATM  114  H45 UNL     1      -0.305   5.673  -1.507  1.00  0.00           H  
HETATM  115  H46 UNL     1       0.036   2.125  -1.497  1.00  0.00           H  
HETATM  116  H47 UNL     1       5.412  -1.031   0.404  1.00  0.00           H  
HETATM  117  H48 UNL     1       6.528  -3.775   1.390  1.00  0.00           H  
HETATM  118  H49 UNL     1       4.321  -5.065  -0.273  1.00  0.00           H  
HETATM  119  H50 UNL     1       0.931  -4.646  -1.152  1.00  0.00           H  
CONECT    1    2   70   71   72
CONECT    2    3
CONECT    3    4    4   35
CONECT    4    5   73
CONECT    5    6   33   33
CONECT    6    7    7   74
CONECT    7    8   75
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   76   77
CONECT   12   13   31   78
CONECT   13   14
CONECT   14   15   27   79
CONECT   15   16
CONECT   16   17   80   81
CONECT   17   18   25   82
CONECT   18   19
CONECT   19   20   21   83
CONECT   20   84
CONECT   21   22   23   85
CONECT   22   86
CONECT   23   24   25   87
CONECT   24   88
CONECT   25   26   89
CONECT   26   90
CONECT   27   28   29   91
CONECT   28   92
CONECT   29   30   31   93
CONECT   30   94
CONECT   31   32   95
CONECT   32   96
CONECT   33   34   97
CONECT   34   35   35   98
CONECT   35   36
CONECT   36   99
CONECT   37   38   38
CONECT   38   39   69
CONECT   39   40   52   52
CONECT   40   41
CONECT   41   42   50  100
CONECT   42   43
CONECT   43   44   46  101
CONECT   44   45  102  103
CONECT   45  104
CONECT   46   47   48  105
CONECT   47  106
CONECT   48   49   50  107
CONECT   49  108
CONECT   50   51  109
CONECT   51  110
CONECT   52   53   61
CONECT   53   54   54   60
CONECT   54   55  111
CONECT   55   56   56  112
CONECT   56   57   58
CONECT   57  113
CONECT   58   59   60   60
CONECT   59  114
CONECT   60  115
CONECT   61   62
CONECT   62   63   63   69
CONECT   63   64  116
CONECT   64   65   66   66
CONECT   65  117
CONECT   66   67  118
CONECT   67   68   69   69
CONECT   68  119
END

HMDB0302888
     RDKit          3D
Quercetin 3-feruloyl-triglucoside
119124  0  0  0  0  0  0  0  0999 V2000
    7.4782    2.2814   -2.6845 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4248    1.5860   -1.8923 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9410    0.6385   -1.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6048    0.3459   -0.8503 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1194   -0.5942    0.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7264   -0.9017    0.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7493   -0.3307   -0.4785 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3353   -0.7134   -0.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4202   -0.1595   -0.8951 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9948   -1.6670    0.6664 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7347   -2.1478    1.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1919   -1.1538    1.6303 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4689   -0.1140    0.7963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7039    0.4729    0.9739 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6548   -0.2960    0.3493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2952    0.4365   -0.6773 C   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
2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one; [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy}oxan-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₄₃H₅₀O₂₆

Average Molecular Weight

982.8415

Monoisotopic Molecular Weight

982.259031772

IUPAC Name

Traditional Name

[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy}oxan-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate; isoquercitin

CAS Registry Number

Not Available

SMILES

OC[C@H]1O[C@@H](OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O.COC1=CC(\C=C\C(=O)OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)=CC=C1O

InChI Identifier

InChI=1S/C22H30O14.C21H20O12/c1-32-11-6-9(2-4-10(11)23)3-5-14(24)33-7-13-16(26)18(28)20(30)22(36-13)34-8-12-15(25)17(27)19(29)21(31)35-12;22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h2-6,12-13,15-23,25-31H,7-8H2,1H3;1-5,13,15,17-18,21-27,29-30H,6H2/b5-3+;/t12-,13-,15-,16-,17+,18+,19-,20-,21-,22-;13-,15-,17+,18-,21+/m11/s1

InChI Key

XPLMPMNZBKCSDC-OFIFBVROSA-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

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

Molecular Framework

Not Available

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0302888)

Food

Pulse

Pea

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	-2.1	ChemAxon
pKa (Strongest Acidic)	9.85	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	225.06 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	116.35 m³·mol⁻¹	ChemAxon
Polarizability	49.27 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]+	283.896	32859911
AllCCS	[M+H-H2O]+	284.433	32859911
AllCCS	[M+Na]+	283.184	32859911
AllCCS	[M+NH4]+	283.35	32859911
AllCCS	[M-H]-	280.179	32859911
AllCCS	[M+Na-2H]-	285.477	32859911
AllCCS	[M+HCOO]-	291.296	32859911
DeepCCS	[M+H]+	277.21	30932474
DeepCCS	[M-H]-	275.487	30932474
DeepCCS	[M-2H]-	309.518	30932474
DeepCCS	[M+Na]+	283.411	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-feruloyl-triglucoside 10V, Positive-QTOF	splash10-001i-0000000009-707ad9bb8748eaa8480a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-feruloyl-triglucoside 20V, Positive-QTOF	splash10-001i-0000000009-707ad9bb8748eaa8480a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-feruloyl-triglucoside 40V, Positive-QTOF	splash10-001i-0000000009-707ad9bb8748eaa8480a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-feruloyl-triglucoside 10V, Negative-QTOF	splash10-001i-0000000009-1e3f31c4cc77faff6715	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-feruloyl-triglucoside 20V, Negative-QTOF	splash10-001i-0000000009-1e3f31c4cc77faff6715	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-feruloyl-triglucoside 40V, Negative-QTOF	splash10-001i-0000000009-1e3f31c4cc77faff6715	2016-08-03	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

FDB006690

KNApSAcK ID

Not Available

Chemspider ID

59696411

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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-feruloyl-triglucoside (HMDB0302888)

MOL for HMDB0302888 (Quercetin 3-feruloyl-triglucoside)

3D MOL for HMDB0302888 (Quercetin 3-feruloyl-triglucoside)

3D SDF for HMDB0302888 (Quercetin 3-feruloyl-triglucoside)

3D-SDF for HMDB0302888 (Quercetin 3-feruloyl-triglucoside)

PDB for HMDB0302888 (Quercetin 3-feruloyl-triglucoside)

3D PDB for HMDB0302888 (Quercetin 3-feruloyl-triglucoside)

SMILES for HMDB0302888 (Quercetin 3-feruloyl-triglucoside)

INCHI for HMDB0302888 (Quercetin 3-feruloyl-triglucoside)

Structure for HMDB0302888 (Quercetin 3-feruloyl-triglucoside)

3D Structure for HMDB0302888 (Quercetin 3-feruloyl-triglucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra