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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 11:59:31 UTC

Update Date

2021-09-24 11:59:31 UTC

HMDB ID

HMDB0304730

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Quercetin 7,4'-O-diglucoside

Description

quercetin 3,4'-di-O-beta-D-glucoside belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''. quercetin 3,4'-di-O-beta-D-glucoside is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on quercetin 3,4'-di-O-beta-D-glucoside.

Structure

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


  Mrv1652304022019513D          

 44 48  0  0  0  0            999 V2000
    0.6468   -1.3586    1.6788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9091   -0.8567    1.5859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2423   -0.9641   -0.6231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9789   -4.9408    2.7239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7210   -4.4245    3.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4864    3.4674   -0.9029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4451    1.5447   -0.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2047   -1.4180    0.5748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8437   -5.1143    3.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5117   -0.4587   -0.7156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9938   -4.0624    1.6212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4092   -0.3732    0.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7098   -3.5520    2.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1884    2.4329    0.1938 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9174    1.6494   -0.4934 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8538   -3.3737    1.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3499    1.5189    0.2784 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5701    2.7093   -1.5138 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7722   -2.4873    0.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1623    0.1131   -0.1259 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1455    2.6475   -1.9448 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7946   -0.1945   -0.6315 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8035    1.1838   -2.2527 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5104   -2.0328    0.7283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5890   -1.7945   -0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198    0.5537    0.3094 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0275    0.4245   -1.0047 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7057    4.0856   -0.6942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0204    2.7570   -0.1180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8743   -5.9906    4.5536 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0125    0.0240   -1.9364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1481   -3.9555    0.9446 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7972    1.5380    1.6196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7817    3.9763   -0.9456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7983   -2.3191   -0.4579 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1103   -0.2601   -1.0986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9637    3.4048   -3.0886 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5129   -1.5577   -0.6019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5841    1.0917   -2.8639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6355   -2.8969    1.7453 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6194    0.1166    0.2314 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9738    1.8942   -0.1073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4537    0.4051   -0.8403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6651   -0.9411   -1.1320 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3  8  2  0  0  0  0
  3 10  1  0  0  0  0
  4  9  2  0  0  0  0
  4 11  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  2  0  0  0  0
 14  6  1  6  0  0  0
  6 28  1  0  0  0  0
 15  7  1  6  0  0  0
  7 29  1  0  0  0  0
  8 24  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  2  0  0  0  0
 10 31  1  0  0  0  0
 11 16  2  0  0  0  0
 11 32  1  0  0  0  0
 12 41  1  0  0  0  0
 13 16  1  0  0  0  0
 13 40  1  0  0  0  0
 14 17  1  0  0  0  0
 14 42  1  0  0  0  0
 15 18  1  0  0  0  0
 15 43  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 33  1  1  0  0  0
 18 21  1  0  0  0  0
 18 34  1  1  0  0  0
 19 25  1  0  0  0  0
 19 35  2  0  0  0  0
 20 22  1  0  0  0  0
 20 36  1  6  0  0  0
 21 23  1  0  0  0  0
 21 37  1  6  0  0  0
 22 26  1  0  0  0  0
 22 38  1  1  0  0  0
 23 27  1  0  0  0  0
 23 39  1  1  0  0  0
 24 25  2  0  0  0  0
 24 40  1  0  0  0  0
 25 44  1  0  0  0  0
 26 41  1  6  0  0  0
 26 42  1  0  0  0  0
 27 43  1  0  0  0  0
 27 44  1  6  0  0  0
M  END

HMDB0304730
     RDKit          3D
Quercetin 7,4'-O-diglucoside
 74 78  0  0  0  0  0  0  0  0999 V2000
   -4.9091    1.8968    1.1585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8167    2.3207    0.7134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6662    1.5253    0.8239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8084    0.2775    1.4282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2417   -0.8253    0.5932 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6425   -0.7898    0.7481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2769   -1.9207    0.3060 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7604   -1.6765    0.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2448   -1.3804    1.6041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9158   -3.0351    1.2989 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6033   -4.2082    0.9756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4550   -3.3062    1.0771 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9645   -4.1707    2.0679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5900   -2.0674    0.9901 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4564   -2.3778    0.1902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4938    1.9664    0.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2020    1.2935    0.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0877    0.2102    1.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2871   -0.4427    1.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3476   -0.0312    0.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5074   -0.7208    0.3268 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6815   -0.6049   -0.3436 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8996   -1.8106   -1.0326 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1093   -1.7531   -1.7054 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2110   -2.7994   -2.7904 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0946   -4.0792   -2.2680 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1854   -1.9589   -0.6422 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4352   -2.1433   -1.1898 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472   -0.6981    0.2071 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9937   -0.8781    1.3032 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7827   -0.3566    0.6753 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7563    1.0374    0.9174 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0624    1.0583   -0.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0442    1.5543   -1.3654 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8276    1.7087   -0.4489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4555    3.1702   -0.2156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4635    3.9689   -0.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3215    5.2156   -0.9775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4024    6.0358   -1.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2133    7.2661   -1.7353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6345    5.6227   -0.6450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7877    4.3954   -0.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0165    3.9611    0.4447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6874    3.5452    0.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0348   -0.5842   -0.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0095   -2.2090   -0.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9711   -0.8178   -0.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2616   -2.5616   -0.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7438   -0.6852    2.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1430   -2.6603    2.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8473   -4.7481    1.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2979   -3.8618    0.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9931   -4.0356    2.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7401   -2.5900   -0.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6836   -0.1440    1.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4766   -1.2890    1.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6791    0.1969   -1.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2202   -0.7254   -2.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3573   -2.6302   -3.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1289   -2.6424   -3.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0193   -4.3809   -2.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8870   -2.7971    0.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9433   -2.7330   -0.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5184    0.1255   -0.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7529   -0.2326    1.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5785   -0.8330    1.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9737    1.5468    0.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8649    2.3455   -1.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
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 12 13  1  0
 12 14  1  0
 14 15  1  0
  3 16  2  0
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 17 18  2  0
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 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
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 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 20 33  1  0
 33 34  1  0
 33 35  2  0
 16 36  1  0
 36 37  1  0
 37 38  2  0
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 39 40  1  0
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 41 42  1  0
 42 43  1  0
 42 44  2  0
 44  2  1  0
 14  5  1  0
 35 17  1  0
 44 37  1  0
 31 22  1  0
  5 45  1  6
  7 46  1  6
  8 47  1  0
  8 48  1  0
  9 49  1  0
 10 50  1  1
 11 51  1  0
 12 52  1  6
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 22 58  1  6
 24 59  1  6
 25 60  1  0
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 27 63  1  1
 28 64  1  0
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 31 67  1  1
 32 68  1  0
 34 69  1  0
 35 70  1  0
 38 71  1  0
 40 72  1  0
 41 73  1  0
 43 74  1  0
M  END


  Mrv1652304022019513D          

 44 48  0  0  0  0            999 V2000
    0.6468   -1.3586    1.6788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9091   -0.8567    1.5859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2423   -0.9641   -0.6231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9789   -4.9408    2.7239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7210   -4.4245    3.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4864    3.4674   -0.9029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4451    1.5447   -0.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2047   -1.4180    0.5748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8437   -5.1143    3.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5117   -0.4587   -0.7156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9938   -4.0624    1.6212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4092   -0.3732    0.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7098   -3.5520    2.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1884    2.4329    0.1938 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9174    1.6494   -0.4934 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.3499    1.5189    0.2784 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5701    2.7093   -1.5138 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7722   -2.4873    0.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1623    0.1131   -0.1259 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1455    2.6475   -1.9448 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7946   -0.1945   -0.6315 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8035    1.1838   -2.2527 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5104   -2.0328    0.7283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5890   -1.7945   -0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198    0.5537    0.3094 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0275    0.4245   -1.0047 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7057    4.0856   -0.6942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0204    2.7570   -0.1180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8743   -5.9906    4.5536 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0125    0.0240   -1.9364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1481   -3.9555    0.9446 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7972    1.5380    1.6196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7817    3.9763   -0.9456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7983   -2.3191   -0.4579 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1103   -0.2601   -1.0986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9637    3.4048   -3.0886 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5129   -1.5577   -0.6019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5841    1.0917   -2.8639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6355   -2.8969    1.7453 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6194    0.1166    0.2314 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9738    1.8942   -0.1073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4537    0.4051   -0.8403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6651   -0.9411   -1.1320 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3  8  2  0  0  0  0
  3 10  1  0  0  0  0
  4  9  2  0  0  0  0
  4 11  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  2  0  0  0  0
 14  6  1  6  0  0  0
  6 28  1  0  0  0  0
 15  7  1  6  0  0  0
  7 29  1  0  0  0  0
  8 24  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  2  0  0  0  0
 10 31  1  0  0  0  0
 11 16  2  0  0  0  0
 11 32  1  0  0  0  0
 12 41  1  0  0  0  0
 13 16  1  0  0  0  0
 13 40  1  0  0  0  0
 14 17  1  0  0  0  0
 14 42  1  0  0  0  0
 15 18  1  0  0  0  0
 15 43  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 33  1  1  0  0  0
 18 21  1  0  0  0  0
 18 34  1  1  0  0  0
 19 25  1  0  0  0  0
 19 35  2  0  0  0  0
 20 22  1  0  0  0  0
 20 36  1  6  0  0  0
 21 23  1  0  0  0  0
 21 37  1  6  0  0  0
 22 26  1  0  0  0  0
 22 38  1  1  0  0  0
 23 27  1  0  0  0  0
 23 39  1  1  0  0  0
 24 25  2  0  0  0  0
 24 40  1  0  0  0  0
 25 44  1  0  0  0  0
 26 41  1  6  0  0  0
 26 42  1  0  0  0  0
 27 43  1  0  0  0  0
 27 44  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0304730

> <DATABASE_NAME>
hmdb

> <SMILES>
OC[C@H]1O[C@@H](OC2=C(O)C=C(C=C2)C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H30O17/c28-6-14-17(33)20(36)22(38)26(42-14)41-12-2-1-8(3-10(12)31)24-25(19(35)16-11(32)4-9(30)5-13(16)40-24)44-27-23(39)21(37)18(34)15(7-29)43-27/h1-5,14-15,17-18,20-23,26-34,36-39H,6-7H2/t14-,15-,17-,18-,20+,21+,22-,23-,26-,27+/m1/s1

> <INCHI_KEY>
RPVIQWDFJPYNJM-DEFKTLOSSA-N

> <FORMULA>
C27H30O17

> <MOLECULAR_WEIGHT>
626.5169

> <EXACT_MASS>
626.148299534

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
59.14167687002092

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,7-dihydroxy-2-(3-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

> <ALOGPS_LOGP>
-0.80

> <JCHEM_LOGP>
-2.412903389333334

> <ALOGPS_LOGS>
-2.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.951600997318571

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.374776309460325

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483953952505512

> <JCHEM_POLAR_SURFACE_AREA>
285.75

> <JCHEM_REFRACTIVITY>
141.41989999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.59e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7-dihydroxy-2-(3-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304730
     RDKit          3D
Quercetin 7,4'-O-diglucoside
 74 78  0  0  0  0  0  0  0  0999 V2000
   -4.9091    1.8968    1.1585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8167    2.3207    0.7134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6662    1.5253    0.8239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8084    0.2775    1.4282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2417   -0.8253    0.5932 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6425   -0.7898    0.7481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2769   -1.9207    0.3060 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7604   -1.6765    0.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2448   -1.3804    1.6041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9158   -3.0351    1.2989 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6033   -4.2082    0.9756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4550   -3.3062    1.0771 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9645   -4.1707    2.0679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5900   -2.0674    0.9901 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4564   -2.3778    0.1902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4938    1.9664    0.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2020    1.2935    0.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0877    0.2102    1.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2871   -0.4427    1.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3476   -0.0312    0.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5074   -0.7208    0.3268 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6815   -0.6049   -0.3436 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8996   -1.8106   -1.0326 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1093   -1.7531   -1.7054 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2110   -2.7994   -2.7904 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0946   -4.0792   -2.2680 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1854   -1.9589   -0.6422 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4352   -2.1433   -1.1898 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472   -0.6981    0.2071 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9937   -0.8781    1.3032 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7827   -0.3566    0.6753 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7563    1.0374    0.9174 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0624    1.0583   -0.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0442    1.5543   -1.3654 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8276    1.7087   -0.4489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4555    3.1702   -0.2156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4635    3.9689   -0.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3215    5.2156   -0.9775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4024    6.0358   -1.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2133    7.2661   -1.7353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6345    5.6227   -0.6450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7877    4.3954   -0.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0165    3.9611    0.4447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6874    3.5452    0.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0348   -0.5842   -0.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0095   -2.2090   -0.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9711   -0.8178   -0.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2616   -2.5616   -0.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7438   -0.6852    2.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1430   -2.6603    2.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8473   -4.7481    1.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2979   -3.8618    0.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9931   -4.0356    2.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1684   -1.9510    2.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7401   -2.5900   -0.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6836   -0.1440    1.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4766   -1.2890    1.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6791    0.1969   -1.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2202   -0.7254   -2.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3573   -2.6302   -3.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1289   -2.6424   -3.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0193   -4.3809   -2.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8870   -2.7971    0.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9433   -2.7330   -0.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5184    0.1255   -0.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7529   -0.2326    1.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5785   -0.8330    1.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9737    1.5468    0.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8649    2.3455   -1.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6698    2.5617   -1.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3250    5.4607   -1.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9682    8.0910   -1.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4642    6.2928   -0.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8491    4.4963    0.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
  3 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 20 33  1  0
 33 34  1  0
 33 35  2  0
 16 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 39 41  2  0
 41 42  1  0
 42 43  1  0
 42 44  2  0
 44  2  1  0
 14  5  1  0
 35 17  1  0
 44 37  1  0
 31 22  1  0
  5 45  1  6
  7 46  1  6
  8 47  1  0
  8 48  1  0
  9 49  1  0
 10 50  1  1
 11 51  1  0
 12 52  1  6
 13 53  1  0
 14 54  1  1
 15 55  1  0
 18 56  1  0
 19 57  1  0
 22 58  1  6
 24 59  1  6
 25 60  1  0
 25 61  1  0
 26 62  1  0
 27 63  1  1
 28 64  1  0
 29 65  1  6
 30 66  1  0
 31 67  1  1
 32 68  1  0
 34 69  1  0
 35 70  1  0
 38 71  1  0
 40 72  1  0
 41 73  1  0
 43 74  1  0
M  END

HEADER    PROTEIN                                 02-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-APR-20         0                                  
HETATM    1  C   UNK     0       0.647  -1.359   1.679  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.909  -0.857   1.586  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.242  -0.964  -0.623  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.979  -4.941   2.724  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.721  -4.425   3.142  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.486   3.467  -0.903  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.445   1.545  -0.462  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.205  -1.418   0.575  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.844  -5.114   3.474  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.512  -0.459  -0.716  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.994  -4.062   1.621  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.409  -0.373   0.357  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.710  -3.552   2.058  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.188   2.433   0.194  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.917   1.649  -0.493  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.854  -3.374   1.298  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.350   1.519   0.278  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.570   2.709  -1.514  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.772  -2.487   0.237  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.162   0.113  -0.126  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.146   2.648  -1.945  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.795  -0.195  -0.632  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.804   1.184  -2.253  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.510  -2.033   0.728  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.589  -1.795  -0.066  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.820   0.554   0.309  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.027   0.425  -1.005  0.00  0.00           C+0
HETATM   28  O   UNK     0       7.706   4.086  -0.694  0.00  0.00           O+0
HETATM   29  O   UNK     0      -7.020   2.757  -0.118  0.00  0.00           O+0
HETATM   30  O   UNK     0      -3.874  -5.991   4.554  0.00  0.00           O+0
HETATM   31  O   UNK     0       2.013   0.024  -1.936  0.00  0.00           O+0
HETATM   32  O   UNK     0      -6.148  -3.955   0.945  0.00  0.00           O+0
HETATM   33  O   UNK     0       7.797   1.538   1.620  0.00  0.00           O+0
HETATM   34  O   UNK     0      -4.782   3.976  -0.946  0.00  0.00           O+0
HETATM   35  O   UNK     0      -4.798  -2.319  -0.458  0.00  0.00           O+0
HETATM   36  O   UNK     0       8.110  -0.260  -1.099  0.00  0.00           O+0
HETATM   37  O   UNK     0      -2.964   3.405  -3.089  0.00  0.00           O+0
HETATM   38  O   UNK     0       5.513  -1.558  -0.602  0.00  0.00           O+0
HETATM   39  O   UNK     0      -1.584   1.092  -2.864  0.00  0.00           O+0
HETATM   40  O   UNK     0      -1.636  -2.897   1.745  0.00  0.00           O+0
HETATM   41  O   UNK     0       3.619   0.117   0.231  0.00  0.00           O+0
HETATM   42  O   UNK     0       4.974   1.894  -0.107  0.00  0.00           O+0
HETATM   43  O   UNK     0      -4.454   0.405  -0.840  0.00  0.00           O+0
HETATM   44  O   UNK     0      -2.665  -0.941  -1.132  0.00  0.00           O+0
CONECT    1    2    8                                                       
CONECT    2    1   12                                                       
CONECT    3    8   10                                                       
CONECT    4    9   11                                                       
CONECT    5    9   13                                                       
CONECT    6   14   28                                                       
CONECT    7   15   29                                                       
CONECT    8    1    3   24                                                  
CONECT    9    4    5   30                                                  
CONECT   10    3   12   31                                                  
CONECT   11    4   16   32                                                  
CONECT   12    2   10   41                                                  
CONECT   13    5   16   40                                                  
CONECT   14    6   17   42                                                  
CONECT   15    7   18   43                                                  
CONECT   16   11   13   19                                                  
CONECT   17   14   20   33                                                  
CONECT   18   15   21   34                                                  
CONECT   19   16   25   35                                                  
CONECT   20   17   22   36                                                  
CONECT   21   18   23   37                                                  
CONECT   22   20   26   38                                                  
CONECT   23   21   27   39                                                  
CONECT   24    8   25   40                                                  
CONECT   25   19   24   44                                                  
CONECT   26   22   41   42                                                  
CONECT   27   23   43   44                                                  
CONECT   28    6                                                            
CONECT   29    7                                                            
CONECT   30    9                                                            
CONECT   31   10                                                            
CONECT   32   11                                                            
CONECT   33   17                                                            
CONECT   34   18                                                            
CONECT   35   19                                                            
CONECT   36   20                                                            
CONECT   37   21                                                            
CONECT   38   22                                                            
CONECT   39   23                                                            
CONECT   40   13   24                                                       
CONECT   41   12   26                                                       
CONECT   42   14   26                                                       
CONECT   43   15   27                                                       
CONECT   44   25   27                                                       
MASTER        0    0    0    0    0    0    0    0   44    0   96    0
END

COMPND    HMDB0304730
HETATM    1  O1  UNL     1      -4.909   1.897   1.159  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.817   2.321   0.713  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.666   1.525   0.824  1.00  0.00           C  
HETATM    4  O2  UNL     1      -2.808   0.277   1.428  1.00  0.00           O  
HETATM    5  C3  UNL     1      -3.242  -0.825   0.593  1.00  0.00           C  
HETATM    6  O3  UNL     1      -4.643  -0.790   0.748  1.00  0.00           O  
HETATM    7  C4  UNL     1      -5.277  -1.921   0.306  1.00  0.00           C  
HETATM    8  C5  UNL     1      -6.760  -1.677   0.339  1.00  0.00           C  
HETATM    9  O4  UNL     1      -7.245  -1.380   1.604  1.00  0.00           O  
HETATM   10  C6  UNL     1      -4.916  -3.035   1.299  1.00  0.00           C  
HETATM   11  O5  UNL     1      -5.603  -4.208   0.976  1.00  0.00           O  
HETATM   12  C7  UNL     1      -3.455  -3.306   1.077  1.00  0.00           C  
HETATM   13  O6  UNL     1      -2.964  -4.171   2.068  1.00  0.00           O  
HETATM   14  C8  UNL     1      -2.590  -2.067   0.990  1.00  0.00           C  
HETATM   15  O7  UNL     1      -1.456  -2.378   0.190  1.00  0.00           O  
HETATM   16  C9  UNL     1      -1.494   1.966   0.357  1.00  0.00           C  
HETATM   17  C10 UNL     1      -0.202   1.294   0.386  1.00  0.00           C  
HETATM   18  C11 UNL     1       0.088   0.210   1.161  1.00  0.00           C  
HETATM   19  C12 UNL     1       1.287  -0.443   1.143  1.00  0.00           C  
HETATM   20  C13 UNL     1       2.348  -0.031   0.296  1.00  0.00           C  
HETATM   21  O8  UNL     1       3.507  -0.721   0.327  1.00  0.00           O  
HETATM   22  C14 UNL     1       4.681  -0.605  -0.344  1.00  0.00           C  
HETATM   23  O9  UNL     1       4.900  -1.811  -1.033  1.00  0.00           O  
HETATM   24  C15 UNL     1       6.109  -1.753  -1.705  1.00  0.00           C  
HETATM   25  C16 UNL     1       6.211  -2.799  -2.790  1.00  0.00           C  
HETATM   26  O10 UNL     1       6.095  -4.079  -2.268  1.00  0.00           O  
HETATM   27  C17 UNL     1       7.185  -1.959  -0.642  1.00  0.00           C  
HETATM   28  O11 UNL     1       8.435  -2.143  -1.190  1.00  0.00           O  
HETATM   29  C18 UNL     1       7.147  -0.698   0.207  1.00  0.00           C  
HETATM   30  O12 UNL     1       7.994  -0.878   1.303  1.00  0.00           O  
HETATM   31  C19 UNL     1       5.783  -0.357   0.675  1.00  0.00           C  
HETATM   32  O13 UNL     1       5.756   1.037   0.917  1.00  0.00           O  
HETATM   33  C20 UNL     1       2.062   1.058  -0.485  1.00  0.00           C  
HETATM   34  O14 UNL     1       3.044   1.554  -1.365  1.00  0.00           O  
HETATM   35  C21 UNL     1       0.828   1.709  -0.449  1.00  0.00           C  
HETATM   36  O15 UNL     1      -1.455   3.170  -0.216  1.00  0.00           O  
HETATM   37  C22 UNL     1      -2.463   3.969  -0.362  1.00  0.00           C  
HETATM   38  C23 UNL     1      -2.321   5.216  -0.978  1.00  0.00           C  
HETATM   39  C24 UNL     1      -3.402   6.036  -1.117  1.00  0.00           C  
HETATM   40  O16 UNL     1      -3.213   7.266  -1.735  1.00  0.00           O  
HETATM   41  C25 UNL     1      -4.634   5.623  -0.645  1.00  0.00           C  
HETATM   42  C26 UNL     1      -4.788   4.395  -0.036  1.00  0.00           C  
HETATM   43  O17 UNL     1      -6.016   3.961   0.445  1.00  0.00           O  
HETATM   44  C27 UNL     1      -3.687   3.545   0.113  1.00  0.00           C  
HETATM   45  H1  UNL     1      -3.035  -0.584  -0.487  1.00  0.00           H  
HETATM   46  H2  UNL     1      -5.010  -2.209  -0.724  1.00  0.00           H  
HETATM   47  H3  UNL     1      -6.971  -0.818  -0.347  1.00  0.00           H  
HETATM   48  H4  UNL     1      -7.262  -2.562  -0.074  1.00  0.00           H  
HETATM   49  H5  UNL     1      -6.744  -0.685   2.061  1.00  0.00           H  
HETATM   50  H6  UNL     1      -5.143  -2.660   2.296  1.00  0.00           H  
HETATM   51  H7  UNL     1      -5.847  -4.748   1.758  1.00  0.00           H  
HETATM   52  H8  UNL     1      -3.298  -3.862   0.113  1.00  0.00           H  
HETATM   53  H9  UNL     1      -1.993  -4.036   2.159  1.00  0.00           H  
HETATM   54  H10 UNL     1      -2.168  -1.951   2.034  1.00  0.00           H  
HETATM   55  H11 UNL     1      -1.740  -2.590  -0.731  1.00  0.00           H  
HETATM   56  H12 UNL     1      -0.684  -0.144   1.865  1.00  0.00           H  
HETATM   57  H13 UNL     1       1.477  -1.289   1.765  1.00  0.00           H  
HETATM   58  H14 UNL     1       4.679   0.197  -1.093  1.00  0.00           H  
HETATM   59  H15 UNL     1       6.220  -0.725  -2.104  1.00  0.00           H  
HETATM   60  H16 UNL     1       5.357  -2.630  -3.484  1.00  0.00           H  
HETATM   61  H17 UNL     1       7.129  -2.642  -3.387  1.00  0.00           H  
HETATM   62  H18 UNL     1       7.019  -4.381  -2.039  1.00  0.00           H  
HETATM   63  H19 UNL     1       6.887  -2.797   0.046  1.00  0.00           H  
HETATM   64  H20 UNL     1       8.943  -2.733  -0.551  1.00  0.00           H  
HETATM   65  H21 UNL     1       7.518   0.126  -0.463  1.00  0.00           H  
HETATM   66  H22 UNL     1       8.753  -0.233   1.291  1.00  0.00           H  
HETATM   67  H23 UNL     1       5.578  -0.833   1.655  1.00  0.00           H  
HETATM   68  H24 UNL     1       5.974   1.547   0.101  1.00  0.00           H  
HETATM   69  H25 UNL     1       2.865   2.345  -1.945  1.00  0.00           H  
HETATM   70  H26 UNL     1       0.670   2.562  -1.092  1.00  0.00           H  
HETATM   71  H27 UNL     1      -1.325   5.461  -1.317  1.00  0.00           H  
HETATM   72  H28 UNL     1      -2.968   8.091  -1.200  1.00  0.00           H  
HETATM   73  H29 UNL     1      -5.464   6.293  -0.771  1.00  0.00           H  
HETATM   74  H30 UNL     1      -6.849   4.496   0.382  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   44
CONECT    3    4   16   16
CONECT    4    5
CONECT    5    6   14   45
CONECT    6    7
CONECT    7    8   10   46
CONECT    8    9   47   48
CONECT    9   49
CONECT   10   11   12   50
CONECT   11   51
CONECT   12   13   14   52
CONECT   13   53
CONECT   14   15   54
CONECT   15   55
CONECT   16   17   36
CONECT   17   18   18   35
CONECT   18   19   56
CONECT   19   20   20   57
CONECT   20   21   33
CONECT   21   22
CONECT   22   23   31   58
CONECT   23   24
CONECT   24   25   27   59
CONECT   25   26   60   61
CONECT   26   62
CONECT   27   28   29   63
CONECT   28   64
CONECT   29   30   31   65
CONECT   30   66
CONECT   31   32   67
CONECT   32   68
CONECT   33   34   35   35
CONECT   34   69
CONECT   35   70
CONECT   36   37
CONECT   37   38   38   44
CONECT   38   39   71
CONECT   39   40   41   41
CONECT   40   72
CONECT   41   42   73
CONECT   42   43   44   44
CONECT   43   74
END

HMDB0304730
     RDKit          3D
Quercetin 7,4'-O-diglucoside
 74 78  0  0  0  0  0  0  0  0999 V2000
   -4.9091    1.8968    1.1585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8167    2.3207    0.7134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6662    1.5253    0.8239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8084    0.2775    1.4282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2417   -0.8253    0.5932 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6425   -0.7898    0.7481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2769   -1.9207    0.3060 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7604   -1.6765    0.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2448   -1.3804    1.6041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9158   -3.0351    1.2989 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6033   -4.2082    0.9756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4550   -3.3062    1.0771 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9645   -4.1707    2.0679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5900   -2.0674    0.9901 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4564   -2.3778    0.1902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4938    1.9664    0.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2020    1.2935    0.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0877    0.2102    1.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2871   -0.4427    1.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3476   -0.0312    0.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5074   -0.7208    0.3268 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6815   -0.6049   -0.3436 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8996   -1.8106   -1.0326 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1093   -1.7531   -1.7054 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2110   -2.7994   -2.7904 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0946   -4.0792   -2.2680 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1854   -1.9589   -0.6422 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4352   -2.1433   -1.1898 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472   -0.6981    0.2071 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9937   -0.8781    1.3032 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7827   -0.3566    0.6753 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7563    1.0374    0.9174 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0624    1.0583   -0.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0442    1.5543   -1.3654 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8276    1.7087   -0.4489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4555    3.1702   -0.2156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4635    3.9689   -0.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3215    5.2156   -0.9775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4024    6.0358   -1.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2133    7.2661   -1.7353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6345    5.6227   -0.6450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7877    4.3954   -0.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0165    3.9611    0.4447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6874    3.5452    0.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0348   -0.5842   -0.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0095   -2.2090   -0.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9711   -0.8178   -0.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2616   -2.5616   -0.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7438   -0.6852    2.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1430   -2.6603    2.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8473   -4.7481    1.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2979   -3.8618    0.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9931   -4.0356    2.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1684   -1.9510    2.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7401   -2.5900   -0.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6836   -0.1440    1.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4766   -1.2890    1.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6791    0.1969   -1.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2202   -0.7254   -2.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3573   -2.6302   -3.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1289   -2.6424   -3.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0193   -4.3809   -2.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8870   -2.7971    0.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9433   -2.7330   -0.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5184    0.1255   -0.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7529   -0.2326    1.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5785   -0.8330    1.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9737    1.5468    0.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8649    2.3455   -1.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6698    2.5617   -1.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3250    5.4607   -1.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9682    8.0910   -1.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4642    6.2928   -0.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8491    4.4963    0.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
  3 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 20 33  1  0
 33 34  1  0
 33 35  2  0
 16 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 39 41  2  0
 41 42  1  0
 42 43  1  0
 42 44  2  0
 44  2  1  0
 14  5  1  0
 35 17  1  0
 44 37  1  0
 31 22  1  0
  5 45  1  6
  7 46  1  6
  8 47  1  0
  8 48  1  0
  9 49  1  0
 10 50  1  1
 11 51  1  0
 12 52  1  6
 13 53  1  0
 14 54  1  1
 15 55  1  0
 18 56  1  0
 19 57  1  0
 22 58  1  6
 24 59  1  6
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 25 61  1  0
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 27 63  1  1
 28 64  1  0
 29 65  1  6
 30 66  1  0
 31 67  1  1
 32 68  1  0
 34 69  1  0
 35 70  1  0
 38 71  1  0
 40 72  1  0
 41 73  1  0
 43 74  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Quercetin 3,4'-di-O-beta-D-glucopyranoside	ChEBI
Quercetin 3,4'-diglucoside	ChEBI
Quercetin 3,4'-O-diglucoside	ChEBI
Quercetin 3,4'-di-O-b-D-glucopyranoside	Generator
Quercetin 3,4'-di-O-β-D-glucopyranoside	Generator
Quercetin 3,4'-di-O-b-D-glucoside	Generator
Quercetin 3,4'-di-O-β-D-glucoside	Generator
Quercetin 3,4'-di-O-glucopyranoside	MeSH
Quercetin-34'-diglucoside	ChEMBL

Chemical Formula

C₂₇H₃₀O₁₇

Average Molecular Weight

626.5169

Monoisotopic Molecular Weight

626.148299534

IUPAC Name

5,7-dihydroxy-2-(3-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

Traditional Name

5,7-dihydroxy-2-(3-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one

CAS Registry Number

Not Available

SMILES

OC[C@H]1O[C@@H](OC2=C(O)C=C(C=C2)C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C27H30O17/c28-6-14-17(33)20(36)22(38)26(42-14)41-12-2-1-8(3-10(12)31)24-25(19(35)16-11(32)4-9(30)5-13(16)40-24)44-27-23(39)21(37)18(34)15(7-29)43-27/h1-5,14-15,17-18,20-23,26-34,36-39H,6-7H2/t14-,15-,17-,18-,20+,21+,22-,23-,26-,27+/m1/s1

InChI Key

RPVIQWDFJPYNJM-DEFKTLOSSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Biflavonoids and polyflavonoids

Direct Parent

Biflavonoids and polyflavonoids

Alternative Parents

Substituents

B-type proanthocyanidin
Bi- and polyflavonoid skeleton
Proanthocyanidin
Epigallocatechin
Catechin
3'-hydroxyflavonoid
Flavan-3-ol
Hydroxyflavonoid
3-hydroxyflavonoid
7-hydroxyflavonoid
5-hydroxyflavonoid
4'-hydroxyflavonoid
Flavan
Chromane
1-benzopyran
Benzopyran
Benzenetriol
Pyrogallol derivative
Catechol
Phenol
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Secondary alcohol
Polyol
Organoheterocyclic compound
Oxacycle
Ether
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

polyphenol (CHEBI:75664 )
proanthocyanidin (CHEBI:75664 )
biflavonoid (CHEBI:75664 )
hydroxyflavan (CHEBI:75664 )

Ontology

Not Available

Milk and milk product

Unfermented milk

Milk (Cow) (FooDB: FOOD00618)

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	-0.8	ALOGPS
logP	-2.4	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	6.37	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	285.75 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	141.42 m³·mol⁻¹	ChemAxon
Polarizability	59.14 Å³	ChemAxon
Number of Rings	5	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]+	233.019	32859911
AllCCS	[M+H-H2O]+	231.896	32859911
AllCCS	[M+Na]+	234.303	32859911
AllCCS	[M+NH4]+	234.022	32859911
AllCCS	[M-H]-	229.552	32859911
AllCCS	[M+Na-2H]-	231.785	32859911
AllCCS	[M+HCOO]-	234.374	32859911
DeepCCS	[M+H]+	234.601	30932474
DeepCCS	[M-H]-	232.722	30932474
DeepCCS	[M-2H]-	266.643	30932474
DeepCCS	[M+Na]+	240.473	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 7,4'-O-diglucoside 10V, Positive-QTOF	splash10-05mk-0001903000-ac35d5912d68c7350c52	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 7,4'-O-diglucoside 20V, Positive-QTOF	splash10-0udj-0108900000-f35e43087c1d144b1c24	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 7,4'-O-diglucoside 40V, Positive-QTOF	splash10-0udi-1429400000-df88c1684b02dc7ad686	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 7,4'-O-diglucoside 10V, Negative-QTOF	splash10-01t9-1303839000-c1b49aacc64b1e17ee50	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 7,4'-O-diglucoside 20V, Negative-QTOF	splash10-03dj-1222911000-6cc49a17317c9dcafccb	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 7,4'-O-diglucoside 40V, Negative-QTOF	splash10-0gxy-4669400000-b6d4393ba171c897e18d	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 7,4'-O-diglucoside 10V, Positive-QTOF	splash10-014i-0000902000-eabf540302c6d2302496	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 7,4'-O-diglucoside 20V, Positive-QTOF	splash10-0190-0000909000-0960e18ac87c6fb19ef1	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 7,4'-O-diglucoside 40V, Positive-QTOF	splash10-014i-0000900000-ab6c9730050acb7a41bb	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 7,4'-O-diglucoside 10V, Negative-QTOF	splash10-004i-0000009000-1f8d504a98f308016336	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 7,4'-O-diglucoside 20V, Negative-QTOF	splash10-01t9-0000509000-7a7b4a5307be90e787c3	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 7,4'-O-diglucoside 40V, Negative-QTOF	splash10-03di-0010901000-0932e0adffbfb336f643	2021-10-22	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

FDB097346

KNApSAcK ID

C00005436

Chemspider ID

4478806

KEGG Compound ID

Not Available

BioCyc ID

CPD-14753

BiGG ID

Not Available

Wikipedia Link

Quercetin_3,4%27-diglucoside

METLIN ID

Not Available

PubChem Compound

5320835

PDB ID

Not Available

ChEBI ID

131498

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1699101

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Quercetin 7,4'-O-diglucoside (HMDB0304730)

MOL for HMDB0304730 (Quercetin 7,4'-O-diglucoside)

3D MOL for HMDB0304730 (Quercetin 7,4'-O-diglucoside)

3D SDF for HMDB0304730 (Quercetin 7,4'-O-diglucoside)

3D-SDF for HMDB0304730 (Quercetin 7,4'-O-diglucoside)

PDB for HMDB0304730 (Quercetin 7,4'-O-diglucoside)

3D PDB for HMDB0304730 (Quercetin 7,4'-O-diglucoside)

SMILES for HMDB0304730 (Quercetin 7,4'-O-diglucoside)

INCHI for HMDB0304730 (Quercetin 7,4'-O-diglucoside)

Structure for HMDB0304730 (Quercetin 7,4'-O-diglucoside)

3D Structure for HMDB0304730 (Quercetin 7,4'-O-diglucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra