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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 23:42:46 UTC

Update Date

2021-09-23 23:42:46 UTC

HMDB ID

HMDB0303155

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Luteolin 7-O-beta-rutinoside

Description

2-(3,4-dihydroxyphenyl)-5-hydroxy-7-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Based on a literature review a significant number of articles have been published on 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one.

Structure

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


  Mrv0541 02241220422D          

 42 46  0  0  0  0            999 V2000
   -4.4319    2.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1464    1.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4319    0.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7175    0.9632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7175    1.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0030    2.2007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0030    0.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2886    0.9632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2886    1.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5741    2.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8596    3.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5741    3.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8596    1.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1451    2.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1451    3.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0030   -0.2743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4319   -0.2743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8596    4.2633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1464    0.9632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5693    3.4382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0611    2.9762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8850    3.0174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.3328    2.3245    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9566    1.5903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1326    1.5490    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6849    2.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1568    2.3658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4043    0.8974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2613    3.7516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8609    2.2007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7539    5.0558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4527    5.4942    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.1819    5.1082    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.2122    4.2838    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.5133    3.8454    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.7842    4.2314    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.0853    3.7929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5436    3.0209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9413    3.8978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8807    5.5467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4225    6.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7564    0.8148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  2 19  1  0  0  0  0
  2 30  1  0  0  0  0
 19  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3 17  1  0  0  0  0
  4  7  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 12 10  2  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 11 18  1  0  0  0  0
 15 20  1  0  0  0  0
 21 26  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 29  1  1  0  0  0
 23 24  1  0  0  0  0
 23 27  1  6  0  0  0
 24 25  1  0  0  0  0
 24 28  1  1  0  0  0
 25 26  1  0  0  0  0
 29 37  1  0  0  0  0
 26 30  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  1  0  0  0
 35 38  1  6  0  0  0
 34 39  1  6  0  0  0
 33 40  1  1  0  0  0
 32 41  1  6  0  0  0
 25 42  1  6  0  0  0
M  END

HMDB0303155
     RDKit          3D
Luteolin 7-O-beta-rutinoside
 72 76  0  0  0  0  0  0  0  0999 V2000
   -5.1013    1.9907    3.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4940    0.9945    2.3107 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6175   -0.0789    2.4122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4473   -0.7273    1.1498 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0084   -1.9998    1.4167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7023   -2.1817    1.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3264   -2.0837   -0.3672 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8960   -2.2191   -0.3624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4620   -1.9036   -1.6997 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9299   -1.7767   -1.5864 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4897   -0.6131   -0.9987 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.3602   -0.4601 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2987    1.5075    0.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4957    2.4683    0.6585 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6687    1.6285    0.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3251    2.7119    0.6900 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6714    3.6424    1.2047 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7081    2.7284    0.6506 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4681    1.7258    0.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9241    1.7516    0.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5873    0.7374   -0.6241 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9722    0.7182   -0.7381 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6958    1.7182   -0.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0971    1.7104   -0.2917 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0475    2.7342    0.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8250    3.7330    1.0524 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6549    2.7575    0.6095 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7764    0.7251   -0.4116 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4771    0.6415   -0.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8611   -0.4686   -0.9710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9133   -3.0482   -2.5403 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7516   -2.5948   -3.5472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6937   -4.0606   -1.6986 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9824   -4.5540   -0.6385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8929   -3.2582   -1.1478 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5770   -2.8636   -2.2988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7171   -0.7172    0.3961 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6744   -1.5331   -0.7012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0863    0.6976   -0.0460 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7245    0.9703   -1.3425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4111    1.6411    0.9449 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1490    2.8513    0.9905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2920    2.6741    3.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9935    2.6115    3.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7755    1.4544    4.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5457    0.6851    2.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6236   -0.1843    0.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2808   -3.1465    1.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1038   -1.3877    1.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6262   -1.1380   -0.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9201   -0.9272   -1.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2082    3.5835    1.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0539   -0.0828   -1.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4430   -0.0928   -1.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5478    0.9801   -0.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3927    4.4811    1.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2056    3.5881    1.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4789   -1.2680   -1.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0842   -3.5825   -3.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8142   -3.3140   -4.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0201   -4.8653   -2.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1148   -4.9390   -0.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5173   -3.9363   -0.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1853   -3.5508   -2.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5314   -1.1229    1.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3795    1.8250    0.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0
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 41  2  1  0
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 30 11  1  0
 29 15  1  0
 27 20  1  0
  1 43  1  0
  1 44  1  0
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  2 46  1  1
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  6 48  1  0
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  7 50  1  6
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 30 60  1  0
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 34 64  1  0
 35 65  1  1
 36 66  1  0
 37 67  1  1
 38 68  1  0
 39 69  1  6
 40 70  1  0
 41 71  1  6
 42 72  1  0
M  END


  Mrv0541 02241220422D          

 42 46  0  0  0  0            999 V2000
   -4.4319    2.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1464    1.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4319    0.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7175    0.9632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7175    1.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0030    2.2007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0030    0.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2886    0.9632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2886    1.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5741    2.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8596    3.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5741    3.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8596    1.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1451    2.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1451    3.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0030   -0.2743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5693    3.4382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0611    2.9762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8850    3.0174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.3328    2.3245    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9566    1.5903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1326    1.5490    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6849    2.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1568    2.3658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4043    0.8974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2613    3.7516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8609    2.2007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7539    5.0558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4527    5.4942    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.1819    5.1082    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.2122    4.2838    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.5133    3.8454    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.7842    4.2314    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.0853    3.7929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5436    3.0209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9413    3.8978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8807    5.5467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4225    6.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7564    0.8148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  2 19  1  0  0  0  0
  2 30  1  0  0  0  0
 19  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3 17  1  0  0  0  0
  4  7  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 12 10  2  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 11 18  1  0  0  0  0
 15 20  1  0  0  0  0
 21 26  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 29  1  1  0  0  0
 23 24  1  0  0  0  0
 23 27  1  6  0  0  0
 24 25  1  0  0  0  0
 24 28  1  1  0  0  0
 25 26  1  0  0  0  0
 29 37  1  0  0  0  0
 26 30  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  1  0  0  0
 35 38  1  6  0  0  0
 34 39  1  6  0  0  0
 33 40  1  1  0  0  0
 32 41  1  6  0  0  0
 25 42  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0303155

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@@H]1O[C@@H](OC[C@H]2OC(OC3=CC4=C(C(O)=C3)C(=O)C=C(O4)C3=CC(O)=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H30O15/c1-9-20(32)22(34)24(36)26(39-9)38-8-18-21(33)23(35)25(37)27(42-18)40-11-5-14(30)19-15(31)7-16(41-17(19)6-11)10-2-3-12(28)13(29)4-10/h2-7,9,18,20-30,32-37H,8H2,1H3/t9-,18+,20-,21+,22+,23-,24+,25+,26+,27?/m0/s1

> <INCHI_KEY>
MGYBYJXAXUBTQF-GXJBOBLZSA-N

> <FORMULA>
C27H30O15

> <MOLECULAR_WEIGHT>
594.5181

> <EXACT_MASS>
594.15847029

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
56.48121498290764

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.01

> <JCHEM_LOGP>
-0.5888699603333335

> <ALOGPS_LOGS>
-2.46

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.920053504727981

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.297345352840987

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648685994297134

> <JCHEM_POLAR_SURFACE_AREA>
245.28999999999994

> <JCHEM_REFRACTIVITY>
137.90879999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.07e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0303155
     RDKit          3D
Luteolin 7-O-beta-rutinoside
 72 76  0  0  0  0  0  0  0  0999 V2000
   -5.1013    1.9907    3.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4940    0.9945    2.3107 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6175   -0.0789    2.4122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4473   -0.7273    1.1498 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0084   -1.9998    1.4167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7023   -2.1817    1.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3264   -2.0837   -0.3672 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8960   -2.2191   -0.3624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4620   -1.9036   -1.6997 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9299   -1.7767   -1.5864 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4897   -0.6131   -0.9987 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.3602   -0.4601 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2987    1.5075    0.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4957    2.4683    0.6585 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6687    1.6285    0.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3251    2.7119    0.6900 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6714    3.6424    1.2047 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7081    2.7284    0.6506 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4681    1.7258    0.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9241    1.7516    0.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5873    0.7374   -0.6241 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9722    0.7182   -0.7381 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6958    1.7182   -0.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0971    1.7104   -0.2917 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0475    2.7342    0.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8250    3.7330    1.0524 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6549    2.7575    0.6095 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7764    0.7251   -0.4116 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4771    0.6415   -0.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8611   -0.4686   -0.9710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9133   -3.0482   -2.5403 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7516   -2.5948   -3.5472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6937   -4.0606   -1.6986 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9824   -4.5540   -0.6385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8929   -3.2582   -1.1478 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5770   -2.8636   -2.2988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7171   -0.7172    0.3961 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6744   -1.5331   -0.7012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0863    0.6976   -0.0460 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7245    0.9703   -1.3425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4111    1.6411    0.9449 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1490    2.8513    0.9905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2920    2.6741    3.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9935    2.6115    3.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7755    1.4544    4.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5457    0.6851    2.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6236   -0.1843    0.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2808   -3.1465    1.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1038   -1.3877    1.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6262   -1.1380   -0.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9201   -0.9272   -1.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3589    0.3151   -0.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5558    3.3030    1.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2082    3.5835    1.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0539   -0.0828   -1.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4430   -0.0928   -1.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5478    0.9801   -0.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3927    4.4811    1.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2056    3.5881    1.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4789   -1.2680   -1.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0842   -3.5825   -3.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8142   -3.3140   -4.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0201   -4.8653   -2.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1148   -4.9390   -0.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5173   -3.9363   -0.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1853   -3.5508   -2.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5314   -1.1229    1.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5243   -2.0288   -0.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1800    0.8003    0.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9898    0.2071   -1.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3795    1.8250    0.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0848    2.5953    0.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  2  0
 19 28  1  0
 28 29  1  0
 29 30  2  0
  9 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
  4 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41  2  1  0
 35  7  1  0
 30 11  1  0
 29 15  1  0
 27 20  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  1
  4 47  1  6
  6 48  1  0
  6 49  1  0
  7 50  1  6
  9 51  1  0
 12 52  1  0
 14 53  1  0
 18 54  1  0
 21 55  1  0
 22 56  1  0
 24 57  1  0
 26 58  1  0
 27 59  1  0
 30 60  1  0
 31 61  1  6
 32 62  1  0
 33 63  1  6
 34 64  1  0
 35 65  1  1
 36 66  1  0
 37 67  1  1
 38 68  1  0
 39 69  1  6
 40 70  1  0
 41 71  1  6
 42 72  1  0
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                                  
HETATM    1  C   UNK     0      -8.273   4.108   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.607   3.338   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.273   1.028   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.939   1.798   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.939   3.338   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -5.606   4.108   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -5.606   1.028   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.272   1.798   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.272   3.338   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.938   4.108   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.605   6.418   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.938   5.648   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.605   3.338   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.271   4.108   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.271   5.648   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -5.606  -0.512   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -8.273  -0.512   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -1.605   7.958   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -9.607   1.798   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.063   6.418   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0     -13.181   5.556   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0     -14.719   5.632   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -15.555   4.339   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -14.852   2.969   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -13.314   2.891   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -12.478   4.185   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0     -17.093   4.416   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0     -15.688   1.675   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0     -15.421   7.003   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0     -10.940   4.108   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0     -18.207   9.437   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0     -19.512  10.256   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -20.873   9.535   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -20.929   7.996   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -19.625   7.178   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -18.264   7.899   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0     -16.959   7.080   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0     -19.681   5.639   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0     -22.290   7.276   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0     -22.177  10.354   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0     -19.455  11.795   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0     -12.612   1.521   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1   19   30                                                  
CONECT    3   19    4   17                                                  
CONECT    4    3    7    5                                                  
CONECT    5    1    4    6                                                  
CONECT    6    5    9                                                       
CONECT    7    4    8   16                                                  
CONECT    8    7    9                                                       
CONECT    9    6    8   10                                                  
CONECT   10    9   12   13                                                  
CONECT   11   12   15   18                                                  
CONECT   12   10   11                                                       
CONECT   13   10   14                                                       
CONECT   14   13   15                                                       
CONECT   15   11   14   20                                                  
CONECT   16    7                                                            
CONECT   17    3                                                            
CONECT   18   11                                                            
CONECT   19    2    3                                                       
CONECT   20   15                                                            
CONECT   21   26   22                                                       
CONECT   22   21   23   29                                                  
CONECT   23   22   24   27                                                  
CONECT   24   23   25   28                                                  
CONECT   25   24   26   42                                                  
CONECT   26   21   25   30                                                  
CONECT   27   23                                                            
CONECT   28   24                                                            
CONECT   29   22   37                                                       
CONECT   30    2   26                                                       
CONECT   31   32   36                                                       
CONECT   32   31   33   41                                                  
CONECT   33   32   34   40                                                  
CONECT   34   33   35   39                                                  
CONECT   35   34   36   38                                                  
CONECT   36   35   31   37                                                  
CONECT   37   29   36                                                       
CONECT   38   35                                                            
CONECT   39   34                                                            
CONECT   40   33                                                            
CONECT   41   32                                                            
CONECT   42   25                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   92    0
END

COMPND    HMDB0303155
HETATM    1  C1  UNL     1      -5.101   1.991   3.396  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.494   0.995   2.311  1.00  0.00           C  
HETATM    3  O1  UNL     1      -4.618  -0.079   2.412  1.00  0.00           O  
HETATM    4  C3  UNL     1      -4.447  -0.727   1.150  1.00  0.00           C  
HETATM    5  O2  UNL     1      -4.008  -2.000   1.417  1.00  0.00           O  
HETATM    6  C4  UNL     1      -2.702  -2.182   1.075  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.326  -2.084  -0.367  1.00  0.00           C  
HETATM    8  O3  UNL     1      -0.896  -2.219  -0.362  1.00  0.00           O  
HETATM    9  C6  UNL     1      -0.462  -1.904  -1.700  1.00  0.00           C  
HETATM   10  O4  UNL     1       0.930  -1.777  -1.586  1.00  0.00           O  
HETATM   11  C7  UNL     1       1.490  -0.613  -0.999  1.00  0.00           C  
HETATM   12  C8  UNL     1       0.715   0.360  -0.460  1.00  0.00           C  
HETATM   13  C9  UNL     1       1.299   1.508   0.124  1.00  0.00           C  
HETATM   14  O5  UNL     1       0.496   2.468   0.659  1.00  0.00           O  
HETATM   15  C10 UNL     1       2.669   1.628   0.139  1.00  0.00           C  
HETATM   16  C11 UNL     1       3.325   2.712   0.690  1.00  0.00           C  
HETATM   17  O6  UNL     1       2.671   3.642   1.205  1.00  0.00           O  
HETATM   18  C12 UNL     1       4.708   2.728   0.651  1.00  0.00           C  
HETATM   19  C13 UNL     1       5.468   1.726   0.092  1.00  0.00           C  
HETATM   20  C14 UNL     1       6.924   1.752   0.045  1.00  0.00           C  
HETATM   21  C15 UNL     1       7.587   0.737  -0.624  1.00  0.00           C  
HETATM   22  C16 UNL     1       8.972   0.718  -0.738  1.00  0.00           C  
HETATM   23  C17 UNL     1       9.696   1.718  -0.179  1.00  0.00           C  
HETATM   24  O7  UNL     1      11.097   1.710  -0.292  1.00  0.00           O  
HETATM   25  C18 UNL     1       9.048   2.734   0.494  1.00  0.00           C  
HETATM   26  O8  UNL     1       9.825   3.733   1.052  1.00  0.00           O  
HETATM   27  C19 UNL     1       7.655   2.758   0.609  1.00  0.00           C  
HETATM   28  O9  UNL     1       4.776   0.725  -0.412  1.00  0.00           O  
HETATM   29  C20 UNL     1       3.477   0.642  -0.409  1.00  0.00           C  
HETATM   30  C21 UNL     1       2.861  -0.469  -0.971  1.00  0.00           C  
HETATM   31  C22 UNL     1      -0.913  -3.048  -2.540  1.00  0.00           C  
HETATM   32  O10 UNL     1      -1.752  -2.595  -3.547  1.00  0.00           O  
HETATM   33  C23 UNL     1      -1.694  -4.061  -1.699  1.00  0.00           C  
HETATM   34  O11 UNL     1      -0.982  -4.554  -0.638  1.00  0.00           O  
HETATM   35  C24 UNL     1      -2.893  -3.258  -1.148  1.00  0.00           C  
HETATM   36  O12 UNL     1      -3.577  -2.864  -2.299  1.00  0.00           O  
HETATM   37  C25 UNL     1      -5.717  -0.717   0.396  1.00  0.00           C  
HETATM   38  O13 UNL     1      -5.674  -1.533  -0.701  1.00  0.00           O  
HETATM   39  C26 UNL     1      -6.086   0.698  -0.046  1.00  0.00           C  
HETATM   40  O14 UNL     1      -5.725   0.970  -1.343  1.00  0.00           O  
HETATM   41  C27 UNL     1      -5.411   1.641   0.945  1.00  0.00           C  
HETATM   42  O15 UNL     1      -6.149   2.851   0.991  1.00  0.00           O  
HETATM   43  H1  UNL     1      -4.292   2.674   3.024  1.00  0.00           H  
HETATM   44  H2  UNL     1      -5.993   2.612   3.612  1.00  0.00           H  
HETATM   45  H3  UNL     1      -4.776   1.454   4.298  1.00  0.00           H  
HETATM   46  H4  UNL     1      -6.546   0.685   2.458  1.00  0.00           H  
HETATM   47  H5  UNL     1      -3.624  -0.184   0.615  1.00  0.00           H  
HETATM   48  H6  UNL     1      -2.281  -3.146   1.454  1.00  0.00           H  
HETATM   49  H7  UNL     1      -2.104  -1.388   1.658  1.00  0.00           H  
HETATM   50  H8  UNL     1      -2.626  -1.138  -0.801  1.00  0.00           H  
HETATM   51  H9  UNL     1      -0.920  -0.927  -1.874  1.00  0.00           H  
HETATM   52  H10 UNL     1      -0.359   0.315  -0.439  1.00  0.00           H  
HETATM   53  H11 UNL     1       0.556   3.303   1.102  1.00  0.00           H  
HETATM   54  H12 UNL     1       5.208   3.583   1.091  1.00  0.00           H  
HETATM   55  H13 UNL     1       7.054  -0.083  -1.083  1.00  0.00           H  
HETATM   56  H14 UNL     1       9.443  -0.093  -1.275  1.00  0.00           H  
HETATM   57  H15 UNL     1      11.548   0.980  -0.799  1.00  0.00           H  
HETATM   58  H16 UNL     1       9.393   4.481   1.558  1.00  0.00           H  
HETATM   59  H17 UNL     1       7.206   3.588   1.153  1.00  0.00           H  
HETATM   60  H18 UNL     1       3.479  -1.268  -1.407  1.00  0.00           H  
HETATM   61  H19 UNL     1      -0.084  -3.583  -3.052  1.00  0.00           H  
HETATM   62  H20 UNL     1      -1.814  -3.314  -4.231  1.00  0.00           H  
HETATM   63  H21 UNL     1      -2.020  -4.865  -2.355  1.00  0.00           H  
HETATM   64  H22 UNL     1      -0.115  -4.939  -0.896  1.00  0.00           H  
HETATM   65  H23 UNL     1      -3.517  -3.936  -0.561  1.00  0.00           H  
HETATM   66  H24 UNL     1      -4.185  -3.551  -2.629  1.00  0.00           H  
HETATM   67  H25 UNL     1      -6.531  -1.123   1.065  1.00  0.00           H  
HETATM   68  H26 UNL     1      -6.524  -2.029  -0.869  1.00  0.00           H  
HETATM   69  H27 UNL     1      -7.180   0.800   0.100  1.00  0.00           H  
HETATM   70  H28 UNL     1      -5.990   0.207  -1.928  1.00  0.00           H  
HETATM   71  H29 UNL     1      -4.380   1.825   0.615  1.00  0.00           H  
HETATM   72  H30 UNL     1      -7.085   2.595   0.707  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3   41   46
CONECT    3    4
CONECT    4    5   37   47
CONECT    5    6
CONECT    6    7   48   49
CONECT    7    8   35   50
CONECT    8    9
CONECT    9   10   31   51
CONECT   10   11
CONECT   11   12   12   30
CONECT   12   13   52
CONECT   13   14   15   15
CONECT   14   53
CONECT   15   16   29
CONECT   16   17   17   18
CONECT   18   19   19   54
CONECT   19   20   28
CONECT   20   21   21   27
CONECT   21   22   55
CONECT   22   23   23   56
CONECT   23   24   25
CONECT   24   57
CONECT   25   26   27   27
CONECT   26   58
CONECT   27   59
CONECT   28   29
CONECT   29   30   30
CONECT   30   60
CONECT   31   32   33   61
CONECT   32   62
CONECT   33   34   35   63
CONECT   34   64
CONECT   35   36   65
CONECT   36   66
CONECT   37   38   39   67
CONECT   38   68
CONECT   39   40   41   69
CONECT   40   70
CONECT   41   42   71
CONECT   42   72
END

HMDB0303155
     RDKit          3D
Luteolin 7-O-beta-rutinoside
 72 76  0  0  0  0  0  0  0  0999 V2000
   -5.1013    1.9907    3.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4940    0.9945    2.3107 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6175   -0.0789    2.4122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4473   -0.7273    1.1498 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0084   -1.9998    1.4167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7023   -2.1817    1.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3264   -2.0837   -0.3672 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8960   -2.2191   -0.3624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4620   -1.9036   -1.6997 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9299   -1.7767   -1.5864 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4897   -0.6131   -0.9987 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.3602   -0.4601 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2987    1.5075    0.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4957    2.4683    0.6585 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6687    1.6285    0.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3251    2.7119    0.6900 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6714    3.6424    1.2047 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7081    2.7284    0.6506 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4681    1.7258    0.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9241    1.7516    0.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5873    0.7374   -0.6241 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9722    0.7182   -0.7381 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6958    1.7182   -0.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0971    1.7104   -0.2917 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0475    2.7342    0.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8250    3.7330    1.0524 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6549    2.7575    0.6095 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7764    0.7251   -0.4116 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4771    0.6415   -0.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8611   -0.4686   -0.9710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9133   -3.0482   -2.5403 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7516   -2.5948   -3.5472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6937   -4.0606   -1.6986 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9824   -4.5540   -0.6385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8929   -3.2582   -1.1478 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5770   -2.8636   -2.2988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7171   -0.7172    0.3961 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6744   -1.5331   -0.7012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0863    0.6976   -0.0460 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7245    0.9703   -1.3425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4111    1.6411    0.9449 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1490    2.8513    0.9905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2920    2.6741    3.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9935    2.6115    3.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7755    1.4544    4.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5457    0.6851    2.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6236   -0.1843    0.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2808   -3.1465    1.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1038   -1.3877    1.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6262   -1.1380   -0.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9201   -0.9272   -1.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3589    0.3151   -0.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5558    3.3030    1.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2082    3.5835    1.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0539   -0.0828   -1.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4430   -0.0928   -1.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5478    0.9801   -0.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3927    4.4811    1.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2056    3.5881    1.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4789   -1.2680   -1.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0842   -3.5825   -3.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8142   -3.3140   -4.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0201   -4.8653   -2.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1148   -4.9390   -0.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5173   -3.9363   -0.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1853   -3.5508   -2.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5314   -1.1229    1.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5243   -2.0288   -0.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1800    0.8003    0.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9898    0.2071   -1.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3795    1.8250    0.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0848    2.5953    0.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  2  0
 19 28  1  0
 28 29  1  0
 29 30  2  0
  9 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
  4 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41  2  1  0
 35  7  1  0
 30 11  1  0
 29 15  1  0
 27 20  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  1
  4 47  1  6
  6 48  1  0
  6 49  1  0
  7 50  1  6
  9 51  1  0
 12 52  1  0
 14 53  1  0
 18 54  1  0
 21 55  1  0
 22 56  1  0
 24 57  1  0
 26 58  1  0
 27 59  1  0
 30 60  1  0
 31 61  1  6
 32 62  1  0
 33 63  1  6
 34 64  1  0
 35 65  1  1
 36 66  1  0
 37 67  1  1
 38 68  1  0
 39 69  1  6
 40 70  1  0
 41 71  1  6
 42 72  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Luteolin 7-O-b-rutinoside	Generator
Luteolin 7-O-β-rutinoside	Generator

Chemical Formula

C₂₇H₃₀O₁₅

Average Molecular Weight

594.5181

Monoisotopic Molecular Weight

594.15847029

IUPAC Name

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

Traditional Name

2-(3,4-dihydroxyphenyl)-5-hydroxy-7-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}chromen-4-one

CAS Registry Number

Not Available

SMILES

C[C@@H]1O[C@@H](OC[C@H]2OC(OC3=CC4=C(C(O)=C3)C(=O)C=C(O4)C3=CC(O)=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C27H30O15/c1-9-20(32)22(34)24(36)26(39-9)38-8-18-21(33)23(35)25(37)27(42-18)40-11-5-14(30)19-15(31)7-16(41-17(19)6-11)10-2-3-12(28)13(29)4-10/h2-7,9,18,20-30,32-37H,8H2,1H3/t9-,18+,20-,21+,22+,23-,24+,25+,26+,27?/m0/s1

InChI Key

MGYBYJXAXUBTQF-GXJBOBLZSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glycosides

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Carrot (FooDB: FOOD00245)
Wild carrot (FooDB: FOOD00072)

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	0.01	ALOGPS
logP	-0.59	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	8.3	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	245.29 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	137.91 m³·mol⁻¹	ChemAxon
Polarizability	56.48 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]+	230.165	32859911
AllCCS	[M+H-H2O]+	228.904	32859911
AllCCS	[M+Na]+	231.616	32859911
AllCCS	[M+NH4]+	231.297	32859911
AllCCS	[M-H]-	224.375	32859911
AllCCS	[M+Na-2H]-	226.574	32859911
AllCCS	[M+HCOO]-	229.128	32859911
DeepCCS	[M+H]+	229.301	30932474
DeepCCS	[M-H]-	227.368	30932474
DeepCCS	[M-2H]-	261.049	30932474
DeepCCS	[M+Na]+	235.113	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 - Luteolin 7-O-beta-rutinoside 10V, Positive-QTOF	splash10-002s-0190160000-c72223082018af85f2dd	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteolin 7-O-beta-rutinoside 20V, Positive-QTOF	splash10-00kr-0190100000-1e6011f914ca85be7315	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteolin 7-O-beta-rutinoside 40V, Positive-QTOF	splash10-00kr-0490000000-5a88c3802b9223a21eb8	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteolin 7-O-beta-rutinoside 10V, Negative-QTOF	splash10-000l-3491280000-8a5f26e99593554cf1be	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteolin 7-O-beta-rutinoside 20V, Negative-QTOF	splash10-000i-2490010000-eafa1a44623169e4ab41	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteolin 7-O-beta-rutinoside 40V, Negative-QTOF	splash10-000i-2290000000-b9e8ef77b2de9a4712cf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteolin 7-O-beta-rutinoside 10V, Positive-QTOF	splash10-000j-0090040000-a54c3c3887f86153c273	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteolin 7-O-beta-rutinoside 20V, Positive-QTOF	splash10-000b-0090910000-3b2001accbf27fc7e1d2	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteolin 7-O-beta-rutinoside 40V, Positive-QTOF	splash10-000i-0090000000-ad6070afb384abda8f3b	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteolin 7-O-beta-rutinoside 10V, Negative-QTOF	splash10-0006-0000190000-ee0dffbc486ea35cdc73	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteolin 7-O-beta-rutinoside 20V, Negative-QTOF	splash10-0007-0050790000-78f3ad64dc2e73c42762	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteolin 7-O-beta-rutinoside 40V, Negative-QTOF	splash10-000i-0090010000-cc88c56ede36cc635a13	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB007998

KNApSAcK ID

Not Available

Chemspider ID

59696458

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12315425

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 Luteolin 7-O-beta-rutinoside (HMDB0303155)

MOL for HMDB0303155 (Luteolin 7-O-beta-rutinoside)

3D MOL for HMDB0303155 (Luteolin 7-O-beta-rutinoside)

3D SDF for HMDB0303155 (Luteolin 7-O-beta-rutinoside)

3D-SDF for HMDB0303155 (Luteolin 7-O-beta-rutinoside)

PDB for HMDB0303155 (Luteolin 7-O-beta-rutinoside)

3D PDB for HMDB0303155 (Luteolin 7-O-beta-rutinoside)

SMILES for HMDB0303155 (Luteolin 7-O-beta-rutinoside)

INCHI for HMDB0303155 (Luteolin 7-O-beta-rutinoside)

Structure for HMDB0303155 (Luteolin 7-O-beta-rutinoside)

3D Structure for HMDB0303155 (Luteolin 7-O-beta-rutinoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra