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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 03:58:08 UTC

Update Date

2021-09-23 03:58:08 UTC

HMDB ID

HMDB0301956

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Luteolin 7-glucoside 3'-glucuronide

Description

Luteolin 7-glucoside 3'-glucuronide is a member of the class of compounds known as flavonoid o-glucuronides. Flavonoid o-glucuronides are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid. Thus, luteolin 7-glucoside 3'-glucuronide is considered to be a flavonoid lipid molecule. Luteolin 7-glucoside 3'-glucuronide is slightly soluble (in water) and a moderately acidic compound (based on its pKa). Luteolin 7-glucoside 3'-glucuronide can be found in lemon balm, which makes luteolin 7-glucoside 3'-glucuronide a potential biomarker for the consumption of this food product.

Structure

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


  Mrv1533007141517452D          

 54 58  0  0  1  0            999 V2000
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  8  1  1  0  0  0  0
  8  3  2  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  2  1  0  0  0  0
 11  4  1  0  0  0  0
 12  6  1  0  0  0  0
 13  6  2  0  0  0  0
 13  8  1  0  0  0  0
 14  3  1  0  0  0  0
 14 10  2  0  0  0  0
 15  5  2  0  0  0  0
 16  7  1  0  0  0  0
 17 11  2  0  0  0  0
 17 12  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 18  1  0  0  0  0
 21 20  1  0  0  0  0
 22 19  1  0  0  0  0
 23 20  1  0  0  0  0
 24 21  1  0  0  0  0
 25 24  1  0  0  0  0
 26 22  1  0  0  0  0
 27 23  1  0  0  0  0
 28  7  1  0  0  0  0
 29 10  1  0  0  0  0
 30 11  1  0  0  0  0
 31 12  2  0  0  0  0
 18 32  1  6  0  0  0
 19 33  1  6  0  0  0
 20 34  1  6  0  0  0
 21 35  1  1  0  0  0
 36 22  1  0  0  0  0
 37 23  1  0  0  0  0
 38 25  2  0  0  0  0
 39 25  1  0  0  0  0
 40  9  1  0  0  0  0
 26 40  1  1  0  0  0
 41 13  1  0  0  0  0
 41 15  1  0  0  0  0
 42 14  1  0  0  0  0
 27 42  1  6  0  0  0
 43 16  1  0  0  0  0
 43 26  1  0  0  0  0
 44 24  1  0  0  0  0
 44 27  1  0  0  0  0
 45 16  1  0  0  0  0
 18 46  1  1  0  0  0
 19 47  1  6  0  0  0
 20 48  1  1  0  0  0
 21 49  1  6  0  0  0
 50 22  1  0  0  0  0
 51 23  1  0  0  0  0
 52 24  1  0  0  0  0
 26 53  1  6  0  0  0
 27 54  1  1  0  0  0
M  END

HMDB0301956
     RDKit          3D
Luteolin 7-glucoside 3'-glucuronide
 72 76  0  0  0  0  0  0  0  0999 V2000
    5.2295    2.2452    4.0717 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1040    1.3279    4.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5239    1.1855    5.5671 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6234    0.4882    3.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1047    0.7527    1.9401 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0780   -0.4270    1.1708 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9771   -0.0218   -0.1507 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7865    0.1230   -0.8202 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5457   -0.0631   -0.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3502    0.0809   -0.9030 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0438   -0.1189   -0.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8750   -0.5380    1.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3935   -0.7192    1.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5338   -1.1014    2.7640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4993   -0.4659    0.8014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7708   -0.6273    1.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9475   -1.0480    2.6247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8333   -0.3581    0.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6866    0.0621   -0.8068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7086    0.3490   -1.6756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0806    0.2621   -1.4066 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6529   -0.5498   -2.3783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9385   -0.8800   -1.9905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4536   -1.8952   -3.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4164   -1.2588   -4.2394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7934    0.3411   -1.9760 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.4655    0.5597   -0.7776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0106    1.5710   -2.3033 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7249    1.7319   -3.6436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7078    1.6507   -1.5383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8463    2.4673   -2.2681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3977    0.2055   -1.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2717   -0.0486   -0.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0635    0.1024   -0.9688 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133    0.4390   -2.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6403    0.6398   -2.8837 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8015    0.4836   -2.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0198    0.6784   -2.7936 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3026   -1.2615    1.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9383   -2.3860    2.1128 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4479   -0.6066    2.0558 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2410   -0.0106    1.0454 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1085    0.4728    3.0404 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7186    0.2168    4.2505 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8750    1.3402    6.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3163   -0.5758    3.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1488   -0.9302    1.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4576   -0.3393    0.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7243   -0.7433    1.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9037   -1.1518    2.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8294   -0.4805    0.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3368   -0.1391   -0.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9088   -1.3070   -0.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6897   -2.7141   -3.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4503   -2.2775   -2.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9219   -1.6923   -4.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5896    0.2258   -2.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0967    1.2956   -0.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6122    2.4745   -1.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0789    1.1239   -4.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8572    2.1322   -0.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0780    2.7774   -1.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2031    0.5294   -2.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4928    0.5565   -2.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6757    0.9156   -3.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1180    0.9329   -3.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6129   -1.6589    0.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2073   -3.2353    1.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1219   -1.3371    2.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0585   -0.5224    0.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4911    1.4815    2.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5793   -0.7320    4.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  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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 30 31  1  0
 19 32  1  0
 32 33  2  0
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 35 36  1  0
 36 37  2  0
 37 38  1  0
  6 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 43  4  1  0
 37  8  1  0
 34 11  1  0
 33 15  1  0
 30 21  1  0
  3 45  1  0
  4 46  1  0
  6 47  1  1
  9 48  1  0
 12 49  1  0
 17 50  1  0
 18 51  1  0
 21 52  1  1
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 24 54  1  0
 24 55  1  0
 25 56  1  0
 26 57  1  6
 27 58  1  0
 28 59  1  1
 29 60  1  0
 30 61  1  0
 31 62  1  0
 32 63  1  0
 35 64  1  0
 36 65  1  0
 38 66  1  0
 39 67  1  0
 40 68  1  0
 41 69  1  1
 42 70  1  0
 43 71  1  6
 44 72  1  0
M  END


  Mrv1533007141517452D          

 54 58  0  0  1  0            999 V2000
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.8592    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7158    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  8  1  1  0  0  0  0
  8  3  2  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  2  1  0  0  0  0
 11  4  1  0  0  0  0
 12  6  1  0  0  0  0
 13  6  2  0  0  0  0
 13  8  1  0  0  0  0
 14  3  1  0  0  0  0
 14 10  2  0  0  0  0
 15  5  2  0  0  0  0
 16  7  1  0  0  0  0
 17 11  2  0  0  0  0
 17 12  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 18  1  0  0  0  0
 21 20  1  0  0  0  0
 22 19  1  0  0  0  0
 23 20  1  0  0  0  0
 24 21  1  0  0  0  0
 25 24  1  0  0  0  0
 26 22  1  0  0  0  0
 27 23  1  0  0  0  0
 28  7  1  0  0  0  0
 29 10  1  0  0  0  0
 30 11  1  0  0  0  0
 31 12  2  0  0  0  0
 18 32  1  6  0  0  0
 19 33  1  6  0  0  0
 20 34  1  6  0  0  0
 21 35  1  1  0  0  0
 36 22  1  0  0  0  0
 37 23  1  0  0  0  0
 38 25  2  0  0  0  0
 39 25  1  0  0  0  0
 40  9  1  0  0  0  0
 26 40  1  1  0  0  0
 41 13  1  0  0  0  0
 41 15  1  0  0  0  0
 42 14  1  0  0  0  0
 27 42  1  6  0  0  0
 43 16  1  0  0  0  0
 43 26  1  0  0  0  0
 44 24  1  0  0  0  0
 44 27  1  0  0  0  0
 45 16  1  0  0  0  0
 18 46  1  1  0  0  0
 19 47  1  6  0  0  0
 20 48  1  1  0  0  0
 21 49  1  6  0  0  0
 50 22  1  0  0  0  0
 51 23  1  0  0  0  0
 52 24  1  0  0  0  0
 26 53  1  6  0  0  0
 27 54  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0301956

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]C1(CO)O[C@@]([H])(OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC(O[C@]3([H])OC([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)C3([H])O)=C(O)C=C2)C([H])(O)[C@@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C27H28O17/c28-7-16-18(32)19(33)22(36)26(43-16)40-9-4-11(30)17-12(31)6-13(41-15(17)5-9)8-1-2-10(29)14(3-8)42-27-23(37)20(34)21(35)24(44-27)25(38)39/h1-6,16,18-24,26-30,32-37H,7H2,(H,38,39)/t16?,18-,19+,20+,21+,22?,23?,24?,26-,27-/m1/s1

> <INCHI_KEY>
XSWBHFPDOTXBBV-ZXJFBCABSA-N

> <FORMULA>
C27H28O17

> <MOLECULAR_WEIGHT>
624.504

> <EXACT_MASS>
624.132649442

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
58.470377500638854

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4S,6S)-3,4,5-trihydroxy-6-[2-hydroxy-5-(5-hydroxy-4-oxo-7-{[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-2-yl)phenoxy]oxane-2-carboxylic acid

> <ALOGPS_LOGP>
-0.31

> <JCHEM_LOGP>
-1.8127378366666664

> <ALOGPS_LOGS>
-2.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.306247367342964

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.960362446178097

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686827977168856

> <JCHEM_POLAR_SURFACE_AREA>
282.59

> <JCHEM_REFRACTIVITY>
139.051

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.00e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4S,6S)-3,4,5-trihydroxy-6-[2-hydroxy-5-(5-hydroxy-4-oxo-7-{[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-2-yl)phenoxy]oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0301956
     RDKit          3D
Luteolin 7-glucoside 3'-glucuronide
 72 76  0  0  0  0  0  0  0  0999 V2000
    5.2295    2.2452    4.0717 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1040    1.3279    4.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5239    1.1855    5.5671 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6234    0.4882    3.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1047    0.7527    1.9401 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0780   -0.4270    1.1708 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9771   -0.0218   -0.1507 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7865    0.1230   -0.8202 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5457   -0.0631   -0.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3502    0.0809   -0.9030 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0438   -0.1189   -0.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8750   -0.5380    1.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3935   -0.7192    1.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5338   -1.1014    2.7640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4993   -0.4659    0.8014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7708   -0.6273    1.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9475   -1.0480    2.6247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8333   -0.3581    0.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6866    0.0621   -0.8068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7086    0.3490   -1.6756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0806    0.2621   -1.4066 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6529   -0.5498   -2.3783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9385   -0.8800   -1.9905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4536   -1.8952   -3.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4164   -1.2588   -4.2394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7934    0.3411   -1.9760 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.4655    0.5597   -0.7776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0106    1.5710   -2.3033 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7249    1.7319   -3.6436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7078    1.6507   -1.5383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8463    2.4673   -2.2681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3977    0.2055   -1.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2717   -0.0486   -0.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0635    0.1024   -0.9688 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133    0.4390   -2.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6403    0.6398   -2.8837 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8015    0.4836   -2.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0198    0.6784   -2.7936 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3026   -1.2615    1.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9383   -2.3860    2.1128 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4479   -0.6066    2.0558 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2410   -0.0106    1.0454 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1085    0.4728    3.0404 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7186    0.2168    4.2505 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8750    1.3402    6.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3163   -0.5758    3.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1488   -0.9302    1.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4576   -0.3393    0.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7243   -0.7433    1.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9037   -1.1518    2.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8294   -0.4805    0.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3368   -0.1391   -0.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9088   -1.3070   -0.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6897   -2.7141   -3.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4503   -2.2775   -2.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9219   -1.6923   -4.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5896    0.2258   -2.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0967    1.2956   -0.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6122    2.4745   -1.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0789    1.1239   -4.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8572    2.1322   -0.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0780    2.7774   -1.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2031    0.5294   -2.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4928    0.5565   -2.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6757    0.9156   -3.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1180    0.9329   -3.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6129   -1.6589    0.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2073   -3.2353    1.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1219   -1.3371    2.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0585   -0.5224    0.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4911    1.4815    2.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5793   -0.7320    4.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
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 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
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 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
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 28 30  1  0
 30 31  1  0
 19 32  1  0
 32 33  2  0
 33 34  1  0
 10 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
  6 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 43  4  1  0
 37  8  1  0
 34 11  1  0
 33 15  1  0
 30 21  1  0
  3 45  1  0
  4 46  1  0
  6 47  1  1
  9 48  1  0
 12 49  1  0
 17 50  1  0
 18 51  1  0
 21 52  1  1
 23 53  1  0
 24 54  1  0
 24 55  1  0
 25 56  1  0
 26 57  1  6
 27 58  1  0
 28 59  1  1
 29 60  1  0
 30 61  1  0
 31 62  1  0
 32 63  1  0
 35 64  1  0
 36 65  1  0
 38 66  1  0
 39 67  1  0
 40 68  1  0
 41 69  1  1
 42 70  1  0
 43 71  1  6
 44 72  1  0
M  END

HEADER    PROTEIN                                 14-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-JUL-15         0                                  
HETATM    1  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.670   3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.670   2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      16.004   4.620   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      13.337   6.160   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      16.004   1.540   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       9.336   3.850   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      10.669   6.160   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      13.337  -0.000   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      12.003   2.310   0.000  0.00  0.00           O+0
HETATM   45  H   UNK     0      -2.667   3.080   0.000  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.001   0.770   0.000  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.334   0.770   0.000  0.00  0.00           H+0
HETATM   48  H   UNK     0      14.670   5.390   0.000  0.00  0.00           H+0
HETATM   49  H   UNK     0      12.003   5.390   0.000  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.667  -1.540   0.000  0.00  0.00           H+0
HETATM   51  H   UNK     0      14.670   0.770   0.000  0.00  0.00           H+0
HETATM   52  H   UNK     0      13.337   3.080   0.000  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.000  -1.540   0.000  0.00  0.00           H+0
HETATM   54  H   UNK     0      12.003   0.770   0.000  0.00  0.00           H+0
CONECT    1    2    8                                                       
CONECT    2    1   10                                                       
CONECT    3    8   14                                                       
CONECT    4    9   11                                                       
CONECT    5    9   15                                                       
CONECT    6   12   13                                                       
CONECT    7   16   28                                                       
CONECT    8    1    3   13                                                  
CONECT    9    4    5   40                                                  
CONECT   10    2   14   29                                                  
CONECT   11    4   17   30                                                  
CONECT   12    6   17   31                                                  
CONECT   13    6    8   41                                                  
CONECT   14    3   10   42                                                  
CONECT   15    5   17   41                                                  
CONECT   16    7   18   43   45                                             
CONECT   17   11   12   15                                                  
CONECT   18   16   19   32   46                                             
CONECT   19   18   22   33   47                                             
CONECT   20   21   23   34   48                                             
CONECT   21   20   24   35   49                                             
CONECT   22   19   26   36   50                                             
CONECT   23   20   27   37   51                                             
CONECT   24   21   25   44   52                                             
CONECT   25   24   38   39                                                  
CONECT   26   22   40   43   53                                             
CONECT   27   23   42   44   54                                             
CONECT   28    7                                                            
CONECT   29   10                                                            
CONECT   30   11                                                            
CONECT   31   12                                                            
CONECT   32   18                                                            
CONECT   33   19                                                            
CONECT   34   20                                                            
CONECT   35   21                                                            
CONECT   36   22                                                            
CONECT   37   23                                                            
CONECT   38   25                                                            
CONECT   39   25                                                            
CONECT   40    9   26                                                       
CONECT   41   13   15                                                       
CONECT   42   14   27                                                       
CONECT   43   16   26                                                       
CONECT   44   24   27                                                       
CONECT   45   16                                                            
CONECT   46   18                                                            
CONECT   47   19                                                            
CONECT   48   20                                                            
CONECT   49   21                                                            
CONECT   50   22                                                            
CONECT   51   23                                                            
CONECT   52   24                                                            
CONECT   53   26                                                            
CONECT   54   27                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  116    0
END

COMPND    HMDB0301956
HETATM    1  O1  UNL     1       5.229   2.245   4.072  1.00  0.00           O  
HETATM    2  C1  UNL     1       6.104   1.328   4.271  1.00  0.00           C  
HETATM    3  O2  UNL     1       6.524   1.186   5.567  1.00  0.00           O  
HETATM    4  C2  UNL     1       6.623   0.488   3.207  1.00  0.00           C  
HETATM    5  O3  UNL     1       6.105   0.753   1.940  1.00  0.00           O  
HETATM    6  C3  UNL     1       6.078  -0.427   1.171  1.00  0.00           C  
HETATM    7  O4  UNL     1       5.977  -0.022  -0.151  1.00  0.00           O  
HETATM    8  C4  UNL     1       4.786   0.123  -0.820  1.00  0.00           C  
HETATM    9  C5  UNL     1       3.546  -0.063  -0.242  1.00  0.00           C  
HETATM   10  C6  UNL     1       2.350   0.081  -0.903  1.00  0.00           C  
HETATM   11  C7  UNL     1       1.044  -0.119  -0.286  1.00  0.00           C  
HETATM   12  C8  UNL     1       0.875  -0.538   1.010  1.00  0.00           C  
HETATM   13  C9  UNL     1      -0.393  -0.719   1.579  1.00  0.00           C  
HETATM   14  O5  UNL     1      -0.534  -1.101   2.764  1.00  0.00           O  
HETATM   15  C10 UNL     1      -1.499  -0.466   0.801  1.00  0.00           C  
HETATM   16  C11 UNL     1      -2.771  -0.627   1.319  1.00  0.00           C  
HETATM   17  O6  UNL     1      -2.947  -1.048   2.625  1.00  0.00           O  
HETATM   18  C12 UNL     1      -3.833  -0.358   0.497  1.00  0.00           C  
HETATM   19  C13 UNL     1      -3.687   0.062  -0.807  1.00  0.00           C  
HETATM   20  O7  UNL     1      -4.709   0.349  -1.676  1.00  0.00           O  
HETATM   21  C14 UNL     1      -6.081   0.262  -1.407  1.00  0.00           C  
HETATM   22  O8  UNL     1      -6.653  -0.550  -2.378  1.00  0.00           O  
HETATM   23  C15 UNL     1      -7.939  -0.880  -1.990  1.00  0.00           C  
HETATM   24  C16 UNL     1      -8.454  -1.895  -3.008  1.00  0.00           C  
HETATM   25  O9  UNL     1      -8.416  -1.259  -4.239  1.00  0.00           O  
HETATM   26  C17 UNL     1      -8.793   0.341  -1.976  1.00  0.00           C  
HETATM   27  O10 UNL     1      -9.465   0.560  -0.778  1.00  0.00           O  
HETATM   28  C18 UNL     1      -8.011   1.571  -2.303  1.00  0.00           C  
HETATM   29  O11 UNL     1      -7.725   1.732  -3.644  1.00  0.00           O  
HETATM   30  C19 UNL     1      -6.708   1.651  -1.538  1.00  0.00           C  
HETATM   31  O12 UNL     1      -5.846   2.467  -2.268  1.00  0.00           O  
HETATM   32  C20 UNL     1      -2.398   0.206  -1.268  1.00  0.00           C  
HETATM   33  C21 UNL     1      -1.272  -0.049  -0.494  1.00  0.00           C  
HETATM   34  O13 UNL     1      -0.063   0.102  -0.969  1.00  0.00           O  
HETATM   35  C22 UNL     1       2.413   0.439  -2.247  1.00  0.00           C  
HETATM   36  C23 UNL     1       3.640   0.640  -2.884  1.00  0.00           C  
HETATM   37  C24 UNL     1       4.801   0.484  -2.180  1.00  0.00           C  
HETATM   38  O14 UNL     1       6.020   0.678  -2.794  1.00  0.00           O  
HETATM   39  C25 UNL     1       7.303  -1.261   1.375  1.00  0.00           C  
HETATM   40  O15 UNL     1       6.938  -2.386   2.113  1.00  0.00           O  
HETATM   41  C26 UNL     1       8.448  -0.607   2.056  1.00  0.00           C  
HETATM   42  O16 UNL     1       9.241  -0.011   1.045  1.00  0.00           O  
HETATM   43  C27 UNL     1       8.109   0.473   3.040  1.00  0.00           C  
HETATM   44  O17 UNL     1       8.719   0.217   4.250  1.00  0.00           O  
HETATM   45  H1  UNL     1       5.875   1.340   6.352  1.00  0.00           H  
HETATM   46  H2  UNL     1       6.316  -0.576   3.422  1.00  0.00           H  
HETATM   47  H3  UNL     1       5.149  -0.930   1.490  1.00  0.00           H  
HETATM   48  H4  UNL     1       3.458  -0.339   0.812  1.00  0.00           H  
HETATM   49  H5  UNL     1       1.724  -0.743   1.640  1.00  0.00           H  
HETATM   50  H6  UNL     1      -3.904  -1.152   2.970  1.00  0.00           H  
HETATM   51  H7  UNL     1      -4.829  -0.480   0.889  1.00  0.00           H  
HETATM   52  H8  UNL     1      -6.337  -0.139  -0.422  1.00  0.00           H  
HETATM   53  H9  UNL     1      -7.909  -1.307  -0.977  1.00  0.00           H  
HETATM   54  H10 UNL     1      -7.690  -2.714  -3.010  1.00  0.00           H  
HETATM   55  H11 UNL     1      -9.450  -2.277  -2.752  1.00  0.00           H  
HETATM   56  H12 UNL     1      -8.922  -1.692  -4.950  1.00  0.00           H  
HETATM   57  H13 UNL     1      -9.590   0.226  -2.767  1.00  0.00           H  
HETATM   58  H14 UNL     1      -9.097   1.296  -0.256  1.00  0.00           H  
HETATM   59  H15 UNL     1      -8.612   2.474  -2.000  1.00  0.00           H  
HETATM   60  H16 UNL     1      -7.079   1.124  -4.026  1.00  0.00           H  
HETATM   61  H17 UNL     1      -6.857   2.132  -0.551  1.00  0.00           H  
HETATM   62  H18 UNL     1      -5.078   2.777  -1.749  1.00  0.00           H  
HETATM   63  H19 UNL     1      -2.203   0.529  -2.283  1.00  0.00           H  
HETATM   64  H20 UNL     1       1.493   0.557  -2.791  1.00  0.00           H  
HETATM   65  H21 UNL     1       3.676   0.916  -3.929  1.00  0.00           H  
HETATM   66  H22 UNL     1       6.118   0.933  -3.757  1.00  0.00           H  
HETATM   67  H23 UNL     1       7.613  -1.659   0.370  1.00  0.00           H  
HETATM   68  H24 UNL     1       7.207  -3.235   1.721  1.00  0.00           H  
HETATM   69  H25 UNL     1       9.122  -1.337   2.546  1.00  0.00           H  
HETATM   70  H26 UNL     1      10.058  -0.522   0.853  1.00  0.00           H  
HETATM   71  H27 UNL     1       8.491   1.481   2.708  1.00  0.00           H  
HETATM   72  H28 UNL     1       8.579  -0.732   4.556  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   45
CONECT    4    5   43   46
CONECT    5    6
CONECT    6    7   39   47
CONECT    7    8
CONECT    8    9    9   37
CONECT    9   10   48
CONECT   10   11   35   35
CONECT   11   12   12   34
CONECT   12   13   49
CONECT   13   14   14   15
CONECT   15   16   16   33
CONECT   16   17   18
CONECT   17   50
CONECT   18   19   19   51
CONECT   19   20   32
CONECT   20   21
CONECT   21   22   30   52
CONECT   22   23
CONECT   23   24   26   53
CONECT   24   25   54   55
CONECT   25   56
CONECT   26   27   28   57
CONECT   27   58
CONECT   28   29   30   59
CONECT   29   60
CONECT   30   31   61
CONECT   31   62
CONECT   32   33   33   63
CONECT   33   34
CONECT   35   36   64
CONECT   36   37   37   65
CONECT   37   38
CONECT   38   66
CONECT   39   40   41   67
CONECT   40   68
CONECT   41   42   43   69
CONECT   42   70
CONECT   43   44   71
CONECT   44   72
END

HMDB0301956
     RDKit          3D
Luteolin 7-glucoside 3'-glucuronide
 72 76  0  0  0  0  0  0  0  0999 V2000
    5.2295    2.2452    4.0717 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1040    1.3279    4.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5239    1.1855    5.5671 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6234    0.4882    3.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1047    0.7527    1.9401 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0780   -0.4270    1.1708 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9771   -0.0218   -0.1507 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7865    0.1230   -0.8202 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5457   -0.0631   -0.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3502    0.0809   -0.9030 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0438   -0.1189   -0.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8750   -0.5380    1.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3935   -0.7192    1.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5338   -1.1014    2.7640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4993   -0.4659    0.8014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7708   -0.6273    1.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9475   -1.0480    2.6247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8333   -0.3581    0.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6866    0.0621   -0.8068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7086    0.3490   -1.6756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0806    0.2621   -1.4066 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6529   -0.5498   -2.3783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9385   -0.8800   -1.9905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4536   -1.8952   -3.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4164   -1.2588   -4.2394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7934    0.3411   -1.9760 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.4655    0.5597   -0.7776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0106    1.5710   -2.3033 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7249    1.7319   -3.6436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7078    1.6507   -1.5383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8463    2.4673   -2.2681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3977    0.2055   -1.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2717   -0.0486   -0.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0635    0.1024   -0.9688 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133    0.4390   -2.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6403    0.6398   -2.8837 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8015    0.4836   -2.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0198    0.6784   -2.7936 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3026   -1.2615    1.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9383   -2.3860    2.1128 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4479   -0.6066    2.0558 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2410   -0.0106    1.0454 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1085    0.4728    3.0404 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7186    0.2168    4.2505 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8750    1.3402    6.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3163   -0.5758    3.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1488   -0.9302    1.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4576   -0.3393    0.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7243   -0.7433    1.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9037   -1.1518    2.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8294   -0.4805    0.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3368   -0.1391   -0.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9088   -1.3070   -0.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6897   -2.7141   -3.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4503   -2.2775   -2.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9219   -1.6923   -4.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5896    0.2258   -2.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0967    1.2956   -0.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6122    2.4745   -1.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0789    1.1239   -4.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8572    2.1322   -0.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0780    2.7774   -1.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2031    0.5294   -2.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4928    0.5565   -2.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6757    0.9156   -3.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1180    0.9329   -3.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6129   -1.6589    0.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2073   -3.2353    1.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1219   -1.3371    2.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0585   -0.5224    0.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4911    1.4815    2.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5793   -0.7320    4.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 19 32  1  0
 32 33  2  0
 33 34  1  0
 10 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
  6 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 43  4  1  0
 37  8  1  0
 34 11  1  0
 33 15  1  0
 30 21  1  0
  3 45  1  0
  4 46  1  0
  6 47  1  1
  9 48  1  0
 12 49  1  0
 17 50  1  0
 18 51  1  0
 21 52  1  1
 23 53  1  0
 24 54  1  0
 24 55  1  0
 25 56  1  0
 26 57  1  6
 27 58  1  0
 28 59  1  1
 29 60  1  0
 30 61  1  0
 31 62  1  0
 32 63  1  0
 35 64  1  0
 36 65  1  0
 38 66  1  0
 39 67  1  0
 40 68  1  0
 41 69  1  1
 42 70  1  0
 43 71  1  6
 44 72  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₇H₂₈O₁₇

Average Molecular Weight

624.504

Monoisotopic Molecular Weight

624.132649442

IUPAC Name

(3S,4S,6S)-3,4,5-trihydroxy-6-[2-hydroxy-5-(5-hydroxy-4-oxo-7-{[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-2-yl)phenoxy]oxane-2-carboxylic acid

Traditional Name

(3S,4S,6S)-3,4,5-trihydroxy-6-[2-hydroxy-5-(5-hydroxy-4-oxo-7-{[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-2-yl)phenoxy]oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H]C1(CO)O[C@@]([H])(OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC(O[C@]3([H])OC([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)C3([H])O)=C(O)C=C2)C([H])(O)[C@@]([H])(O)[C@]1([H])O

InChI Identifier

InChI=1S/C27H28O17/c28-7-16-18(32)19(33)22(36)26(43-16)40-9-4-11(30)17-12(31)6-13(41-15(17)5-9)8-1-2-10(29)14(3-8)42-27-23(37)20(34)21(35)24(44-27)25(38)39/h1-6,16,18-24,26-30,32-37H,7H2,(H,38,39)/t16?,18-,19+,20+,21+,22?,23?,24?,26-,27-/m1/s1

InChI Key

XSWBHFPDOTXBBV-ZXJFBCABSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid O-glucuronides

Alternative Parents

Substituents

Flavonoid-3p-o-glucuronide
Flavonoid-7-o-glycoside
Hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
Flavone
Phenolic glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Chromone
O-glycosyl compound
Glycosyl compound
1-benzopyran
Benzopyran
Phenoxy compound
Phenol ether
Beta-hydroxy acid
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Pyranone
Phenol
Monocyclic benzene moiety
Benzenoid
Hydroxy acid
Pyran
Monosaccharide
Oxane
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Organoheterocyclic compound
Acetal
Alcohol
Carbonyl group
Organooxygen compound
Primary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavones and Flavonols (LMPK12110712 )

Ontology

Not Available

Lemon balm (FooDB: FOOD00108)

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	-0.31	ALOGPS
logP	-1.8	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	2.96	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	282.59 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	139.05 m³·mol⁻¹	ChemAxon
Polarizability	58.47 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]+	230.796	32859911
AllCCS	[M+H-H2O]+	229.749	32859911
AllCCS	[M+Na]+	231.987	32859911
AllCCS	[M+NH4]+	231.727	32859911
AllCCS	[M-H]-	228.463	32859911
AllCCS	[M+Na-2H]-	230.689	32859911
AllCCS	[M+HCOO]-	233.27	32859911
DeepCCS	[M+H]+	228.357	30932474
DeepCCS	[M-H]-	226.704	30932474
DeepCCS	[M-2H]-	260.739	30932474
DeepCCS	[M+Na]+	234.514	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Luteolin 7-glucoside 3'-glucuronide,3TMS,isomer #26	C[Si](C)(C)OCC1O[C@@H](OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C(O[C@@H]5OC(C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)C5O)=C4)OC3=C2)C(O)[C@@H](O)[C@@H]1O[Si](C)(C)C	5408.1	Semi standard non polar	33892256
Luteolin 7-glucoside 3'-glucuronide,3TMS,isomer #26	C[Si](C)(C)OCC1O[C@@H](OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C(O[C@@H]5OC(C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)C5O)=C4)OC3=C2)C(O)[C@@H](O)[C@@H]1O[Si](C)(C)C	4971.8	Standard non polar	33892256
Luteolin 7-glucoside 3'-glucuronide,3TMS,isomer #26	C[Si](C)(C)OCC1O[C@@H](OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C(O[C@@H]5OC(C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)C5O)=C4)OC3=C2)C(O)[C@@H](O)[C@@H]1O[Si](C)(C)C	7672.3	Standard polar	33892256
Luteolin 7-glucoside 3'-glucuronide,3TMS,isomer #93	C[Si](C)(C)O[C@@H]1C(O)[C@H](OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C(O[C@@H]5OC(C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C5O)=C4)OC3=C2)OC(CO)[C@H]1O	5359.5	Semi standard non polar	33892256
Luteolin 7-glucoside 3'-glucuronide,3TMS,isomer #93	C[Si](C)(C)O[C@@H]1C(O)[C@H](OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C(O[C@@H]5OC(C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C5O)=C4)OC3=C2)OC(CO)[C@H]1O	4880.4	Standard non polar	33892256
Luteolin 7-glucoside 3'-glucuronide,3TMS,isomer #93	C[Si](C)(C)O[C@@H]1C(O)[C@H](OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C(O[C@@H]5OC(C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C5O)=C4)OC3=C2)OC(CO)[C@H]1O	7514.3	Standard polar	33892256
Luteolin 7-glucoside 3'-glucuronide,3TMS,isomer #96	C[Si](C)(C)OC1[C@H](OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C(O[C@@H]5OC(C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C5O)=C4)OC3=C2)OC(CO)[C@@H](O)[C@@H]1O	5382.0	Semi standard non polar	33892256
Luteolin 7-glucoside 3'-glucuronide,3TMS,isomer #96	C[Si](C)(C)OC1[C@H](OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C(O[C@@H]5OC(C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C5O)=C4)OC3=C2)OC(CO)[C@@H](O)[C@@H]1O	4927.6	Standard non polar	33892256
Luteolin 7-glucoside 3'-glucuronide,3TMS,isomer #96	C[Si](C)(C)OC1[C@H](OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C(O[C@@H]5OC(C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C5O)=C4)OC3=C2)OC(CO)[C@@H](O)[C@@H]1O	7571.8	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteolin 7-glucoside 3'-glucuronide 10V, Positive-QTOF	splash10-06rt-0120903000-0b706e644fed137b0ee0	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteolin 7-glucoside 3'-glucuronide 20V, Positive-QTOF	splash10-000i-0190700000-aebc1c225fb823c79c86	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteolin 7-glucoside 3'-glucuronide 40V, Positive-QTOF	splash10-000i-1390200000-57276965e7c29838aaa3	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteolin 7-glucoside 3'-glucuronide 10V, Negative-QTOF	splash10-022a-2502938000-c7a4685fd169c82a2908	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteolin 7-glucoside 3'-glucuronide 20V, Negative-QTOF	splash10-03fs-1220911000-9921cff45883f70573bf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteolin 7-glucoside 3'-glucuronide 40V, Negative-QTOF	splash10-017v-7385900000-7177811971ae391bc19b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteolin 7-glucoside 3'-glucuronide 10V, Positive-QTOF	splash10-03fr-0000904000-eb28b3194d13ef59cc51	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteolin 7-glucoside 3'-glucuronide 20V, Positive-QTOF	splash10-03di-0000901000-2770e4990ac7eebff5ab	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteolin 7-glucoside 3'-glucuronide 40V, Positive-QTOF	splash10-03di-0000900000-0c115b9e354ac70b358a	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteolin 7-glucoside 3'-glucuronide 10V, Negative-QTOF	splash10-00di-0000009000-9efd44f8572544c92f00	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteolin 7-glucoside 3'-glucuronide 20V, Negative-QTOF	splash10-0229-0000509000-d84e2de30d5d4429ce67	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteolin 7-glucoside 3'-glucuronide 40V, Negative-QTOF	splash10-03di-0000901000-71f9efc200a206cc8b2a	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

FDB001677

KNApSAcK ID

C00013663

Chemspider ID

24843742

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44258136

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-glucoside 3'-glucuronide (HMDB0301956)

MOL for HMDB0301956 (Luteolin 7-glucoside 3'-glucuronide)

3D MOL for HMDB0301956 (Luteolin 7-glucoside 3'-glucuronide)

3D SDF for HMDB0301956 (Luteolin 7-glucoside 3'-glucuronide)

3D-SDF for HMDB0301956 (Luteolin 7-glucoside 3'-glucuronide)

PDB for HMDB0301956 (Luteolin 7-glucoside 3'-glucuronide)

3D PDB for HMDB0301956 (Luteolin 7-glucoside 3'-glucuronide)

SMILES for HMDB0301956 (Luteolin 7-glucoside 3'-glucuronide)

INCHI for HMDB0301956 (Luteolin 7-glucoside 3'-glucuronide)

Structure for HMDB0301956 (Luteolin 7-glucoside 3'-glucuronide)

3D Structure for HMDB0301956 (Luteolin 7-glucoside 3'-glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra