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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:19:38 UTC

Update Date

2022-03-07 02:55:36 UTC

HMDB ID

HMDB0038045

Secondary Accession Numbers

HMDB38045

Metabolite Identification

Common Name

Luteolin 7-[E-feruloyl-(->2)-glucuronyl-(1->2)-glucuronide] 4'-glucuronide

Description

Luteolin 7-[E-feruloyl-(->2)-glucuronyl-(1->2)-glucuronide] 4'-glucuronide belongs to the class of organic compounds known as flavonoid o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone. Based on a literature review very few articles have been published on Luteolin 7-[E-feruloyl-(->2)-glucuronyl-(1->2)-glucuronide] 4'-glucuronide.

Structure

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


  Mrv0541 05061310112D          

 70 76  0  0  0  0            999 V2000
   -3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    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
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    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
   -2.1434   -5.3625    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
   -3.5724   -6.1875    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
    2.1434    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
    6.4302   -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
   -2.8579   -6.6000    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   -3.7125    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
    9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    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
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    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   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  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
    8.5737    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
   -3.5724   -1.2375    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -6.6000    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
    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
    0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    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   -3.7125    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
    7.8592    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  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
   -3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -7.4250    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   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    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
   -2.1434   -1.2375    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
  5  2  2  0  0  0  0
  6  4  2  0  0  0  0
  7  3  2  0  0  0  0
 13  2  1  0  0  0  0
 13  3  1  0  0  0  0
 13  8  2  0  0  0  0
 14  4  1  0  0  0  0
 14  9  2  0  0  0  0
 15 10  2  0  0  0  0
 15 11  1  0  0  0  0
 16  5  1  0  0  0  0
 17  9  1  0  0  0  0
 18 10  1  0  0  0  0
 19 12  1  0  0  0  0
 20  6  1  0  0  0  0
 20 17  2  0  0  0  0
 21 12  2  0  0  0  0
 21 14  1  0  0  0  0
 22  8  1  0  0  0  0
 22 16  2  0  0  0  0
 23 11  2  0  0  0  0
 24  7  1  0  0  0  0
 25 18  2  0  0  0  0
 25 19  1  0  0  0  0
 25 23  1  0  0  0  0
 27 26  1  0  0  0  0
 30 28  1  0  0  0  0
 31 29  1  0  0  0  0
 32 26  1  0  0  0  0
 33 27  1  0  0  0  0
 34 29  1  0  0  0  0
 35 28  1  0  0  0  0
 36 30  1  0  0  0  0
 37 31  1  0  0  0  0
 38 33  1  0  0  0  0
 39 34  1  0  0  0  0
 40 35  1  0  0  0  0
 41 32  1  0  0  0  0
 42 37  1  0  0  0  0
 43 36  1  0  0  0  0
 44 16  1  0  0  0  0
 45 17  1  0  0  0  0
 46 18  1  0  0  0  0
 47 19  2  0  0  0  0
 48 24  2  0  0  0  0
 49 26  1  0  0  0  0
 50 27  1  0  0  0  0
 51 28  1  0  0  0  0
 52 29  1  0  0  0  0
 53 30  1  0  0  0  0
 54 31  1  0  0  0  0
 55 32  1  0  0  0  0
 56 38  2  0  0  0  0
 57 38  1  0  0  0  0
 58 39  2  0  0  0  0
 59 39  1  0  0  0  0
 60 40  2  0  0  0  0
 61 40  1  0  0  0  0
 62  1  1  0  0  0  0
 62 22  1  0  0  0  0
 63 15  1  0  0  0  0
 63 42  1  0  0  0  0
 64 21  1  0  0  0  0
 64 23  1  0  0  0  0
 65 20  1  0  0  0  0
 65 41  1  0  0  0  0
 66 24  1  0  0  0  0
 66 36  1  0  0  0  0
 67 33  1  0  0  0  0
 67 41  1  0  0  0  0
 68 34  1  0  0  0  0
 68 42  1  0  0  0  0
 69 35  1  0  0  0  0
 69 43  1  0  0  0  0
 70 37  1  0  0  0  0
 70 43  1  0  0  0  0
M  END

HMDB0038045
     RDKit          3D
Luteolin 7-[E-feruloyl-(->2)-glucuronyl-(1->2)-glucuronide] 4'-glucuronide
112118  0  0  0  0  0  0  0  0999 V2000
  -12.2400    3.2381   -0.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6718    2.1536    0.6583 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9049    1.0692    1.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5726    0.9141    0.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8165   -0.1738    0.9586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4470   -0.2920    0.4982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6228   -1.2740    0.8014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2439   -1.3364    0.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4694   -2.2552    0.5889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7883   -0.3357   -0.5290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4693   -0.3024   -1.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8730    1.0091   -0.6775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7739    1.4301   -1.2805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7002    1.9409   -0.6121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4789    1.1420   -0.9990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8818   -0.0824   -1.5658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1161   -1.2191   -1.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6290   -2.4712   -1.8280 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1247   -3.6105   -1.7177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3757   -4.8740   -2.0992 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4154   -3.6204   -1.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1609   -4.7723   -1.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6845   -5.8870   -1.4748 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4517   -4.6977   -0.6370 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9178   -3.4389   -0.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2622   -3.2287    0.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1498   -4.2178    0.5239 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4532   -3.9834    0.9750 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8756   -2.6614    1.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1616   -2.4613    1.5912 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8671   -1.2721    1.6811 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5910   -0.6769    2.9345 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0245    0.6548    2.9146 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9188    1.2104    4.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4831    0.5491    5.2443 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3105    2.5143    4.5062 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4077    0.8117    2.3828 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1214    1.6527    3.2667 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1299   -0.5264    2.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4405   -0.4075    1.9939 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3345   -1.4618    1.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8044   -2.7441    1.6215 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0036   -1.6708    0.8795 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3239   -0.3265    1.0269 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6984   -1.9126    0.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1421   -2.3901   -0.4019 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9211   -2.3910   -0.8551 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1738   -1.2390   -0.9589 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3844    1.7699   -1.8819 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8981    2.9706   -1.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2678    2.9919   -0.9803 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0445    1.9964   -0.9318 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8327    4.1841   -0.4704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0844    3.7663   -0.6757 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0486    3.6694    0.6708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4976    3.3945   -1.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3690    4.2605   -0.4595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9068    1.9575   -0.9912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9773    2.1651   -2.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3842    2.6018   -2.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7309    2.8830   -3.8385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3218    2.6988   -1.6603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5470    1.0310   -3.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3394    1.0685   -4.3833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7114   -0.3397   -2.5952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8337   -1.2077   -3.2371 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3752   -1.1612    1.7234 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7132   -1.0149    2.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4638    0.0796    1.7650 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7952    0.1759    2.1852 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5152    3.8841    0.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1206    3.8884   -0.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7866    2.8935   -1.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1630    1.7066    0.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0121    0.4732   -0.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9622   -2.0704    1.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9712   -1.2016   -0.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8060    1.0754    0.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7421    1.9969    0.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0990    0.8330   -0.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6402   -2.4902   -2.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3234   -4.8854   -2.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0814   -5.5629   -0.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8397   -5.2519    0.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
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 70112  1  0
M  END


  Mrv0541 05061310112D          

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M  END
> <DATABASE_ID>
HMDB0038045

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=CC(\C=C\C(=O)OC2C(OC3C(OC4=CC(O)=C5C(=O)C=C(OC5=C4)C4=CC(O)=C(OC5OC(C(O)C(O)C5O)C(O)=O)C=C4)OC(C(O)C3O)C(O)=O)OC(C(O)C2O)C(O)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C43H42O27/c1-62-22-8-13(2-5-16(22)44)3-7-24(48)66-36-30(53)28(51)35(40(60)61)69-43(36)70-37-31(54)29(52)34(39(58)59)68-42(37)63-15-10-18(46)25-19(47)12-21(64-23(25)11-15)14-4-6-20(17(45)9-14)65-41-32(55)26(49)27(50)33(67-41)38(56)57/h2-12,26-37,41-46,49-55H,1H3,(H,56,57)(H,58,59)(H,60,61)/b7-3+

> <INCHI_KEY>
SPAFPIYZLSWKDV-XVNBXDOJSA-N

> <FORMULA>
C43H42O27

> <MOLECULAR_WEIGHT>
990.7774

> <EXACT_MASS>
990.191346138

> <JCHEM_ACCEPTOR_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
92.68597796968373

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-({6-carboxy-2-[(2-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3-hydroxyphenyl}-5-hydroxy-4-oxo-4H-chromen-7-yl)oxy]-4,5-dihydroxyoxan-3-yl}oxy)-3,4-dihydroxy-5-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.51

> <JCHEM_LOGP>
-0.37037027566666697

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.9462836570440776

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.455917356291932

> <JCHEM_PKA_STRONGEST_BASIC>
-5.09300491074207

> <JCHEM_POLAR_SURFACE_AREA>
431.41000000000014

> <JCHEM_REFRACTIVITY>
219.2109000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-({6-carboxy-2-[(2-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3-hydroxyphenyl}-5-hydroxy-4-oxochromen-7-yl)oxy]-4,5-dihydroxyoxan-3-yl}oxy)-3,4-dihydroxy-5-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038045
     RDKit          3D
Luteolin 7-[E-feruloyl-(->2)-glucuronyl-(1->2)-glucuronide] 4'-glucuronide
112118  0  0  0  0  0  0  0  0999 V2000
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   -7.6228   -1.2740    0.8014 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1161   -1.2191   -1.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6290   -2.4712   -1.8280 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1247   -3.6105   -1.7177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3757   -4.8740   -2.0992 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4154   -3.6204   -1.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1609   -4.7723   -1.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6845   -5.8870   -1.4748 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4517   -4.6977   -0.6370 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9178   -3.4389   -0.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2622   -3.2287    0.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1498   -4.2178    0.5239 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4532   -3.9834    0.9750 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1616   -2.4613    1.5912 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4077    0.8117    2.3828 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1214    1.6527    3.2667 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1299   -0.5264    2.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4405   -0.4075    1.9939 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3345   -1.4618    1.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8044   -2.7441    1.6215 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3239   -0.3265    1.0269 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6984   -1.9126    0.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1421   -2.3901   -0.4019 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5470    1.0310   -3.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8337   -1.2077   -3.2371 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.4638    0.0796    1.7650 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7952    0.1759    2.1852 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.9622   -2.0704    1.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9712   -1.2016   -0.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8060    1.0754    0.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7421    1.9969    0.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0990    0.8330   -0.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6402   -2.4902   -2.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3234   -4.8854   -2.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3432    1.2630    2.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2319    2.9996    5.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4619    1.3222    1.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0819    1.5927    3.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
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   14.0327   -0.5043    2.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5682   -1.1660    0.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6075   -3.1436    2.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7212    0.4438    0.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0236   -1.1185    0.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5987   -0.2705   -0.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9559    3.5698   -2.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7789    4.2657    0.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0097    4.8695   -0.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4293    2.8816    1.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6246    3.4598   -2.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6734    3.9467    0.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3628    3.0851   -2.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1794    3.2063   -1.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5044    1.2040   -3.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9616    0.3090   -4.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7304   -0.6917   -2.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.8639   -2.0519    2.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1490   -1.7987    2.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2126   -0.5522    2.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -6.668 -14.630   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.668 -10.010   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      17.338  -2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      17.338  -0.770   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      16.004   0.000   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      16.004   1.540   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      14.671  -2.310   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -8.002 -12.320   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      13.337   0.000   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       0.000  -7.700   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      18.672  -3.080   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      18.672   0.000   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      16.004  -4.620   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      14.671   2.310   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      17.338   2.310   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      -6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      -8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      -5.335 -13.860   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      -1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      14.671  -0.770   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
CONECT    1   62                                                            
CONECT    2    5   13                                                       
CONECT    3    7   13                                                       
CONECT    4    6   14                                                       
CONECT    5    2   16                                                       
CONECT    6    4   20                                                       
CONECT    7    3   24                                                       
CONECT    8   13   22                                                       
CONECT    9   14   17                                                       
CONECT   10   15   18                                                       
CONECT   11   15   23                                                       
CONECT   12   19   21                                                       
CONECT   13    2    3    8                                                  
CONECT   14    4    9   21                                                  
CONECT   15   10   11   63                                                  
CONECT   16    5   22   44                                                  
CONECT   17    9   20   45                                                  
CONECT   18   10   25   46                                                  
CONECT   19   12   25   47                                                  
CONECT   20    6   17   65                                                  
CONECT   21   12   14   64                                                  
CONECT   22    8   16   62                                                  
CONECT   23   11   25   64                                                  
CONECT   24    7   48   66                                                  
CONECT   25   18   19   23                                                  
CONECT   26   27   32   49                                                  
CONECT   27   26   33   50                                                  
CONECT   28   30   35   51                                                  
CONECT   29   31   34   52                                                  
CONECT   30   28   36   53                                                  
CONECT   31   29   37   54                                                  
CONECT   32   26   41   55                                                  
CONECT   33   27   38   67                                                  
CONECT   34   29   39   68                                                  
CONECT   35   28   40   69                                                  
CONECT   36   30   43   66                                                  
CONECT   37   31   42   70                                                  
CONECT   38   33   56   57                                                  
CONECT   39   34   58   59                                                  
CONECT   40   35   60   61                                                  
CONECT   41   32   65   67                                                  
CONECT   42   37   63   68                                                  
CONECT   43   36   69   70                                                  
CONECT   44   16                                                            
CONECT   45   17                                                            
CONECT   46   18                                                            
CONECT   47   19                                                            
CONECT   48   24                                                            
CONECT   49   26                                                            
CONECT   50   27                                                            
CONECT   51   28                                                            
CONECT   52   29                                                            
CONECT   53   30                                                            
CONECT   54   31                                                            
CONECT   55   32                                                            
CONECT   56   38                                                            
CONECT   57   38                                                            
CONECT   58   39                                                            
CONECT   59   39                                                            
CONECT   60   40                                                            
CONECT   61   40                                                            
CONECT   62    1   22                                                       
CONECT   63   15   42                                                       
CONECT   64   21   23                                                       
CONECT   65   20   41                                                       
CONECT   66   24   36                                                       
CONECT   67   33   41                                                       
CONECT   68   34   42                                                       
CONECT   69   35   43                                                       
CONECT   70   37   43                                                       
MASTER        0    0    0    0    0    0    0    0   70    0  152    0
END

COMPND    HMDB0038045
HETATM    1  C1  UNL     1     -12.240   3.238  -0.117  1.00  0.00           C  
HETATM    2  O1  UNL     1     -12.672   2.154   0.658  1.00  0.00           O  
HETATM    3  C2  UNL     1     -11.905   1.069   1.001  1.00  0.00           C  
HETATM    4  C3  UNL     1     -10.573   0.914   0.611  1.00  0.00           C  
HETATM    5  C4  UNL     1      -9.816  -0.174   0.959  1.00  0.00           C  
HETATM    6  C5  UNL     1      -8.447  -0.292   0.498  1.00  0.00           C  
HETATM    7  C6  UNL     1      -7.623  -1.274   0.801  1.00  0.00           C  
HETATM    8  C7  UNL     1      -6.244  -1.336   0.299  1.00  0.00           C  
HETATM    9  O2  UNL     1      -5.469  -2.255   0.589  1.00  0.00           O  
HETATM   10  O3  UNL     1      -5.788  -0.336  -0.529  1.00  0.00           O  
HETATM   11  C8  UNL     1      -4.469  -0.302  -1.086  1.00  0.00           C  
HETATM   12  C9  UNL     1      -3.873   1.009  -0.678  1.00  0.00           C  
HETATM   13  O4  UNL     1      -2.774   1.430  -1.280  1.00  0.00           O  
HETATM   14  C10 UNL     1      -1.700   1.941  -0.612  1.00  0.00           C  
HETATM   15  C11 UNL     1      -0.479   1.142  -0.999  1.00  0.00           C  
HETATM   16  O5  UNL     1      -0.882  -0.082  -1.566  1.00  0.00           O  
HETATM   17  C12 UNL     1      -0.116  -1.219  -1.443  1.00  0.00           C  
HETATM   18  C13 UNL     1      -0.629  -2.471  -1.828  1.00  0.00           C  
HETATM   19  C14 UNL     1       0.125  -3.611  -1.718  1.00  0.00           C  
HETATM   20  O6  UNL     1      -0.376  -4.874  -2.099  1.00  0.00           O  
HETATM   21  C15 UNL     1       1.415  -3.620  -1.232  1.00  0.00           C  
HETATM   22  C16 UNL     1       2.161  -4.772  -1.129  1.00  0.00           C  
HETATM   23  O7  UNL     1       1.684  -5.887  -1.475  1.00  0.00           O  
HETATM   24  C17 UNL     1       3.452  -4.698  -0.637  1.00  0.00           C  
HETATM   25  C18 UNL     1       3.918  -3.439  -0.275  1.00  0.00           C  
HETATM   26  C19 UNL     1       5.262  -3.229   0.245  1.00  0.00           C  
HETATM   27  C20 UNL     1       6.150  -4.218   0.524  1.00  0.00           C  
HETATM   28  C21 UNL     1       7.453  -3.983   0.975  1.00  0.00           C  
HETATM   29  C22 UNL     1       7.876  -2.661   1.149  1.00  0.00           C  
HETATM   30  O8  UNL     1       9.162  -2.461   1.591  1.00  0.00           O  
HETATM   31  C23 UNL     1       9.867  -1.272   1.681  1.00  0.00           C  
HETATM   32  O9  UNL     1       9.591  -0.677   2.935  1.00  0.00           O  
HETATM   33  C24 UNL     1      10.025   0.655   2.915  1.00  0.00           C  
HETATM   34  C25 UNL     1       9.919   1.210   4.270  1.00  0.00           C  
HETATM   35  O10 UNL     1       9.483   0.549   5.244  1.00  0.00           O  
HETATM   36  O11 UNL     1      10.310   2.514   4.506  1.00  0.00           O  
HETATM   37  C26 UNL     1      11.408   0.812   2.383  1.00  0.00           C  
HETATM   38  O12 UNL     1      12.121   1.653   3.267  1.00  0.00           O  
HETATM   39  C27 UNL     1      12.130  -0.526   2.390  1.00  0.00           C  
HETATM   40  O13 UNL     1      13.440  -0.408   1.994  1.00  0.00           O  
HETATM   41  C28 UNL     1      11.335  -1.462   1.488  1.00  0.00           C  
HETATM   42  O14 UNL     1      11.804  -2.744   1.621  1.00  0.00           O  
HETATM   43  C29 UNL     1       7.004  -1.671   0.880  1.00  0.00           C  
HETATM   44  O15 UNL     1       7.324  -0.327   1.027  1.00  0.00           O  
HETATM   45  C30 UNL     1       5.698  -1.913   0.429  1.00  0.00           C  
HETATM   46  O16 UNL     1       3.142  -2.390  -0.402  1.00  0.00           O  
HETATM   47  C31 UNL     1       1.921  -2.391  -0.855  1.00  0.00           C  
HETATM   48  C32 UNL     1       1.174  -1.239  -0.959  1.00  0.00           C  
HETATM   49  O17 UNL     1       0.384   1.770  -1.882  1.00  0.00           O  
HETATM   50  C33 UNL     1       0.898   2.971  -1.504  1.00  0.00           C  
HETATM   51  C34 UNL     1       2.268   2.992  -0.980  1.00  0.00           C  
HETATM   52  O18 UNL     1       3.045   1.996  -0.932  1.00  0.00           O  
HETATM   53  O19 UNL     1       2.833   4.184  -0.470  1.00  0.00           O  
HETATM   54  C35 UNL     1      -0.084   3.766  -0.676  1.00  0.00           C  
HETATM   55  O20 UNL     1       0.049   3.669   0.671  1.00  0.00           O  
HETATM   56  C36 UNL     1      -1.498   3.394  -1.080  1.00  0.00           C  
HETATM   57  O21 UNL     1      -2.369   4.260  -0.459  1.00  0.00           O  
HETATM   58  O22 UNL     1      -4.907   1.957  -0.991  1.00  0.00           O  
HETATM   59  C37 UNL     1      -4.977   2.165  -2.347  1.00  0.00           C  
HETATM   60  C38 UNL     1      -6.384   2.602  -2.666  1.00  0.00           C  
HETATM   61  O23 UNL     1      -6.731   2.883  -3.838  1.00  0.00           O  
HETATM   62  O24 UNL     1      -7.322   2.699  -1.660  1.00  0.00           O  
HETATM   63  C39 UNL     1      -4.547   1.031  -3.208  1.00  0.00           C  
HETATM   64  O25 UNL     1      -5.339   1.068  -4.383  1.00  0.00           O  
HETATM   65  C40 UNL     1      -4.711  -0.340  -2.595  1.00  0.00           C  
HETATM   66  O26 UNL     1      -3.834  -1.208  -3.237  1.00  0.00           O  
HETATM   67  C41 UNL     1     -10.375  -1.161   1.723  1.00  0.00           C  
HETATM   68  C42 UNL     1     -11.713  -1.015   2.121  1.00  0.00           C  
HETATM   69  C43 UNL     1     -12.464   0.080   1.765  1.00  0.00           C  
HETATM   70  O27 UNL     1     -13.795   0.176   2.185  1.00  0.00           O  
HETATM   71  H1  UNL     1     -11.515   3.884   0.425  1.00  0.00           H  
HETATM   72  H2  UNL     1     -13.121   3.888  -0.365  1.00  0.00           H  
HETATM   73  H3  UNL     1     -11.787   2.893  -1.089  1.00  0.00           H  
HETATM   74  H4  UNL     1     -10.163   1.707   0.010  1.00  0.00           H  
HETATM   75  H5  UNL     1      -8.012   0.473  -0.164  1.00  0.00           H  
HETATM   76  H6  UNL     1      -7.962  -2.070   1.445  1.00  0.00           H  
HETATM   77  H7  UNL     1      -3.971  -1.202  -0.705  1.00  0.00           H  
HETATM   78  H8  UNL     1      -3.806   1.075   0.415  1.00  0.00           H  
HETATM   79  H9  UNL     1      -1.742   1.997   0.468  1.00  0.00           H  
HETATM   80  H10 UNL     1       0.099   0.833  -0.068  1.00  0.00           H  
HETATM   81  H11 UNL     1      -1.640  -2.490  -2.212  1.00  0.00           H  
HETATM   82  H12 UNL     1      -1.323  -4.885  -2.460  1.00  0.00           H  
HETATM   83  H13 UNL     1       4.081  -5.563  -0.533  1.00  0.00           H  
HETATM   84  H14 UNL     1       5.840  -5.252   0.397  1.00  0.00           H  
HETATM   85  H15 UNL     1       8.109  -4.801   1.183  1.00  0.00           H  
HETATM   86  H16 UNL     1       9.472  -0.573   0.880  1.00  0.00           H  
HETATM   87  H17 UNL     1       9.343   1.263   2.247  1.00  0.00           H  
HETATM   88  H18 UNL     1      10.232   3.000   5.385  1.00  0.00           H  
HETATM   89  H19 UNL     1      11.462   1.322   1.399  1.00  0.00           H  
HETATM   90  H20 UNL     1      13.082   1.593   3.137  1.00  0.00           H  
HETATM   91  H21 UNL     1      12.083  -0.917   3.432  1.00  0.00           H  
HETATM   92  H22 UNL     1      14.033  -0.504   2.803  1.00  0.00           H  
HETATM   93  H23 UNL     1      11.568  -1.166   0.421  1.00  0.00           H  
HETATM   94  H24 UNL     1      11.608  -3.144   2.526  1.00  0.00           H  
HETATM   95  H25 UNL     1       6.721   0.444   0.847  1.00  0.00           H  
HETATM   96  H26 UNL     1       5.024  -1.119   0.221  1.00  0.00           H  
HETATM   97  H27 UNL     1       1.599  -0.270  -0.654  1.00  0.00           H  
HETATM   98  H28 UNL     1       0.956   3.570  -2.483  1.00  0.00           H  
HETATM   99  H29 UNL     1       2.779   4.266   0.558  1.00  0.00           H  
HETATM  100  H30 UNL     1      -0.010   4.869  -0.920  1.00  0.00           H  
HETATM  101  H31 UNL     1       0.429   2.882   1.064  1.00  0.00           H  
HETATM  102  H32 UNL     1      -1.625   3.460  -2.184  1.00  0.00           H  
HETATM  103  H33 UNL     1      -2.673   3.947   0.423  1.00  0.00           H  
HETATM  104  H34 UNL     1      -4.363   3.085  -2.580  1.00  0.00           H  
HETATM  105  H35 UNL     1      -8.179   3.206  -1.815  1.00  0.00           H  
HETATM  106  H36 UNL     1      -3.504   1.204  -3.593  1.00  0.00           H  
HETATM  107  H37 UNL     1      -5.962   0.309  -4.425  1.00  0.00           H  
HETATM  108  H38 UNL     1      -5.730  -0.692  -2.852  1.00  0.00           H  
HETATM  109  H39 UNL     1      -3.908  -2.136  -2.942  1.00  0.00           H  
HETATM  110  H40 UNL     1      -9.864  -2.052   2.047  1.00  0.00           H  
HETATM  111  H41 UNL     1     -12.149  -1.799   2.724  1.00  0.00           H  
HETATM  112  H42 UNL     1     -14.213  -0.552   2.751  1.00  0.00           H  
CONECT    1    2   71   72   73
CONECT    2    3
CONECT    3    4    4   69
CONECT    4    5   74
CONECT    5    6   67   67
CONECT    6    7    7   75
CONECT    7    8   76
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   65   77
CONECT   12   13   58   78
CONECT   13   14
CONECT   14   15   56   79
CONECT   15   16   49   80
CONECT   16   17
CONECT   17   18   18   48
CONECT   18   19   81
CONECT   19   20   21   21
CONECT   20   82
CONECT   21   22   47
CONECT   22   23   23   24
CONECT   24   25   25   83
CONECT   25   26   46
CONECT   26   27   27   45
CONECT   27   28   84
CONECT   28   29   29   85
CONECT   29   30   43
CONECT   30   31
CONECT   31   32   41   86
CONECT   32   33
CONECT   33   34   37   87
CONECT   34   35   35   36
CONECT   36   88
CONECT   37   38   39   89
CONECT   38   90
CONECT   39   40   41   91
CONECT   40   92
CONECT   41   42   93
CONECT   42   94
CONECT   43   44   45   45
CONECT   44   95
CONECT   45   96
CONECT   46   47
CONECT   47   48   48
CONECT   48   97
CONECT   49   50
CONECT   50   51   54   98
CONECT   51   52   52   53
CONECT   53   99
CONECT   54   55   56  100
CONECT   55  101
CONECT   56   57  102
CONECT   57  103
CONECT   58   59
CONECT   59   60   63  104
CONECT   60   61   61   62
CONECT   62  105
CONECT   63   64   65  106
CONECT   64  107
CONECT   65   66  108
CONECT   66  109
CONECT   67   68  110
CONECT   68   69   69  111
CONECT   69   70
CONECT   70  112
END

HMDB0038045
     RDKit          3D
Luteolin 7-[E-feruloyl-(->2)-glucuronyl-(1->2)-glucuronide] 4'-glucuronide
112118  0  0  0  0  0  0  0  0999 V2000
  -12.2400    3.2381   -0.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6718    2.1536    0.6583 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9049    1.0692    1.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5726    0.9141    0.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8165   -0.1738    0.9586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4470   -0.2920    0.4982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6228   -1.2740    0.8014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2439   -1.3364    0.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4694   -2.2552    0.5889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7883   -0.3357   -0.5290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4693   -0.3024   -1.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8730    1.0091   -0.6775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7739    1.4301   -1.2805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7002    1.9409   -0.6121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4789    1.1420   -0.9990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8818   -0.0824   -1.5658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1161   -1.2191   -1.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6290   -2.4712   -1.8280 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1247   -3.6105   -1.7177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3757   -4.8740   -2.0992 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4154   -3.6204   -1.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1609   -4.7723   -1.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6845   -5.8870   -1.4748 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4517   -4.6977   -0.6370 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9178   -3.4389   -0.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2622   -3.2287    0.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1498   -4.2178    0.5239 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4532   -3.9834    0.9750 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8756   -2.6614    1.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1616   -2.4613    1.5912 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8671   -1.2721    1.6811 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5910   -0.6769    2.9345 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0245    0.6548    2.9146 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9188    1.2104    4.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4831    0.5491    5.2443 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3105    2.5143    4.5062 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4077    0.8117    2.3828 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1214    1.6527    3.2667 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1299   -0.5264    2.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4405   -0.4075    1.9939 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3345   -1.4618    1.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8044   -2.7441    1.6215 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0036   -1.6708    0.8795 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3239   -0.3265    1.0269 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6984   -1.9126    0.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1421   -2.3901   -0.4019 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9211   -2.3910   -0.8551 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1738   -1.2390   -0.9589 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3844    1.7699   -1.8819 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8981    2.9706   -1.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2678    2.9919   -0.9803 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0445    1.9964   -0.9318 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8327    4.1841   -0.4704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0844    3.7663   -0.6757 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0486    3.6694    0.6708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4976    3.3945   -1.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3690    4.2605   -0.4595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9068    1.9575   -0.9912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9773    2.1651   -2.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3842    2.6018   -2.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7309    2.8830   -3.8385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3218    2.6988   -1.6603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5470    1.0310   -3.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3394    1.0685   -4.3833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7114   -0.3397   -2.5952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8337   -1.2077   -3.2371 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3752   -1.1612    1.7234 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7132   -1.0149    2.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4638    0.0796    1.7650 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7952    0.1759    2.1852 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5152    3.8841    0.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1206    3.8884   -0.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7866    2.8935   -1.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1630    1.7066    0.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0121    0.4732   -0.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9622   -2.0704    1.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9712   -1.2016   -0.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8060    1.0754    0.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7421    1.9969    0.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0990    0.8330   -0.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6402   -2.4902   -2.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3234   -4.8854   -2.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0814   -5.5629   -0.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8397   -5.2519    0.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1087   -4.8005    1.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4717   -0.5734    0.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3432    1.2630    2.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2319    2.9996    5.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4619    1.3222    1.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0819    1.5927    3.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0830   -0.9171    3.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0327   -0.5043    2.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5682   -1.1660    0.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6075   -3.1436    2.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7212    0.4438    0.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0236   -1.1185    0.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5987   -0.2705   -0.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9559    3.5698   -2.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7789    4.2657    0.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0097    4.8695   -0.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4293    2.8816    1.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6246    3.4598   -2.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6734    3.9467    0.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3628    3.0851   -2.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1794    3.2063   -1.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5044    1.2040   -3.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9616    0.3090   -4.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7304   -0.6917   -2.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9075   -2.1360   -2.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8639   -2.0519    2.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1490   -1.7987    2.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2126   -0.5522    2.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
6-{4-[7-({6-carboxy-3-[(6-carboxy-4,5-dihydroxy-3-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxan-2-yl)oxy]-4,5-dihydroxyoxan-2-yl}oxy)-5-hydroxy-4-oxo-4H-chromen-2-yl]-2-hydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylate	HMDB

Chemical Formula

C₄₃H₄₂O₂₇

Average Molecular Weight

990.7774

Monoisotopic Molecular Weight

990.191346138

IUPAC Name

6-({6-carboxy-2-[(2-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3-hydroxyphenyl}-5-hydroxy-4-oxo-4H-chromen-7-yl)oxy]-4,5-dihydroxyoxan-3-yl}oxy)-3,4-dihydroxy-5-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxane-2-carboxylic acid

Traditional Name

6-({6-carboxy-2-[(2-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3-hydroxyphenyl}-5-hydroxy-4-oxochromen-7-yl)oxy]-4,5-dihydroxyoxan-3-yl}oxy)-3,4-dihydroxy-5-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=CC(\C=C\C(=O)OC2C(OC3C(OC4=CC(O)=C5C(=O)C=C(OC5=C4)C4=CC(O)=C(OC5OC(C(O)C(O)C5O)C(O)=O)C=C4)OC(C(O)C3O)C(O)=O)OC(C(O)C2O)C(O)=O)=C1

InChI Identifier

InChI=1S/C43H42O27/c1-62-22-8-13(2-5-16(22)44)3-7-24(48)66-36-30(53)28(51)35(40(60)61)69-43(36)70-37-31(54)29(52)34(39(58)59)68-42(37)63-15-10-18(46)25-19(47)12-21(64-23(25)11-15)14-4-6-20(17(45)9-14)65-41-32(55)26(49)27(50)33(67-41)38(56)57/h2-12,26-37,41-46,49-55H,1H3,(H,56,57)(H,58,59)(H,60,61)/b7-3+

InChI Key

SPAFPIYZLSWKDV-XVNBXDOJSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid O-glycosides

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Blood (HMDB: HMDB0038045)
Urine (HMDB: HMDB0038045)

Organ

Liver (HMDB: HMDB0038045)
Kidney (HMDB: HMDB0038045)

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0038045)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0038045)

Cellular substructure

Extracellular (HMDB: HMDB0038045)
Cytoplasm (HMDB: HMDB0038045)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038045)

Source

Endogenous

Endogenous (HMDB: HMDB0038045)

Plant

Plant (HMDB: HMDB0038045)
Fabaceae (HMDB: HMDB0038045)

Exogenous

Food

Food (HMDB: HMDB0038045)

Pulse

Pulses (FooDB: FOOD00867)

Not Available

Nutrient (HMDB: HMDB0038045)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	214 - 215 °C	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
Water Solubility	0.42 g/L	ALOGPS
logP	1.51	ALOGPS
logP	-0.37	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	2.46	ChemAxon
pKa (Strongest Basic)	-5.1	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	26	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	431.41 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	219.21 m³·mol⁻¹	ChemAxon
Polarizability	92.69 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	305.567	30932474
DeepCCS	[M-H]-	303.672	30932474
DeepCCS	[M-2H]-	337.631	30932474
DeepCCS	[M+Na]+	311.648	30932474
AllCCS	[M+H]+	276.9	32859911
AllCCS	[M+H-H2O]+	277.5	32859911
AllCCS	[M+NH4]+	276.3	32859911
AllCCS	[M+Na]+	276.1	32859911
AllCCS	[M-H]-	280.7	32859911
AllCCS	[M+Na-2H]-	285.8	32859911
AllCCS	[M+HCOO]-	291.4	32859911

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-[E-feruloyl-(->2)-glucuronyl-(1->2)-glucuronide] 4'-glucuronide 10V, Positive-QTOF	splash10-00dj-0220906415-53c7f9a1808839e676f3	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteolin 7-[E-feruloyl-(->2)-glucuronyl-(1->2)-glucuronide] 4'-glucuronide 20V, Positive-QTOF	splash10-03dr-0250903101-524ace80cdd177b14294	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteolin 7-[E-feruloyl-(->2)-glucuronyl-(1->2)-glucuronide] 4'-glucuronide 40V, Positive-QTOF	splash10-01p9-0460902001-42dfacbae5310672a800	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteolin 7-[E-feruloyl-(->2)-glucuronyl-(1->2)-glucuronide] 4'-glucuronide 10V, Negative-QTOF	splash10-029m-0602314369-b59578eb8845d191c4a5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteolin 7-[E-feruloyl-(->2)-glucuronyl-(1->2)-glucuronide] 4'-glucuronide 20V, Negative-QTOF	splash10-02bf-0902614223-2185357ca089c47f4b1e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteolin 7-[E-feruloyl-(->2)-glucuronyl-(1->2)-glucuronide] 4'-glucuronide 40V, Negative-QTOF	splash10-0006-0912410020-3c45869efae258a49770	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteolin 7-[E-feruloyl-(->2)-glucuronyl-(1->2)-glucuronide] 4'-glucuronide 10V, Negative-QTOF	splash10-03dr-0000900006-c4decd6fa04d3435b366	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteolin 7-[E-feruloyl-(->2)-glucuronyl-(1->2)-glucuronide] 4'-glucuronide 20V, Negative-QTOF	splash10-03di-0000900000-ebe531f582a3b02ab887	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteolin 7-[E-feruloyl-(->2)-glucuronyl-(1->2)-glucuronide] 4'-glucuronide 40V, Negative-QTOF	splash10-03di-0000900000-1ceca2a985b85bd5d307	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteolin 7-[E-feruloyl-(->2)-glucuronyl-(1->2)-glucuronide] 4'-glucuronide 10V, Positive-QTOF	splash10-03dl-0000900004-104514e27676f1db74a0	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteolin 7-[E-feruloyl-(->2)-glucuronyl-(1->2)-glucuronide] 4'-glucuronide 20V, Positive-QTOF	splash10-03di-0000900000-0c115b9e354ac70b358a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteolin 7-[E-feruloyl-(->2)-glucuronyl-(1->2)-glucuronide] 4'-glucuronide 40V, Positive-QTOF	splash10-03di-0000900000-0c115b9e354ac70b358a	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details

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

FDB017255

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752284

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Luteolin 7-[E-feruloyl-(->2)-glucuronyl-(1->2)-glucuronide] 4'-glucuronide (HMDB0038045)

MOL for HMDB0038045 (Luteolin 7-[E-feruloyl-(->2)-glucuronyl-(1->2)-glucuronide] 4'-glucuronide)

3D MOL for HMDB0038045 (Luteolin 7-[E-feruloyl-(->2)-glucuronyl-(1->2)-glucuronide] 4'-glucuronide)

3D SDF for HMDB0038045 (Luteolin 7-[E-feruloyl-(->2)-glucuronyl-(1->2)-glucuronide] 4'-glucuronide)

3D-SDF for HMDB0038045 (Luteolin 7-[E-feruloyl-(->2)-glucuronyl-(1->2)-glucuronide] 4'-glucuronide)

PDB for HMDB0038045 (Luteolin 7-[E-feruloyl-(->2)-glucuronyl-(1->2)-glucuronide] 4'-glucuronide)

3D PDB for HMDB0038045 (Luteolin 7-[E-feruloyl-(->2)-glucuronyl-(1->2)-glucuronide] 4'-glucuronide)

SMILES for HMDB0038045 (Luteolin 7-[E-feruloyl-(->2)-glucuronyl-(1->2)-glucuronide] 4'-glucuronide)

INCHI for HMDB0038045 (Luteolin 7-[E-feruloyl-(->2)-glucuronyl-(1->2)-glucuronide] 4'-glucuronide)

Structure for HMDB0038045 (Luteolin 7-[E-feruloyl-(->2)-glucuronyl-(1->2)-glucuronide] 4'-glucuronide)

3D Structure for HMDB0038045 (Luteolin 7-[E-feruloyl-(->2)-glucuronyl-(1->2)-glucuronide] 4'-glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra

NMR Spectra