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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:34:59 UTC

Update Date

2022-03-07 02:55:42 UTC

HMDB ID

HMDB0038298

Secondary Accession Numbers

HMDB38298

Metabolite Identification

Common Name

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

Description

Apigenin 4'-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronide] 7-glucuronide belongs to the class of organic compounds known as flavonoid-7-o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid at the C7-position. Based on a literature review very few articles have been published on Apigenin 4'-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronide] 7-glucuronide.

Structure

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


  Mrv0541 05061310212D          

 69 75  0  0  0  0            999 V2000
    5.7158   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    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
    5.7158    0.0000    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
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    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
    7.1447   -6.6000    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
    6.4302   -1.2375    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
    5.7158   -7.4250    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   -7.8375    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
    8.5737   -4.9500    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
   -0.7145    1.2375    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
   10.7171   -3.7125    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
   10.0026   -4.1250    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
    0.0000    0.8250    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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -3.7125    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
   -2.1434   -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
   11.4315   -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  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
    9.2881   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    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
    9.2881   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    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
   11.4315   -4.1250    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
   10.0026   -4.9500    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
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    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
    9.2881    1.2375    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
   11.4315   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    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   -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
    8.5737   -4.1250    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
    7.8592   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -2.4750    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
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  2  2  0  0  0  0
  9  3  2  0  0  0  0
 14  2  1  0  0  0  0
 14  3  1  0  0  0  0
 14 10  2  0  0  0  0
 15  4  2  0  0  0  0
 15  5  1  0  0  0  0
 16  6  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
 18  8  1  0  0  0  0
 19 11  1  0  0  0  0
 20 13  1  0  0  0  0
 21 13  2  0  0  0  0
 21 15  1  0  0  0  0
 22 10  1  0  0  0  0
 22 18  2  0  0  0  0
 23 12  2  0  0  0  0
 24  9  1  0  0  0  0
 25 19  2  0  0  0  0
 25 20  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 18  1  0  0  0  0
 45 19  1  0  0  0  0
 46 20  2  0  0  0  0
 47 24  2  0  0  0  0
 48 26  1  0  0  0  0
 49 27  1  0  0  0  0
 50 28  1  0  0  0  0
 51 29  1  0  0  0  0
 52 30  1  0  0  0  0
 53 31  1  0  0  0  0
 54 32  1  0  0  0  0
 55 38  2  0  0  0  0
 56 38  1  0  0  0  0
 57 39  2  0  0  0  0
 58 39  1  0  0  0  0
 59 40  2  0  0  0  0
 60 40  1  0  0  0  0
 61  1  1  0  0  0  0
 61 22  1  0  0  0  0
 62 16  1  0  0  0  0
 62 42  1  0  0  0  0
 63 17  1  0  0  0  0
 63 41  1  0  0  0  0
 64 21  1  0  0  0  0
 64 23  1  0  0  0  0
 65 24  1  0  0  0  0
 65 36  1  0  0  0  0
 66 33  1  0  0  0  0
 66 41  1  0  0  0  0
 67 34  1  0  0  0  0
 67 42  1  0  0  0  0
 68 35  1  0  0  0  0
 68 43  1  0  0  0  0
 69 37  1  0  0  0  0
 69 43  1  0  0  0  0
M  END

HMDB0038298
     RDKit          3D
Apigenin 4'-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronide] 7-glucuronide
111117  0  0  0  0  0  0  0  0999 V2000
   10.5565    5.0518    2.8552 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6864    5.4236    1.4927 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1522    4.7066    0.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4260    3.5351    0.6722 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8856    2.8087   -0.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1233    1.5864   -0.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8760    1.0701    1.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1051   -0.1542    1.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8444   -0.6837    2.2144 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6203   -0.8021   -0.0299 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8694   -2.0010    0.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4797   -1.8976   -0.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5315   -2.3120    0.4924 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6597   -1.2996    0.8746 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2175   -1.7687    0.6660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8761   -1.7137   -0.6825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3212   -1.3160   -1.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5356   -1.2834   -2.5701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7421   -0.8873   -3.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7849   -0.5074   -2.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1036   -0.0856   -2.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3170   -0.0455   -4.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5799    0.3575   -4.6411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7974    0.4015   -5.8811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5556    0.6966   -3.7256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8262    1.1006   -4.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1816    1.1879   -5.4441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7462    1.4210   -3.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4480    1.3535   -1.8130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4446    1.6956   -0.9128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3641    1.7233    0.4809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7655    2.9657    0.9101 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5124    3.0151    2.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6818    2.8215    3.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2107    2.8343    4.4268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3163    2.6253    3.2042 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7487    2.1735    2.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9115    1.6369    3.3416 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6595    1.0315    1.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2434    1.2827   -0.1400 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2393    0.5871    0.9874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8194    0.1060    2.2200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1943    0.9547   -1.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2500    0.6263   -2.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0708    0.2493   -2.0094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5851   -0.5350   -0.9471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3816   -0.9304   -0.4199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2457   -3.1316    1.0061 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7720   -3.3886    2.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8528   -4.2640    2.9845 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1147   -4.6492    4.1336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3292   -4.6614    2.3910 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0458   -2.1790    3.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8520   -1.7461    3.6274 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8107   -1.1077    2.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3023    0.1531    2.6927 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2062   -2.4711   -1.6613 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8200   -3.6423   -1.9770 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3671   -4.8362   -1.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4573   -4.7726   -0.4119 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9544   -6.0553   -1.5320 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3254   -3.4857   -1.9114 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9121   -4.7336   -2.2118 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6771   -3.1516   -0.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6055   -4.2898    0.3339 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0893    3.2841   -1.6336 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8009    4.4363   -1.8778 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3379    5.1562   -0.8302 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0409    6.2993   -1.1102 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4924    4.9376    3.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0183    4.0424    2.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9950    5.8157    3.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3009    3.2127    1.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7359    1.0696   -1.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2262    1.5261    1.9205 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7880   -2.2319    1.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2514   -0.7918   -0.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8665   -0.3539    0.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5305   -1.2929    1.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2540   -1.5740   -3.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8848   -0.8704   -4.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6032   -0.2955   -4.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8151    1.0496   -6.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7528    1.7414   -3.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3310    1.5404    0.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8787    4.0867    2.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8448    2.1424    3.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6661    2.7490    1.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061310212D          

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M  END
> <DATABASE_ID>
HMDB0038298

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=CC(\C=C\C(=O)OC2C(OC3C(OC4=CC=C(C=C4)C4=CC(=O)C5=C(O)C=C(OC6OC(C(O)C(O)C6O)C(O)=O)C=C5O4)OC(C(O)C3O)C(O)=O)OC(C(O)C2O)C(O)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C43H42O26/c1-61-22-10-14(2-8-18(22)44)3-9-24(47)65-36-30(52)28(50)35(40(59)60)68-43(36)69-37-31(53)29(51)34(39(57)58)67-42(37)62-16-6-4-15(5-7-16)21-13-20(46)25-19(45)11-17(12-23(25)64-21)63-41-32(54)26(48)27(49)33(66-41)38(55)56/h2-13,26-37,41-45,48-54H,1H3,(H,55,56)(H,57,58)(H,59,60)/b9-3+

> <INCHI_KEY>
JLNNCTXIJCCWSU-YCRREMRBSA-N

> <FORMULA>
C43H42O26

> <MOLECULAR_WEIGHT>
974.778

> <EXACT_MASS>
974.196431516

> <JCHEM_ACCEPTOR_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
92.007832097995

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{[6-carboxy-2-(4-{7-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-5-hydroxy-4-oxo-4H-chromen-2-yl}phenoxy)-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>
1.50

> <JCHEM_LOGP>
-0.06680495400000001

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.9809189467141697

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.4639881103188728

> <JCHEM_PKA_STRONGEST_BASIC>
-5.09300491074207

> <JCHEM_POLAR_SURFACE_AREA>
411.1800000000001

> <JCHEM_REFRACTIVITY>
217.2300000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.81e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{[6-carboxy-2-(4-{7-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-5-hydroxy-4-oxochromen-2-yl}phenoxy)-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

$$$$

HMDB0038298
     RDKit          3D
Apigenin 4'-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronide] 7-glucuronide
111117  0  0  0  0  0  0  0  0999 V2000
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   10.6864    5.4236    1.4927 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1522    4.7066    0.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4260    3.5351    0.6722 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8856    2.8087   -0.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1233    1.5864   -0.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8760    1.0701    1.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1051   -0.1542    1.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8444   -0.6837    2.2144 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6203   -0.8021   -0.0299 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8694   -2.0010    0.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5356   -1.2834   -2.5701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7421   -0.8873   -3.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7880   -2.2319    1.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2514   -0.7918   -0.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8665   -0.3539    0.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5305   -1.2929    1.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8848   -0.8704   -4.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6032   -0.2955   -4.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8151    1.0496   -6.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9308    0.8910   -0.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3768   -0.2447   -0.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2635   -0.9397    0.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7604   -3.9112    2.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1852   -4.8268    2.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6854   -2.5284    3.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6716   -2.2798    4.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8884   -1.0966    2.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9997    0.7792    2.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5852   -3.8336   -3.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7783   -6.8953   -0.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6340   -2.7003   -2.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9834   -4.8334   -3.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7458   -2.8428   -0.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0576   -4.0692    1.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9229    4.7565   -2.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1990    6.6602   -2.0221 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      10.669 -16.940   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.671 -11.550   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      10.669   0.000   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      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.671 -10.010   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.337 -13.860   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.337 -12.320   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.669 -13.860   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668   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      12.003 -14.630   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      16.004  -9.240   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      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      20.005  -6.930   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      17.338  -0.770   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      18.672  -7.700   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      17.338  -2.310   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      16.004   0.000   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      20.005  -5.390   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      17.338  -6.930   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      16.004   1.540   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      21.339  -4.620   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      14.671  -2.310   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      17.338  -5.390   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       9.336 -14.630   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      17.338 -10.010   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      21.339  -7.700   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      18.672   0.000   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      18.672  -9.240   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      18.672  -3.080   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -5.335   0.000   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -4.001  -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      14.671   2.310   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      21.339  -3.080   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      22.673  -5.390   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      12.003 -16.170   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      13.337  -3.080   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      16.004  -7.700   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      -1.334  -0.770   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      18.672  -4.620   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      16.004  -4.620   0.000  0.00  0.00           O+0
CONECT    1   61                                                            
CONECT    2    8   14                                                       
CONECT    3    9   14                                                       
CONECT    4    6   15                                                       
CONECT    5    7   15                                                       
CONECT    6    4   16                                                       
CONECT    7    5   16                                                       
CONECT    8    2   18                                                       
CONECT    9    3   24                                                       
CONECT   10   14   22                                                       
CONECT   11   17   19                                                       
CONECT   12   17   23                                                       
CONECT   13   20   21                                                       
CONECT   14    2    3   10                                                  
CONECT   15    4    5   21                                                  
CONECT   16    6    7   62                                                  
CONECT   17   11   12   63                                                  
CONECT   18    8   22   44                                                  
CONECT   19   11   25   45                                                  
CONECT   20   13   25   46                                                  
CONECT   21   13   15   64                                                  
CONECT   22   10   18   61                                                  
CONECT   23   12   25   64                                                  
CONECT   24    9   47   65                                                  
CONECT   25   19   20   23                                                  
CONECT   26   27   32   48                                                  
CONECT   27   26   33   49                                                  
CONECT   28   30   35   50                                                  
CONECT   29   31   34   51                                                  
CONECT   30   28   36   52                                                  
CONECT   31   29   37   53                                                  
CONECT   32   26   41   54                                                  
CONECT   33   27   38   66                                                  
CONECT   34   29   39   67                                                  
CONECT   35   28   40   68                                                  
CONECT   36   30   43   65                                                  
CONECT   37   31   42   69                                                  
CONECT   38   33   55   56                                                  
CONECT   39   34   57   58                                                  
CONECT   40   35   59   60                                                  
CONECT   41   32   63   66                                                  
CONECT   42   37   62   67                                                  
CONECT   43   36   68   69                                                  
CONECT   44   18                                                            
CONECT   45   19                                                            
CONECT   46   20                                                            
CONECT   47   24                                                            
CONECT   48   26                                                            
CONECT   49   27                                                            
CONECT   50   28                                                            
CONECT   51   29                                                            
CONECT   52   30                                                            
CONECT   53   31                                                            
CONECT   54   32                                                            
CONECT   55   38                                                            
CONECT   56   38                                                            
CONECT   57   39                                                            
CONECT   58   39                                                            
CONECT   59   40                                                            
CONECT   60   40                                                            
CONECT   61    1   22                                                       
CONECT   62   16   42                                                       
CONECT   63   17   41                                                       
CONECT   64   21   23                                                       
CONECT   65   24   36                                                       
CONECT   66   33   41                                                       
CONECT   67   34   42                                                       
CONECT   68   35   43                                                       
CONECT   69   37   43                                                       
MASTER        0    0    0    0    0    0    0    0   69    0  150    0
END

COMPND    HMDB0038298
HETATM    1  C1  UNL     1      10.556   5.052   2.855  1.00  0.00           C  
HETATM    2  O1  UNL     1      10.686   5.424   1.493  1.00  0.00           O  
HETATM    3  C2  UNL     1      10.152   4.707   0.457  1.00  0.00           C  
HETATM    4  C3  UNL     1       9.426   3.535   0.672  1.00  0.00           C  
HETATM    5  C4  UNL     1       8.886   2.809  -0.363  1.00  0.00           C  
HETATM    6  C5  UNL     1       8.123   1.586  -0.167  1.00  0.00           C  
HETATM    7  C6  UNL     1       7.876   1.070   1.021  1.00  0.00           C  
HETATM    8  C7  UNL     1       7.105  -0.154   1.092  1.00  0.00           C  
HETATM    9  O2  UNL     1       6.844  -0.684   2.214  1.00  0.00           O  
HETATM   10  O3  UNL     1       6.620  -0.802  -0.030  1.00  0.00           O  
HETATM   11  C8  UNL     1       5.869  -2.001   0.056  1.00  0.00           C  
HETATM   12  C9  UNL     1       4.480  -1.898  -0.455  1.00  0.00           C  
HETATM   13  O4  UNL     1       3.531  -2.312   0.492  1.00  0.00           O  
HETATM   14  C10 UNL     1       2.660  -1.300   0.875  1.00  0.00           C  
HETATM   15  C11 UNL     1       1.218  -1.769   0.666  1.00  0.00           C  
HETATM   16  O5  UNL     1       0.876  -1.714  -0.682  1.00  0.00           O  
HETATM   17  C12 UNL     1      -0.321  -1.316  -1.193  1.00  0.00           C  
HETATM   18  C13 UNL     1      -0.536  -1.283  -2.570  1.00  0.00           C  
HETATM   19  C14 UNL     1      -1.742  -0.887  -3.112  1.00  0.00           C  
HETATM   20  C15 UNL     1      -2.785  -0.507  -2.304  1.00  0.00           C  
HETATM   21  C16 UNL     1      -4.104  -0.086  -2.825  1.00  0.00           C  
HETATM   22  C17 UNL     1      -4.317  -0.046  -4.179  1.00  0.00           C  
HETATM   23  C18 UNL     1      -5.580   0.358  -4.641  1.00  0.00           C  
HETATM   24  O6  UNL     1      -5.797   0.401  -5.881  1.00  0.00           O  
HETATM   25  C19 UNL     1      -6.556   0.697  -3.726  1.00  0.00           C  
HETATM   26  C20 UNL     1      -7.826   1.101  -4.141  1.00  0.00           C  
HETATM   27  O7  UNL     1      -8.182   1.188  -5.444  1.00  0.00           O  
HETATM   28  C21 UNL     1      -8.746   1.421  -3.156  1.00  0.00           C  
HETATM   29  C22 UNL     1      -8.448   1.353  -1.813  1.00  0.00           C  
HETATM   30  O8  UNL     1      -9.445   1.696  -0.913  1.00  0.00           O  
HETATM   31  C23 UNL     1      -9.364   1.723   0.481  1.00  0.00           C  
HETATM   32  O9  UNL     1      -9.766   2.966   0.910  1.00  0.00           O  
HETATM   33  C24 UNL     1     -10.512   3.015   2.052  1.00  0.00           C  
HETATM   34  C25 UNL     1      -9.682   2.822   3.289  1.00  0.00           C  
HETATM   35  O10 UNL     1     -10.211   2.834   4.427  1.00  0.00           O  
HETATM   36  O11 UNL     1      -8.316   2.625   3.204  1.00  0.00           O  
HETATM   37  C26 UNL     1     -11.749   2.173   2.053  1.00  0.00           C  
HETATM   38  O12 UNL     1     -11.911   1.637   3.342  1.00  0.00           O  
HETATM   39  C27 UNL     1     -11.660   1.031   1.092  1.00  0.00           C  
HETATM   40  O13 UNL     1     -12.243   1.283  -0.140  1.00  0.00           O  
HETATM   41  C28 UNL     1     -10.239   0.587   0.987  1.00  0.00           C  
HETATM   42  O14 UNL     1      -9.819   0.106   2.220  1.00  0.00           O  
HETATM   43  C29 UNL     1      -7.194   0.955  -1.425  1.00  0.00           C  
HETATM   44  C30 UNL     1      -6.250   0.626  -2.389  1.00  0.00           C  
HETATM   45  O15 UNL     1      -5.071   0.249  -2.009  1.00  0.00           O  
HETATM   46  C31 UNL     1      -2.585  -0.535  -0.947  1.00  0.00           C  
HETATM   47  C32 UNL     1      -1.382  -0.930  -0.420  1.00  0.00           C  
HETATM   48  O16 UNL     1       1.246  -3.132   1.006  1.00  0.00           O  
HETATM   49  C33 UNL     1       1.772  -3.389   2.228  1.00  0.00           C  
HETATM   50  C34 UNL     1       0.853  -4.264   2.985  1.00  0.00           C  
HETATM   51  O17 UNL     1       1.115  -4.649   4.134  1.00  0.00           O  
HETATM   52  O18 UNL     1      -0.329  -4.661   2.391  1.00  0.00           O  
HETATM   53  C35 UNL     1       2.046  -2.179   3.076  1.00  0.00           C  
HETATM   54  O19 UNL     1       0.852  -1.746   3.627  1.00  0.00           O  
HETATM   55  C36 UNL     1       2.811  -1.108   2.370  1.00  0.00           C  
HETATM   56  O20 UNL     1       2.302   0.153   2.693  1.00  0.00           O  
HETATM   57  O21 UNL     1       4.206  -2.471  -1.661  1.00  0.00           O  
HETATM   58  C37 UNL     1       4.820  -3.642  -1.977  1.00  0.00           C  
HETATM   59  C38 UNL     1       4.367  -4.836  -1.263  1.00  0.00           C  
HETATM   60  O22 UNL     1       3.457  -4.773  -0.412  1.00  0.00           O  
HETATM   61  O23 UNL     1       4.954  -6.055  -1.532  1.00  0.00           O  
HETATM   62  C39 UNL     1       6.325  -3.486  -1.911  1.00  0.00           C  
HETATM   63  O24 UNL     1       6.912  -4.734  -2.212  1.00  0.00           O  
HETATM   64  C40 UNL     1       6.677  -3.152  -0.501  1.00  0.00           C  
HETATM   65  O25 UNL     1       6.605  -4.290   0.334  1.00  0.00           O  
HETATM   66  C41 UNL     1       9.089   3.284  -1.634  1.00  0.00           C  
HETATM   67  C42 UNL     1       9.801   4.436  -1.878  1.00  0.00           C  
HETATM   68  C43 UNL     1      10.338   5.156  -0.830  1.00  0.00           C  
HETATM   69  O26 UNL     1      11.041   6.299  -1.110  1.00  0.00           O  
HETATM   70  H1  UNL     1       9.492   4.938   3.135  1.00  0.00           H  
HETATM   71  H2  UNL     1      11.018   4.042   2.988  1.00  0.00           H  
HETATM   72  H3  UNL     1      10.995   5.816   3.519  1.00  0.00           H  
HETATM   73  H4  UNL     1       9.301   3.213   1.696  1.00  0.00           H  
HETATM   74  H5  UNL     1       7.736   1.070  -1.046  1.00  0.00           H  
HETATM   75  H6  UNL     1       8.226   1.526   1.920  1.00  0.00           H  
HETATM   76  H7  UNL     1       5.788  -2.232   1.164  1.00  0.00           H  
HETATM   77  H8  UNL     1       4.251  -0.792  -0.595  1.00  0.00           H  
HETATM   78  H9  UNL     1       2.867  -0.354   0.335  1.00  0.00           H  
HETATM   79  H10 UNL     1       0.531  -1.293   1.364  1.00  0.00           H  
HETATM   80  H11 UNL     1       0.254  -1.574  -3.246  1.00  0.00           H  
HETATM   81  H12 UNL     1      -1.885  -0.870  -4.180  1.00  0.00           H  
HETATM   82  H13 UNL     1      -3.603  -0.295  -4.943  1.00  0.00           H  
HETATM   83  H14 UNL     1      -7.815   1.050  -6.314  1.00  0.00           H  
HETATM   84  H15 UNL     1      -9.753   1.741  -3.459  1.00  0.00           H  
HETATM   85  H16 UNL     1      -8.331   1.540   0.819  1.00  0.00           H  
HETATM   86  H17 UNL     1     -10.879   4.087   2.132  1.00  0.00           H  
HETATM   87  H18 UNL     1      -7.845   2.142   3.951  1.00  0.00           H  
HETATM   88  H19 UNL     1     -12.666   2.749   1.803  1.00  0.00           H  
HETATM   89  H20 UNL     1     -12.857   1.710   3.617  1.00  0.00           H  
HETATM   90  H21 UNL     1     -12.237   0.163   1.525  1.00  0.00           H  
HETATM   91  H22 UNL     1     -12.658   2.171  -0.216  1.00  0.00           H  
HETATM   92  H23 UNL     1     -10.202  -0.280   0.284  1.00  0.00           H  
HETATM   93  H24 UNL     1     -10.395  -0.661   2.452  1.00  0.00           H  
HETATM   94  H25 UNL     1      -6.931   0.891  -0.392  1.00  0.00           H  
HETATM   95  H26 UNL     1      -3.377  -0.245  -0.286  1.00  0.00           H  
HETATM   96  H27 UNL     1      -1.263  -0.940   0.679  1.00  0.00           H  
HETATM   97  H28 UNL     1       2.760  -3.911   2.104  1.00  0.00           H  
HETATM   98  H29 UNL     1      -1.185  -4.827   2.865  1.00  0.00           H  
HETATM   99  H30 UNL     1       2.685  -2.528   3.936  1.00  0.00           H  
HETATM  100  H31 UNL     1       0.672  -2.280   4.461  1.00  0.00           H  
HETATM  101  H32 UNL     1       3.888  -1.097   2.622  1.00  0.00           H  
HETATM  102  H33 UNL     1       3.000   0.779   2.960  1.00  0.00           H  
HETATM  103  H34 UNL     1       4.585  -3.834  -3.069  1.00  0.00           H  
HETATM  104  H35 UNL     1       4.778  -6.895  -0.995  1.00  0.00           H  
HETATM  105  H36 UNL     1       6.634  -2.700  -2.599  1.00  0.00           H  
HETATM  106  H37 UNL     1       6.983  -4.833  -3.202  1.00  0.00           H  
HETATM  107  H38 UNL     1       7.746  -2.843  -0.473  1.00  0.00           H  
HETATM  108  H39 UNL     1       6.058  -4.069   1.153  1.00  0.00           H  
HETATM  109  H40 UNL     1       8.678   2.738  -2.475  1.00  0.00           H  
HETATM  110  H41 UNL     1       9.923   4.756  -2.918  1.00  0.00           H  
HETATM  111  H42 UNL     1      11.199   6.660  -2.022  1.00  0.00           H  
CONECT    1    2   70   71   72
CONECT    2    3
CONECT    3    4    4   68
CONECT    4    5   73
CONECT    5    6   66   66
CONECT    6    7    7   74
CONECT    7    8   75
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   64   76
CONECT   12   13   57   77
CONECT   13   14
CONECT   14   15   55   78
CONECT   15   16   48   79
CONECT   16   17
CONECT   17   18   18   47
CONECT   18   19   80
CONECT   19   20   20   81
CONECT   20   21   46
CONECT   21   22   22   45
CONECT   22   23   82
CONECT   23   24   24   25
CONECT   25   26   26   44
CONECT   26   27   28
CONECT   27   83
CONECT   28   29   29   84
CONECT   29   30   43
CONECT   30   31
CONECT   31   32   41   85
CONECT   32   33
CONECT   33   34   37   86
CONECT   34   35   35   36
CONECT   36   87
CONECT   37   38   39   88
CONECT   38   89
CONECT   39   40   41   90
CONECT   40   91
CONECT   41   42   92
CONECT   42   93
CONECT   43   44   44   94
CONECT   44   45
CONECT   46   47   47   95
CONECT   47   96
CONECT   48   49
CONECT   49   50   53   97
CONECT   50   51   51   52
CONECT   52   98
CONECT   53   54   55   99
CONECT   54  100
CONECT   55   56  101
CONECT   56  102
CONECT   57   58
CONECT   58   59   62  103
CONECT   59   60   60   61
CONECT   61  104
CONECT   62   63   64  105
CONECT   63  106
CONECT   64   65  107
CONECT   65  108
CONECT   66   67  109
CONECT   67   68   68  110
CONECT   68   69
CONECT   69  111
END

HMDB0038298
     RDKit          3D
Apigenin 4'-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronide] 7-glucuronide
111117  0  0  0  0  0  0  0  0999 V2000
   10.5565    5.0518    2.8552 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6864    5.4236    1.4927 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1522    4.7066    0.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4260    3.5351    0.6722 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8856    2.8087   -0.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1233    1.5864   -0.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8760    1.0701    1.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1051   -0.1542    1.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8444   -0.6837    2.2144 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6203   -0.8021   -0.0299 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8694   -2.0010    0.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4797   -1.8976   -0.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5315   -2.3120    0.4924 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6597   -1.2996    0.8746 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2175   -1.7687    0.6660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8761   -1.7137   -0.6825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3212   -1.3160   -1.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5356   -1.2834   -2.5701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7421   -0.8873   -3.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7849   -0.5074   -2.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1036   -0.0856   -2.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3170   -0.0455   -4.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5799    0.3575   -4.6411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7974    0.4015   -5.8811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5556    0.6966   -3.7256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8262    1.1006   -4.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1816    1.1879   -5.4441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7462    1.4210   -3.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4480    1.3535   -1.8130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4446    1.6956   -0.9128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3641    1.7233    0.4809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7655    2.9657    0.9101 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5124    3.0151    2.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6818    2.8215    3.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2107    2.8343    4.4268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3163    2.6253    3.2042 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7487    2.1735    2.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9115    1.6369    3.3416 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6595    1.0315    1.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2434    1.2827   -0.1400 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2393    0.5871    0.9874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8194    0.1060    2.2200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1943    0.9547   -1.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2500    0.6263   -2.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0708    0.2493   -2.0094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5851   -0.5350   -0.9471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3816   -0.9304   -0.4199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2457   -3.1316    1.0061 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7720   -3.3886    2.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8528   -4.2640    2.9845 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1147   -4.6492    4.1336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3292   -4.6614    2.3910 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0458   -2.1790    3.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8520   -1.7461    3.6274 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8107   -1.1077    2.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3023    0.1531    2.6927 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2062   -2.4711   -1.6613 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8200   -3.6423   -1.9770 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3671   -4.8362   -1.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4573   -4.7726   -0.4119 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9544   -6.0553   -1.5320 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3254   -3.4857   -1.9114 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9121   -4.7336   -2.2118 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6771   -3.1516   -0.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6055   -4.2898    0.3339 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0893    3.2841   -1.6336 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8009    4.4363   -1.8778 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3379    5.1562   -0.8302 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0409    6.2993   -1.1102 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4924    4.9376    3.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0183    4.0424    2.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9950    5.8157    3.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3009    3.2127    1.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7359    1.0696   -1.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2262    1.5261    1.9205 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7880   -2.2319    1.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2514   -0.7918   -0.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8665   -0.3539    0.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5305   -1.2929    1.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2540   -1.5740   -3.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8848   -0.8704   -4.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6032   -0.2955   -4.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8151    1.0496   -6.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7528    1.7414   -3.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3310    1.5404    0.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8787    4.0867    2.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8448    2.1424    3.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6661    2.7490    1.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8575    1.7104    3.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2368    0.1627    1.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6577    2.1713   -0.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2016   -0.2798    0.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3947   -0.6609    2.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9308    0.8910   -0.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3768   -0.2447   -0.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2635   -0.9397    0.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7604   -3.9112    2.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1852   -4.8268    2.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6854   -2.5284    3.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6716   -2.2798    4.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8884   -1.0966    2.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9997    0.7792    2.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5852   -3.8336   -3.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7783   -6.8953   -0.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6340   -2.7003   -2.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9834   -4.8334   -3.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7458   -2.8428   -0.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0576   -4.0692    1.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6780    2.7377   -2.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9229    4.7565   -2.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1990    6.6602   -2.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
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 29 43  1  0
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 20 46  1  0
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 15 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 50 52  1  0
 49 53  1  0
 53 54  1  0
 53 55  1  0
 55 56  1  0
 12 57  1  0
 57 58  1  0
 58 59  1  0
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 58 62  1  0
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 62 64  1  0
 64 65  1  0
  5 66  2  0
 66 67  1  0
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 68 69  1  0
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  1 70  1  0
  1 71  1  0
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 54100  1  0
 55101  1  0
 56102  1  0
 58103  1  0
 61104  1  0
 62105  1  0
 63106  1  0
 64107  1  0
 65108  1  0
 66109  1  0
 67110  1  0
 69111  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

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

Chemical Formula

C₄₃H₄₂O₂₆

Average Molecular Weight

974.778

Monoisotopic Molecular Weight

974.196431516

IUPAC Name

6-{[6-carboxy-2-(4-{7-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-5-hydroxy-4-oxo-4H-chromen-2-yl}phenoxy)-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-(4-{7-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-5-hydroxy-4-oxochromen-2-yl}phenoxy)-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=C(C=C4)C4=CC(=O)C5=C(O)C=C(OC6OC(C(O)C(O)C6O)C(O)=O)C=C5O4)OC(C(O)C3O)C(O)=O)OC(C(O)C2O)C(O)=O)=C1

InChI Identifier

InChI=1S/C43H42O26/c1-61-22-10-14(2-8-18(22)44)3-9-24(47)65-36-30(52)28(50)35(40(59)60)68-43(36)69-37-31(53)29(51)34(39(57)58)67-42(37)62-16-6-4-15(5-7-16)21-13-20(46)25-19(45)11-17(12-23(25)64-21)63-41-32(54)26(48)27(49)33(66-41)38(55)56/h2-13,26-37,41-45,48-54H,1H3,(H,55,56)(H,57,58)(H,59,60)/b9-3+

InChI Key

JLNNCTXIJCCWSU-YCRREMRBSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glucuronides

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Blood (HMDB: HMDB0038298)
Urine (HMDB: HMDB0038298)

Organ

Liver (HMDB: HMDB0038298)
Kidney (HMDB: HMDB0038298)

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0038298)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0038298)

Cellular substructure

Extracellular (HMDB: HMDB0038298)
Cytoplasm (HMDB: HMDB0038298)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038298)

Source

Endogenous

Endogenous (HMDB: HMDB0038298)

Plant

Plant (HMDB: HMDB0038298)
Fabaceae (HMDB: HMDB0038298)

Exogenous

Food

Food (HMDB: HMDB0038298)

Pulse

Pulses (FooDB: FOOD00867)

Not Available

Nutrient (HMDB: HMDB0038298)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	197 - 198 °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	0.28 g/L	ALOGPS
logP	1.5	ALOGPS
logP	-0.067	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	2.46	ChemAxon
pKa (Strongest Basic)	-5.1	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	25	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	411.18 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	217.23 m³·mol⁻¹	ChemAxon
Polarizability	92.01 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]+	303.536	30932474
DeepCCS	[M-H]-	301.669	30932474
DeepCCS	[M-2H]-	335.704	30932474
DeepCCS	[M+Na]+	309.722	30932474
AllCCS	[M+H]+	276.3	32859911
AllCCS	[M+H-H2O]+	276.9	32859911
AllCCS	[M+NH4]+	275.7	32859911
AllCCS	[M+Na]+	275.5	32859911
AllCCS	[M-H]-	277.7	32859911
AllCCS	[M+Na-2H]-	282.8	32859911
AllCCS	[M+HCOO]-	288.4	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 - Apigenin 4'-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronide] 7-glucuronide 10V, Positive-QTOF	splash10-0a6s-0200905505-0b6589fbe15fbbb69ac6	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 4'-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronide] 7-glucuronide 20V, Positive-QTOF	splash10-002b-0220903101-4ade9d312f587d4e06ea	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 4'-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronide] 7-glucuronide 40V, Positive-QTOF	splash10-002b-0420902000-7b8e747b738d1db59fde	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 4'-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronide] 7-glucuronide 10V, Negative-QTOF	splash10-00fv-0503305649-1226b77fb3483a9311b2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 4'-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronide] 7-glucuronide 20V, Negative-QTOF	splash10-054p-0903514413-81cb31b267a31701dbd8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 4'-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronide] 7-glucuronide 40V, Negative-QTOF	splash10-0007-0904311110-ac90e27e5395dc4e8990	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 4'-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronide] 7-glucuronide 10V, Negative-QTOF	splash10-006t-0000000906-c13c86ab9ddb149eccf0	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 4'-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronide] 7-glucuronide 20V, Negative-QTOF	splash10-0002-0000000900-50bf3f588f4d0ea2c1d3	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 4'-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronide] 7-glucuronide 40V, Negative-QTOF	splash10-0002-0000000900-56769e6fd36ceaf61e2f	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 4'-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronide] 7-glucuronide 10V, Positive-QTOF	splash10-002b-0000000904-f097376e6501851b129f	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 4'-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronide] 7-glucuronide 20V, Positive-QTOF	splash10-0002-0000000900-e0fe2b20ebdc1027354f	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 4'-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronide] 7-glucuronide 40V, Positive-QTOF	splash10-0002-0000000900-e0fe2b20ebdc1027354f	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
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, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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
Predicted 1D NMR	¹³C 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

FDB017627

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

131752328

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 Apigenin 4'-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronide] 7-glucuronide (HMDB0038298)

MOL for HMDB0038298 (Apigenin 4'-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronide] 7-glucuronide)

3D MOL for HMDB0038298 (Apigenin 4'-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronide] 7-glucuronide)

3D SDF for HMDB0038298 (Apigenin 4'-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronide] 7-glucuronide)

3D-SDF for HMDB0038298 (Apigenin 4'-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronide] 7-glucuronide)

PDB for HMDB0038298 (Apigenin 4'-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronide] 7-glucuronide)

3D PDB for HMDB0038298 (Apigenin 4'-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronide] 7-glucuronide)

SMILES for HMDB0038298 (Apigenin 4'-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronide] 7-glucuronide)

INCHI for HMDB0038298 (Apigenin 4'-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronide] 7-glucuronide)

Structure for HMDB0038298 (Apigenin 4'-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronide] 7-glucuronide)

3D Structure for HMDB0038298 (Apigenin 4'-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronide] 7-glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra

NMR Spectra