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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:34:50 UTC

Update Date

2022-03-07 02:55:42 UTC

HMDB ID

HMDB0038296

Secondary Accession Numbers

HMDB38296

Metabolite Identification

Common Name

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

Description

Apigenin 4'-[p-coumaroyl-(->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'-[p-coumaroyl-(->2)-glucuronyl-(1->2)-glucuronide] 7-glucuronide.

Structure

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


  Mrv0541 05061310212D          

 67 73  0  0  0  0            999 V2000
    6.4302   -6.1875    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
    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   -6.6000    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
    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
    7.8592   -5.3625    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
    5.7158   -7.4250    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
    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
    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
    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  1  1  0  0  0  0
  7  2  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  3  2  0  0  0  0
 14  1  2  0  0  0  0
 14  2  1  0  0  0  0
 14  3  1  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  8  2  0  0  0  0
 17  9  1  0  0  0  0
 18 11  2  0  0  0  0
 18 12  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 12  2  0  0  0  0
 23 10  1  0  0  0  0
 24 19  2  0  0  0  0
 24 20  1  0  0  0  0
 24 22  1  0  0  0  0
 26 25  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
 31 25  1  0  0  0  0
 32 26  1  0  0  0  0
 33 28  1  0  0  0  0
 34 27  1  0  0  0  0
 35 29  1  0  0  0  0
 36 30  1  0  0  0  0
 37 32  1  0  0  0  0
 38 33  1  0  0  0  0
 39 34  1  0  0  0  0
 40 31  1  0  0  0  0
 41 36  1  0  0  0  0
 42 35  1  0  0  0  0
 43 16  1  0  0  0  0
 44 19  1  0  0  0  0
 45 20  2  0  0  0  0
 46 23  2  0  0  0  0
 47 25  1  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 37  2  0  0  0  0
 55 37  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 17  1  0  0  0  0
 60 41  1  0  0  0  0
 61 18  1  0  0  0  0
 61 40  1  0  0  0  0
 62 21  1  0  0  0  0
 62 22  1  0  0  0  0
 63 23  1  0  0  0  0
 63 35  1  0  0  0  0
 64 32  1  0  0  0  0
 64 40  1  0  0  0  0
 65 33  1  0  0  0  0
 65 41  1  0  0  0  0
 66 34  1  0  0  0  0
 66 42  1  0  0  0  0
 67 36  1  0  0  0  0
 67 42  1  0  0  0  0
M  END

HMDB0038296
     RDKit          3D
Apigenin 4'-[p-coumaroyl-(->2)-glucuronyl-(1->2)-glucuronide] 7-glucuronide
107113  0  0  0  0  0  0  0  0999 V2000
   -6.3454    3.1388   -1.1197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1853    2.2048   -0.9606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5096    2.2014   -1.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0250    3.0960   -2.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3776    2.9857   -2.9457 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1122    1.8246   -2.8444 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4369    1.7652   -3.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0026    2.8497   -3.9492 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3206    2.7761   -4.4510 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2820    4.0198   -4.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9719    4.0679   -3.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7830    1.2013   -0.1549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6094    0.9841    0.5593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1579   -0.4491    0.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1367   -0.7737   -0.3201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1792   -1.5922    0.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7850   -1.1035    0.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9856   -1.4148    1.1934 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2906   -1.1344    1.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1568   -0.4520    0.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4429   -0.2279    1.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9206   -0.6589    2.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3491   -0.5072    2.6902 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7903   -0.7546    3.9608 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1410   -0.6203    4.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5037   -0.8553    5.4695 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0305   -0.2356    3.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3952   -0.0915    3.5947 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9012   -0.3209    4.8250 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2359    0.2898    2.5739 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7390    0.5281    1.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5808    0.9031    0.3040 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3111    1.2075   -1.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8907    2.4089   -1.4333 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2158    2.5042   -1.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9306    3.3112   -2.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1700    3.5224   -1.9843 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2724    3.7967   -3.2079 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9091    1.1891   -0.9494 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2455    1.3932   -1.3145 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3450    0.1181   -1.8246 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9751    0.0708   -3.0764 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8555    0.1371   -1.9674 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2853   -1.1007   -1.6895 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3930    0.3839    1.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4988   -0.0030    2.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2262   -0.1405    1.8064 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0231   -1.3335    3.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7333   -1.5809    2.7610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1717   -1.6415   -1.0936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9361   -2.9835   -0.9876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9353   -3.5802   -2.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1131   -2.8250   -3.3634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7533   -4.9169   -2.5944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9519   -3.6851   -0.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1079   -5.0046   -0.5862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2862   -3.0122   -0.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5253   -3.0160   -1.7032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3219   -1.1820    0.2205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3696   -0.8871    1.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9652   -2.1938    1.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0743   -2.2824    2.0339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3048   -3.4035    1.2423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1792   -0.0312    2.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8128   -0.7369    3.3508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1738    1.0754    2.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7027    2.3412    2.2011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1243    1.3187   -1.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4363    3.9674   -2.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7085    0.9521   -2.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9722    0.8229   -3.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8000    3.5239   -4.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6961    4.8868   -4.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3849    4.9942   -3.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8193    1.7239    0.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8967   -0.8644    1.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4452   -1.7281    1.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6804   -0.0264   -0.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8504   -0.0863   -0.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1533    0.3101    0.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1004   -1.0621    4.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6336   -0.5783    5.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2751    0.4014    2.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2333    1.2653   -1.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3543    3.0623   -0.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8753    4.7073   -3.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9517    0.8494    0.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7513    0.5708   -1.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6229   -0.8611   -1.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8157    0.5573   -3.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5433    0.4331   -2.9715 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>
HMDB0038296

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1C(OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(OC3OC(C(O)C(O)C3OC3OC(C(O)C(O)C3OC(=O)\C=C\C3=CC=C(O)C=C3)C(O)=O)C(O)=O)C=C2)OC(C(O)C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C42H40O25/c43-16-6-1-14(2-7-16)3-10-23(46)63-35-29(51)27(49)34(39(58)59)66-42(35)67-36-30(52)28(50)33(38(56)57)65-41(36)60-17-8-4-15(5-9-17)21-13-20(45)24-19(44)11-18(12-22(24)62-21)61-40-31(53)25(47)26(48)32(64-40)37(54)55/h1-13,25-36,40-44,47-53H,(H,54,55)(H,56,57)(H,58,59)/b10-3+

> <INCHI_KEY>
KZBJNNPIVYBZOA-XCVCLJGOSA-N

> <FORMULA>
C42H40O25

> <MOLECULAR_WEIGHT>
944.752

> <EXACT_MASS>
944.18586683

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
89.21188105361979

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-({2-[4-({6-carboxy-3-[(6-carboxy-4,5-dihydroxy-3-{[(2E)-3-(4-hydroxyphenyl)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-carboxylic acid

> <ALOGPS_LOGP>
1.50

> <JCHEM_LOGP>
0.09086631166666634

> <ALOGPS_LOGS>
-3.53

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.9831407805300905

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.4654578454398965

> <JCHEM_PKA_STRONGEST_BASIC>
-5.227776108857012

> <JCHEM_POLAR_SURFACE_AREA>
401.9500000000001

> <JCHEM_REFRACTIVITY>
210.7668000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.81e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038296
     RDKit          3D
Apigenin 4'-[p-coumaroyl-(->2)-glucuronyl-(1->2)-glucuronide] 7-glucuronide
107113  0  0  0  0  0  0  0  0999 V2000
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    9.8907    2.4089   -1.4333 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2158    2.5042   -1.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9306    3.3112   -2.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1700    3.5224   -1.9843 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2724    3.7967   -3.2079 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9091    1.1891   -0.9494 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2455    1.3932   -1.3145 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3450    0.1181   -1.8246 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9751    0.0708   -3.0764 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1792   -0.0312    2.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8128   -0.7369    3.3508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1738    1.0754    2.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7027    2.3412    2.2011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1243    1.3187   -1.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4363    3.9674   -2.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7085    0.9521   -2.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9722    0.8229   -3.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8000    3.5239   -4.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6961    4.8868   -4.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3849    4.9942   -3.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8193    1.7239    0.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8967   -0.8644    1.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4452   -1.7281    1.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6804   -0.0264   -0.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1533    0.3101    0.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1004   -1.0621    4.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6336   -0.5783    5.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2333    1.2653   -1.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3543    3.0623   -0.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8753    4.7073   -3.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9517    0.8494    0.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7513    0.5708   -1.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6229   -0.8611   -1.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8157    0.5573   -3.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5433    0.4331   -2.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2658   -1.6797   -2.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9385    0.5600    0.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3771   -1.6884    4.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0711   -2.1212    3.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0655   -3.2257   -0.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1600   -5.3144   -3.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7120   -3.6807    0.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4646   -5.5892    0.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0276   -3.5998    0.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3565   -3.9437   -2.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1994   -0.4651    0.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7682   -3.8582    1.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1494    0.4570    2.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1848   -0.3122    4.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2769    0.9759    2.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4830    2.7813    3.0473 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      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.337 -13.860   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 -12.320   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.003 -14.630   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.671 -10.010   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      10.669 -13.860   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667   0.000   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       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      16.004  -9.240   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      20.005  -6.930   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      17.338  -0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      18.672  -7.700   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      17.338  -2.310   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.667   0.000   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      20.005  -5.390   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      17.338  -6.930   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.001  -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      21.339  -4.620   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.000   0.000   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      17.338  -5.390   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       9.336 -14.630   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      17.338 -10.010   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      21.339  -7.700   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      18.672  -9.240   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      18.672  -3.080   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -5.335   0.000   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      17.338   2.310   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      14.671   2.310   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      21.339  -3.080   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      22.673  -5.390   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      16.004  -7.700   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      14.671  -0.770   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      18.672  -4.620   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      16.004  -4.620   0.000  0.00  0.00           O+0
CONECT    1    6   14                                                       
CONECT    2    7   14                                                       
CONECT    3   10   14                                                       
CONECT    4    8   15                                                       
CONECT    5    9   15                                                       
CONECT    6    1   16                                                       
CONECT    7    2   16                                                       
CONECT    8    4   17                                                       
CONECT    9    5   17                                                       
CONECT   10    3   23                                                       
CONECT   11   18   19                                                       
CONECT   12   18   22                                                       
CONECT   13   20   21                                                       
CONECT   14    1    2    3                                                  
CONECT   15    4    5   21                                                  
CONECT   16    6    7   43                                                  
CONECT   17    8    9   60                                                  
CONECT   18   11   12   61                                                  
CONECT   19   11   24   44                                                  
CONECT   20   13   24   45                                                  
CONECT   21   13   15   62                                                  
CONECT   22   12   24   62                                                  
CONECT   23   10   46   63                                                  
CONECT   24   19   20   22                                                  
CONECT   25   26   31   47                                                  
CONECT   26   25   32   48                                                  
CONECT   27   29   34   49                                                  
CONECT   28   30   33   50                                                  
CONECT   29   27   35   51                                                  
CONECT   30   28   36   52                                                  
CONECT   31   25   40   53                                                  
CONECT   32   26   37   64                                                  
CONECT   33   28   38   65                                                  
CONECT   34   27   39   66                                                  
CONECT   35   29   42   63                                                  
CONECT   36   30   41   67                                                  
CONECT   37   32   54   55                                                  
CONECT   38   33   56   57                                                  
CONECT   39   34   58   59                                                  
CONECT   40   31   61   64                                                  
CONECT   41   36   60   65                                                  
CONECT   42   35   66   67                                                  
CONECT   43   16                                                            
CONECT   44   19                                                            
CONECT   45   20                                                            
CONECT   46   23                                                            
CONECT   47   25                                                            
CONECT   48   26                                                            
CONECT   49   27                                                            
CONECT   50   28                                                            
CONECT   51   29                                                            
CONECT   52   30                                                            
CONECT   53   31                                                            
CONECT   54   37                                                            
CONECT   55   37                                                            
CONECT   56   38                                                            
CONECT   57   38                                                            
CONECT   58   39                                                            
CONECT   59   39                                                            
CONECT   60   17   41                                                       
CONECT   61   18   40                                                       
CONECT   62   21   22                                                       
CONECT   63   23   35                                                       
CONECT   64   32   40                                                       
CONECT   65   33   41                                                       
CONECT   66   34   42                                                       
CONECT   67   36   42                                                       
MASTER        0    0    0    0    0    0    0    0   67    0  146    0
END

COMPND    HMDB0038296
HETATM    1  O1  UNL     1      -6.345   3.139  -1.120  1.00  0.00           O  
HETATM    2  C1  UNL     1      -7.185   2.205  -0.961  1.00  0.00           C  
HETATM    3  C2  UNL     1      -8.510   2.201  -1.591  1.00  0.00           C  
HETATM    4  C3  UNL     1      -9.025   3.096  -2.360  1.00  0.00           C  
HETATM    5  C4  UNL     1     -10.378   2.986  -2.946  1.00  0.00           C  
HETATM    6  C5  UNL     1     -11.112   1.825  -2.844  1.00  0.00           C  
HETATM    7  C6  UNL     1     -12.437   1.765  -3.354  1.00  0.00           C  
HETATM    8  C7  UNL     1     -13.003   2.850  -3.949  1.00  0.00           C  
HETATM    9  O2  UNL     1     -14.321   2.776  -4.451  1.00  0.00           O  
HETATM   10  C8  UNL     1     -12.282   4.020  -4.060  1.00  0.00           C  
HETATM   11  C9  UNL     1     -10.972   4.068  -3.553  1.00  0.00           C  
HETATM   12  O3  UNL     1      -6.783   1.201  -0.155  1.00  0.00           O  
HETATM   13  C10 UNL     1      -5.609   0.984   0.559  1.00  0.00           C  
HETATM   14  C11 UNL     1      -5.158  -0.449   0.552  1.00  0.00           C  
HETATM   15  O4  UNL     1      -4.137  -0.774  -0.320  1.00  0.00           O  
HETATM   16  C12 UNL     1      -3.179  -1.592   0.211  1.00  0.00           C  
HETATM   17  C13 UNL     1      -1.785  -1.104   0.097  1.00  0.00           C  
HETATM   18  O5  UNL     1      -0.986  -1.415   1.193  1.00  0.00           O  
HETATM   19  C14 UNL     1       0.291  -1.134   1.518  1.00  0.00           C  
HETATM   20  C15 UNL     1       1.157  -0.452   0.696  1.00  0.00           C  
HETATM   21  C16 UNL     1       2.443  -0.228   1.112  1.00  0.00           C  
HETATM   22  C17 UNL     1       2.921  -0.659   2.335  1.00  0.00           C  
HETATM   23  C18 UNL     1       4.349  -0.507   2.690  1.00  0.00           C  
HETATM   24  C19 UNL     1       4.790  -0.755   3.961  1.00  0.00           C  
HETATM   25  C20 UNL     1       6.141  -0.620   4.297  1.00  0.00           C  
HETATM   26  O6  UNL     1       6.504  -0.855   5.469  1.00  0.00           O  
HETATM   27  C21 UNL     1       7.030  -0.236   3.335  1.00  0.00           C  
HETATM   28  C22 UNL     1       8.395  -0.092   3.595  1.00  0.00           C  
HETATM   29  O7  UNL     1       8.901  -0.321   4.825  1.00  0.00           O  
HETATM   30  C23 UNL     1       9.236   0.290   2.574  1.00  0.00           C  
HETATM   31  C24 UNL     1       8.739   0.528   1.315  1.00  0.00           C  
HETATM   32  O8  UNL     1       9.581   0.903   0.304  1.00  0.00           O  
HETATM   33  C25 UNL     1       9.311   1.207  -1.010  1.00  0.00           C  
HETATM   34  O9  UNL     1       9.891   2.409  -1.433  1.00  0.00           O  
HETATM   35  C26 UNL     1      11.216   2.504  -1.087  1.00  0.00           C  
HETATM   36  C27 UNL     1      11.931   3.311  -2.136  1.00  0.00           C  
HETATM   37  O10 UNL     1      13.170   3.522  -1.984  1.00  0.00           O  
HETATM   38  O11 UNL     1      11.272   3.797  -3.208  1.00  0.00           O  
HETATM   39  C28 UNL     1      11.909   1.189  -0.949  1.00  0.00           C  
HETATM   40  O12 UNL     1      13.246   1.393  -1.314  1.00  0.00           O  
HETATM   41  C29 UNL     1      11.345   0.118  -1.825  1.00  0.00           C  
HETATM   42  O13 UNL     1      11.975   0.071  -3.076  1.00  0.00           O  
HETATM   43  C30 UNL     1       9.856   0.137  -1.967  1.00  0.00           C  
HETATM   44  O14 UNL     1       9.285  -1.101  -1.690  1.00  0.00           O  
HETATM   45  C31 UNL     1       7.393   0.384   1.071  1.00  0.00           C  
HETATM   46  C32 UNL     1       6.499  -0.003   2.071  1.00  0.00           C  
HETATM   47  O15 UNL     1       5.226  -0.141   1.806  1.00  0.00           O  
HETATM   48  C33 UNL     1       2.023  -1.333   3.132  1.00  0.00           C  
HETATM   49  C34 UNL     1       0.733  -1.581   2.761  1.00  0.00           C  
HETATM   50  O16 UNL     1      -1.172  -1.641  -1.094  1.00  0.00           O  
HETATM   51  C35 UNL     1      -0.936  -2.983  -0.988  1.00  0.00           C  
HETATM   52  C36 UNL     1      -0.935  -3.580  -2.345  1.00  0.00           C  
HETATM   53  O17 UNL     1      -1.113  -2.825  -3.363  1.00  0.00           O  
HETATM   54  O18 UNL     1      -0.753  -4.917  -2.594  1.00  0.00           O  
HETATM   55  C37 UNL     1      -1.952  -3.685  -0.111  1.00  0.00           C  
HETATM   56  O19 UNL     1      -2.108  -5.005  -0.586  1.00  0.00           O  
HETATM   57  C38 UNL     1      -3.286  -3.012  -0.343  1.00  0.00           C  
HETATM   58  O20 UNL     1      -3.525  -3.016  -1.703  1.00  0.00           O  
HETATM   59  O21 UNL     1      -6.322  -1.182   0.220  1.00  0.00           O  
HETATM   60  C39 UNL     1      -7.370  -0.887   1.001  1.00  0.00           C  
HETATM   61  C40 UNL     1      -7.965  -2.194   1.449  1.00  0.00           C  
HETATM   62  O22 UNL     1      -9.074  -2.282   2.034  1.00  0.00           O  
HETATM   63  O23 UNL     1      -7.305  -3.404   1.242  1.00  0.00           O  
HETATM   64  C41 UNL     1      -7.179  -0.031   2.207  1.00  0.00           C  
HETATM   65  O24 UNL     1      -6.813  -0.737   3.351  1.00  0.00           O  
HETATM   66  C42 UNL     1      -6.174   1.075   2.036  1.00  0.00           C  
HETATM   67  O25 UNL     1      -6.703   2.341   2.201  1.00  0.00           O  
HETATM   68  H1  UNL     1      -9.124   1.319  -1.361  1.00  0.00           H  
HETATM   69  H2  UNL     1      -8.436   3.967  -2.588  1.00  0.00           H  
HETATM   70  H3  UNL     1     -10.709   0.952  -2.401  1.00  0.00           H  
HETATM   71  H4  UNL     1     -12.972   0.823  -3.251  1.00  0.00           H  
HETATM   72  H5  UNL     1     -14.800   3.524  -4.894  1.00  0.00           H  
HETATM   73  H6  UNL     1     -12.696   4.887  -4.518  1.00  0.00           H  
HETATM   74  H7  UNL     1     -10.385   4.994  -3.630  1.00  0.00           H  
HETATM   75  H8  UNL     1      -4.819   1.724   0.457  1.00  0.00           H  
HETATM   76  H9  UNL     1      -4.897  -0.864   1.534  1.00  0.00           H  
HETATM   77  H10 UNL     1      -3.445  -1.728   1.298  1.00  0.00           H  
HETATM   78  H11 UNL     1      -1.680  -0.026  -0.117  1.00  0.00           H  
HETATM   79  H12 UNL     1       0.850  -0.086  -0.269  1.00  0.00           H  
HETATM   80  H13 UNL     1       3.153   0.310   0.472  1.00  0.00           H  
HETATM   81  H14 UNL     1       4.100  -1.062   4.762  1.00  0.00           H  
HETATM   82  H15 UNL     1       8.634  -0.578   5.703  1.00  0.00           H  
HETATM   83  H16 UNL     1      10.275   0.401   2.761  1.00  0.00           H  
HETATM   84  H17 UNL     1       8.233   1.265  -1.238  1.00  0.00           H  
HETATM   85  H18 UNL     1      11.354   3.062  -0.127  1.00  0.00           H  
HETATM   86  H19 UNL     1      10.875   4.707  -3.259  1.00  0.00           H  
HETATM   87  H20 UNL     1      11.952   0.849   0.123  1.00  0.00           H  
HETATM   88  H21 UNL     1      13.751   0.571  -1.195  1.00  0.00           H  
HETATM   89  H22 UNL     1      11.623  -0.861  -1.332  1.00  0.00           H  
HETATM   90  H23 UNL     1      12.816   0.557  -3.081  1.00  0.00           H  
HETATM   91  H24 UNL     1       9.543   0.433  -2.972  1.00  0.00           H  
HETATM   92  H25 UNL     1       9.266  -1.680  -2.493  1.00  0.00           H  
HETATM   93  H26 UNL     1       6.939   0.560   0.094  1.00  0.00           H  
HETATM   94  H27 UNL     1       2.377  -1.688   4.115  1.00  0.00           H  
HETATM   95  H28 UNL     1       0.071  -2.121   3.433  1.00  0.00           H  
HETATM   96  H29 UNL     1       0.065  -3.226  -0.542  1.00  0.00           H  
HETATM   97  H30 UNL     1      -1.160  -5.314  -3.431  1.00  0.00           H  
HETATM   98  H31 UNL     1      -1.712  -3.681   0.951  1.00  0.00           H  
HETATM   99  H32 UNL     1      -2.465  -5.589   0.134  1.00  0.00           H  
HETATM  100  H33 UNL     1      -4.028  -3.600   0.228  1.00  0.00           H  
HETATM  101  H34 UNL     1      -3.357  -3.944  -2.036  1.00  0.00           H  
HETATM  102  H35 UNL     1      -8.199  -0.465   0.342  1.00  0.00           H  
HETATM  103  H36 UNL     1      -6.768  -3.858   1.965  1.00  0.00           H  
HETATM  104  H37 UNL     1      -8.149   0.457   2.438  1.00  0.00           H  
HETATM  105  H38 UNL     1      -7.185  -0.312   4.139  1.00  0.00           H  
HETATM  106  H39 UNL     1      -5.277   0.976   2.661  1.00  0.00           H  
HETATM  107  H40 UNL     1      -6.483   2.781   3.047  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   12
CONECT    3    4    4   68
CONECT    4    5   69
CONECT    5    6    6   11
CONECT    6    7   70
CONECT    7    8    8   71
CONECT    8    9   10
CONECT    9   72
CONECT   10   11   11   73
CONECT   11   74
CONECT   12   13
CONECT   13   14   66   75
CONECT   14   15   59   76
CONECT   15   16
CONECT   16   17   57   77
CONECT   17   18   50   78
CONECT   18   19
CONECT   19   20   20   49
CONECT   20   21   79
CONECT   21   22   22   80
CONECT   22   23   48
CONECT   23   24   24   47
CONECT   24   25   81
CONECT   25   26   26   27
CONECT   27   28   28   46
CONECT   28   29   30
CONECT   29   82
CONECT   30   31   31   83
CONECT   31   32   45
CONECT   32   33
CONECT   33   34   43   84
CONECT   34   35
CONECT   35   36   39   85
CONECT   36   37   37   38
CONECT   38   86
CONECT   39   40   41   87
CONECT   40   88
CONECT   41   42   43   89
CONECT   42   90
CONECT   43   44   91
CONECT   44   92
CONECT   45   46   46   93
CONECT   46   47
CONECT   48   49   49   94
CONECT   49   95
CONECT   50   51
CONECT   51   52   55   96
CONECT   52   53   53   54
CONECT   54   97
CONECT   55   56   57   98
CONECT   56   99
CONECT   57   58  100
CONECT   58  101
CONECT   59   60
CONECT   60   61   64  102
CONECT   61   62   62   63
CONECT   63  103
CONECT   64   65   66  104
CONECT   65  105
CONECT   66   67  106
CONECT   67  107
END

HMDB0038296
     RDKit          3D
Apigenin 4'-[p-coumaroyl-(->2)-glucuronyl-(1->2)-glucuronide] 7-glucuronide
107113  0  0  0  0  0  0  0  0999 V2000
   -6.3454    3.1388   -1.1197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1853    2.2048   -0.9606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5096    2.2014   -1.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0250    3.0960   -2.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3776    2.9857   -2.9457 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1122    1.8246   -2.8444 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4369    1.7652   -3.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0026    2.8497   -3.9492 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3206    2.7761   -4.4510 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2820    4.0198   -4.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9719    4.0679   -3.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7830    1.2013   -0.1549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6094    0.9841    0.5593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1579   -0.4491    0.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1367   -0.7737   -0.3201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1792   -1.5922    0.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7850   -1.1035    0.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9856   -1.4148    1.1934 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2906   -1.1344    1.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1568   -0.4520    0.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4429   -0.2279    1.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9206   -0.6589    2.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3491   -0.5072    2.6902 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7903   -0.7546    3.9608 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1410   -0.6203    4.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5037   -0.8553    5.4695 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0305   -0.2356    3.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3952   -0.0915    3.5947 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9012   -0.3209    4.8250 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2359    0.2898    2.5739 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7390    0.5281    1.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5808    0.9031    0.3040 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3111    1.2075   -1.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8907    2.4089   -1.4333 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2158    2.5042   -1.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9306    3.3112   -2.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1700    3.5224   -1.9843 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2724    3.7967   -3.2079 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9091    1.1891   -0.9494 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2455    1.3932   -1.3145 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3450    0.1181   -1.8246 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9751    0.0708   -3.0764 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8555    0.1371   -1.9674 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2853   -1.1007   -1.6895 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3930    0.3839    1.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4988   -0.0030    2.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2262   -0.1405    1.8064 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0231   -1.3335    3.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7333   -1.5809    2.7610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1717   -1.6415   -1.0936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9361   -2.9835   -0.9876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9353   -3.5802   -2.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1131   -2.8250   -3.3634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7533   -4.9169   -2.5944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9519   -3.6851   -0.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1079   -5.0046   -0.5862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2862   -3.0122   -0.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5253   -3.0160   -1.7032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3219   -1.1820    0.2205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3696   -0.8871    1.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9652   -2.1938    1.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0743   -2.2824    2.0339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3048   -3.4035    1.2423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1792   -0.0312    2.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8128   -0.7369    3.3508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1738    1.0754    2.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7027    2.3412    2.2011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1243    1.3187   -1.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4363    3.9674   -2.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7085    0.9521   -2.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9722    0.8229   -3.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8000    3.5239   -4.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6961    4.8868   -4.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3849    4.9942   -3.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8193    1.7239    0.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8967   -0.8644    1.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4452   -1.7281    1.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6804   -0.0264   -0.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8504   -0.0863   -0.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1533    0.3101    0.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1004   -1.0621    4.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6336   -0.5783    5.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2751    0.4014    2.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2333    1.2653   -1.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3543    3.0623   -0.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8753    4.7073   -3.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9517    0.8494    0.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7513    0.5708   -1.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6229   -0.8611   -1.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8157    0.5573   -3.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5433    0.4331   -2.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2658   -1.6797   -2.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9385    0.5600    0.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3771   -1.6884    4.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0711   -2.1212    3.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0655   -3.2257   -0.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1600   -5.3144   -3.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7120   -3.6807    0.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4646   -5.5892    0.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0276   -3.5998    0.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3565   -3.9437   -2.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1994   -0.4651    0.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7682   -3.8582    1.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1494    0.4570    2.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1848   -0.3122    4.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2769    0.9759    2.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4830    2.7813    3.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
6-({2-[4-({6-carboxy-3-[(6-carboxy-4,5-dihydroxy-3-{[(2E)-3-(4-hydroxyphenyl)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

C₄₂H₄₀O₂₅

Average Molecular Weight

944.752

Monoisotopic Molecular Weight

944.18586683

IUPAC Name

6-({2-[4-({6-carboxy-3-[(6-carboxy-4,5-dihydroxy-3-{[(2E)-3-(4-hydroxyphenyl)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-carboxylic acid

Traditional Name

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

CAS Registry Number

Not Available

SMILES

OC1C(OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(OC3OC(C(O)C(O)C3OC3OC(C(O)C(O)C3OC(=O)\C=C\C3=CC=C(O)C=C3)C(O)=O)C(O)=O)C=C2)OC(C(O)C1O)C(O)=O

InChI Identifier

InChI=1S/C42H40O25/c43-16-6-1-14(2-7-16)3-10-23(46)63-35-29(51)27(49)34(39(58)59)66-42(35)67-36-30(52)28(50)33(38(56)57)65-41(36)60-17-8-4-15(5-9-17)21-13-20(45)24-19(44)11-18(12-22(24)62-21)61-40-31(53)25(47)26(48)32(64-40)37(54)55/h1-13,25-36,40-44,47-53H,(H,54,55)(H,56,57)(H,58,59)/b10-3+

InChI Key

KZBJNNPIVYBZOA-XCVCLJGOSA-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
Oligosaccharide
Flavonoid-7-o-glycoside
4'-hydroxyflavonoid
5-hydroxyflavonoid
Hydroxyflavonoid
Flavone
Phenolic glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Tetracarboxylic acid or derivatives
Cinnamic acid ester
Hydroxycinnamic acid or derivatives
Coumaric acid or derivatives
Cinnamic acid or derivatives
Chromone
O-glycosyl compound
Glycosyl compound
Methoxyphenol
Benzopyran
1-benzopyran
Styrene
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Beta-hydroxy acid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Pyranone
Fatty acid ester
1-hydroxy-4-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Hydroxy acid
Fatty acyl
Pyran
Oxane
Benzenoid
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
Alcohol
Carbonyl group
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Blood (HMDB: HMDB0038296)
Urine (HMDB: HMDB0038296)

Organ

Liver (HMDB: HMDB0038296)
Kidney (HMDB: HMDB0038296)

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0038296)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0038296)

Cellular substructure

Extracellular (HMDB: HMDB0038296)
Cytoplasm (HMDB: HMDB0038296)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038296)

Source

Endogenous

Endogenous (HMDB: HMDB0038296)

Plant

Plant (HMDB: HMDB0038296)
Fabaceae (HMDB: HMDB0038296)

Exogenous

Food

Food (HMDB: HMDB0038296)

Pulse

Pulses (FooDB: FOOD00867)

Not Available

Nutrient (HMDB: HMDB0038296)

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	0.091	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	2.47	ChemAxon
pKa (Strongest Basic)	-5.2	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	24	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	401.95 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	210.77 m³·mol⁻¹	ChemAxon
Polarizability	89.21 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]+	279.247	30932474
DeepCCS	[M-H]-	277.225	30932474
DeepCCS	[M-2H]-	311.094	30932474
DeepCCS	[M+Na]+	285.377	30932474
AllCCS	[M+H]+	271.1	32859911
AllCCS	[M+H-H2O]+	271.6	32859911
AllCCS	[M+NH4]+	270.5	32859911
AllCCS	[M+Na]+	270.4	32859911
AllCCS	[M-H]-	272.4	32859911
AllCCS	[M+Na-2H]-	277.3	32859911
AllCCS	[M+HCOO]-	282.7	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'-[p-coumaroyl-(->2)-glucuronyl-(1->2)-glucuronide] 7-glucuronide 10V, Positive-QTOF	splash10-004j-0200905505-19d9bf3497fa033a55df	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 4'-[p-coumaroyl-(->2)-glucuronyl-(1->2)-glucuronide] 7-glucuronide 20V, Positive-QTOF	splash10-0002-0220903100-8ef7c473e6ac33335fe5	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 4'-[p-coumaroyl-(->2)-glucuronyl-(1->2)-glucuronide] 7-glucuronide 40V, Positive-QTOF	splash10-002b-0420902000-e7942e05cc369abc8e9b	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 4'-[p-coumaroyl-(->2)-glucuronyl-(1->2)-glucuronide] 7-glucuronide 10V, Negative-QTOF	splash10-01oy-0613305974-b4da1d362c2943f12636	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 4'-[p-coumaroyl-(->2)-glucuronyl-(1->2)-glucuronide] 7-glucuronide 20V, Negative-QTOF	splash10-03g1-0902513322-6e723e78c52c2772d456	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 4'-[p-coumaroyl-(->2)-glucuronyl-(1->2)-glucuronide] 7-glucuronide 40V, Negative-QTOF	splash10-03dj-0912311110-eb5f6725e07692f4ba22	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 4'-[p-coumaroyl-(->2)-glucuronyl-(1->2)-glucuronide] 7-glucuronide 10V, Negative-QTOF	splash10-014l-0000000906-c9325629143a018595a8	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 4'-[p-coumaroyl-(->2)-glucuronyl-(1->2)-glucuronide] 7-glucuronide 20V, Negative-QTOF	splash10-014i-0000000900-aa7aa4300568b020a230	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 4'-[p-coumaroyl-(->2)-glucuronyl-(1->2)-glucuronide] 7-glucuronide 40V, Negative-QTOF	splash10-014i-0000000900-b72d29a2fb0d39a12ab5	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 4'-[p-coumaroyl-(->2)-glucuronyl-(1->2)-glucuronide] 7-glucuronide 10V, Positive-QTOF	splash10-014j-0000000904-c776e7a94570a0e06169	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 4'-[p-coumaroyl-(->2)-glucuronyl-(1->2)-glucuronide] 7-glucuronide 20V, Positive-QTOF	splash10-014i-0000000900-34e0f46844711b65c475	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 4'-[p-coumaroyl-(->2)-glucuronyl-(1->2)-glucuronide] 7-glucuronide 40V, Positive-QTOF	splash10-014i-0000000900-34e0f46844711b65c475	2021-09-25	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

FDB017625

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

131752326

PDB ID

Not Available

ChEBI ID

168129

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'-[p-coumaroyl-(->2)-glucuronyl-(1->2)-glucuronide] 7-glucuronide (HMDB0038296)

MOL for HMDB0038296 (Apigenin 4'-[p-coumaroyl-(->2)-glucuronyl-(1->2)-glucuronide] 7-glucuronide)

3D MOL for HMDB0038296 (Apigenin 4'-[p-coumaroyl-(->2)-glucuronyl-(1->2)-glucuronide] 7-glucuronide)

3D SDF for HMDB0038296 (Apigenin 4'-[p-coumaroyl-(->2)-glucuronyl-(1->2)-glucuronide] 7-glucuronide)

3D-SDF for HMDB0038296 (Apigenin 4'-[p-coumaroyl-(->2)-glucuronyl-(1->2)-glucuronide] 7-glucuronide)

PDB for HMDB0038296 (Apigenin 4'-[p-coumaroyl-(->2)-glucuronyl-(1->2)-glucuronide] 7-glucuronide)

3D PDB for HMDB0038296 (Apigenin 4'-[p-coumaroyl-(->2)-glucuronyl-(1->2)-glucuronide] 7-glucuronide)

SMILES for HMDB0038296 (Apigenin 4'-[p-coumaroyl-(->2)-glucuronyl-(1->2)-glucuronide] 7-glucuronide)

INCHI for HMDB0038296 (Apigenin 4'-[p-coumaroyl-(->2)-glucuronyl-(1->2)-glucuronide] 7-glucuronide)

Structure for HMDB0038296 (Apigenin 4'-[p-coumaroyl-(->2)-glucuronyl-(1->2)-glucuronide] 7-glucuronide)

3D Structure for HMDB0038296 (Apigenin 4'-[p-coumaroyl-(->2)-glucuronyl-(1->2)-glucuronide] 7-glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra