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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:26:59 UTC

Update Date

2022-03-07 02:56:23 UTC

HMDB ID

HMDB0039907

Secondary Accession Numbers

HMDB39907

Metabolite Identification

Common Name

Tricin 7-[sinapoyl-(->2)-glucuronyl-(1->2)-glucuronide]

Description

Tricin 7-[sinapoyl-(->2)-glucuronyl-(1->2)-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 Tricin 7-[sinapoyl-(->2)-glucuronyl-(1->2)-glucuronide].

Structure

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


  Mrv0541 05061311292D          

 63 68  0  0  0  0            999 V2000
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    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   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    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   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    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
   -3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    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
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
 14  5  1  0  0  0  0
 14  7  2  0  0  0  0
 14  8  1  0  0  0  0
 15  9  2  0  0  0  0
 15 10  1  0  0  0  0
 16 11  2  0  0  0  0
 16 12  1  0  0  0  0
 17 11  1  0  0  0  0
 18 13  1  0  0  0  0
 19 13  2  0  0  0  0
 19 15  1  0  0  0  0
 20 12  2  0  0  0  0
 21  7  1  0  0  0  0
 22  8  2  0  0  0  0
 23  9  1  0  0  0  0
 24 10  2  0  0  0  0
 25  6  1  0  0  0  0
 26 17  2  0  0  0  0
 26 18  1  0  0  0  0
 26 20  1  0  0  0  0
 27 21  2  0  0  0  0
 27 22  1  0  0  0  0
 28 23  2  0  0  0  0
 28 24  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 33 30  1  0  0  0  0
 34 29  1  0  0  0  0
 35 31  1  0  0  0  0
 36 32  1  0  0  0  0
 37 33  1  0  0  0  0
 38 34  1  0  0  0  0
 39 36  1  0  0  0  0
 40 35  1  0  0  0  0
 41 17  1  0  0  0  0
 42 18  2  0  0  0  0
 43 25  2  0  0  0  0
 44 27  1  0  0  0  0
 45 28  1  0  0  0  0
 46 29  1  0  0  0  0
 47 30  1  0  0  0  0
 48 31  1  0  0  0  0
 49 32  1  0  0  0  0
 50 37  2  0  0  0  0
 51 37  1  0  0  0  0
 52 38  2  0  0  0  0
 53 38  1  0  0  0  0
 54  1  1  0  0  0  0
 54 21  1  0  0  0  0
 55  2  1  0  0  0  0
 55 22  1  0  0  0  0
 56  3  1  0  0  0  0
 56 23  1  0  0  0  0
 57  4  1  0  0  0  0
 57 24  1  0  0  0  0
 58 16  1  0  0  0  0
 58 39  1  0  0  0  0
 59 19  1  0  0  0  0
 59 20  1  0  0  0  0
 60 25  1  0  0  0  0
 60 35  1  0  0  0  0
 61 33  1  0  0  0  0
 61 39  1  0  0  0  0
 62 34  1  0  0  0  0
 62 40  1  0  0  0  0
 63 36  1  0  0  0  0
 63 40  1  0  0  0  0
M  END

HMDB0039907
     RDKit          3D
Tricin 7-[sinapoyl-(->2)-glucuronyl-(1->2)-glucuronide]
103108  0  0  0  0  0  0  0  0999 V2000
   -7.8169   -1.4545    3.4723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6885   -0.3283    4.3278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6043    0.5636    4.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6746    0.3379    3.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6177    1.1891    3.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6316    1.0337    1.9527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6667    0.1454    0.9809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6064    0.0793   -0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6057    0.8858    0.0855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5711   -0.7534   -1.0927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5689   -0.8514   -2.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3068   -2.2461   -2.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6552   -3.0927   -1.6682 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2828   -3.9129   -2.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6307   -3.6988   -1.6929 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8495   -2.5304   -0.9903 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7052   -1.5298   -1.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3957   -1.4917   -2.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2716   -0.4601   -2.8694 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9611   -0.4483   -4.0734 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4710    0.5907   -1.9990 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3310    1.6280   -2.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9471    1.6414   -3.3859 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4501    2.6392   -1.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7602    2.5972   -0.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9065    3.6735    0.8331 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6802    4.7812    0.6403 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7774    5.7572    1.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5686    6.8763    1.4145 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2846    7.0885    0.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0825    5.5949    2.8095 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1754    6.5763    3.8088 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2800    4.4821    3.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6206    4.3955    4.2622 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7885    3.3949    4.7234 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2243    3.5537    2.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9691    1.5902    0.0567 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7940    0.5924   -0.7995 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9370   -0.4444   -0.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9240   -4.8239   -0.8530 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2466   -5.8390   -1.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9508   -6.9276   -1.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3292   -7.9482   -1.7099 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2348   -6.9394    0.3200 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9930   -6.3539   -2.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3459   -6.6179   -3.7455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1197   -5.3422   -2.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8554   -5.5037   -3.5386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6118   -2.8358   -2.6512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1581   -2.3561   -3.8091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3546   -3.1075   -4.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8519   -4.0968   -3.6636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9753   -2.6754   -5.4150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4766   -0.8659   -3.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2347   -0.7766   -2.4461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1637   -0.1917   -3.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2320    1.1747   -3.2437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5208    2.2776    3.8746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4567    2.4990    4.8772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3794    3.5703    5.7513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3764    4.5492    5.7523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5343    1.6143    5.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4697    1.8500    6.0524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1005   -1.2121    2.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6056   -2.1179    3.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8522   -2.0177    3.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7708   -0.5089    2.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7610    1.7115    1.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5087   -0.5444    0.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6973   -0.2126   -1.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9410   -2.2950   -3.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2979   -3.5380   -3.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3517   -3.7999   -2.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2903   -2.2790   -3.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8398   -1.2026   -4.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1087    3.4409   -1.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2476    4.9394   -0.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9347    7.9867    0.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5626    7.2844   -0.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8469    6.1782   -0.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7525    7.3864    3.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8685    2.5056    4.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7593    3.6835    4.9871 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2315    3.0310    5.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6195    2.6743    2.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4065   -0.4342    0.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9318   -5.4189   -2.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6327   -6.6699    1.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7625   -7.3314   -1.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3187   -6.7750   -3.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8298   -5.6858   -1.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4220   -4.8934   -4.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4168   -2.4035   -4.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6413   -3.2721   -5.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061311292D          

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M  END
> <DATABASE_ID>
HMDB0039907

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(\C=C\C(=O)OC2C(OC3C(OC4=CC(O)=C5C(=O)C=C(OC5=C4)C4=CC(OC)=C(O)C(OC)=C4)OC(C(O)C3O)C(O)=O)OC(C(O)C2O)C(O)=O)=CC(OC)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C40H40O23/c1-54-21-7-14(8-22(55-2)27(21)44)5-6-25(43)60-35-31(48)29(46)34(38(52)53)62-40(35)63-36-32(49)30(47)33(37(50)51)61-39(36)58-16-11-17(41)26-18(42)13-19(59-20(26)12-16)15-9-23(56-3)28(45)24(10-15)57-4/h5-13,29-36,39-41,44-49H,1-4H3,(H,50,51)(H,52,53)/b6-5+

> <INCHI_KEY>
TUGAMOQNDVOVML-AATRIKPKSA-N

> <FORMULA>
C40H40O23

> <MOLECULAR_WEIGHT>
888.7318

> <EXACT_MASS>
888.196037586

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
85.12378604749259

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.37

> <JCHEM_LOGP>
1.4079748043333338

> <ALOGPS_LOGS>
-3.61

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.2339526986709473

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.602626751770677

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7327106078170127

> <JCHEM_POLAR_SURFACE_AREA>
342.6500000000001

> <JCHEM_REFRACTIVITY>
204.6078000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.20e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039907
     RDKit          3D
Tricin 7-[sinapoyl-(->2)-glucuronyl-(1->2)-glucuronide]
103108  0  0  0  0  0  0  0  0999 V2000
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    6.5626    7.2844   -0.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8469    6.1782   -0.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8685    2.5056    4.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7593    3.6835    4.9871 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2315    3.0310    5.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6195    2.6743    2.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4065   -0.4342    0.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9318   -5.4189   -2.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6327   -6.6699    1.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7625   -7.3314   -1.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3187   -6.7750   -3.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8298   -5.6858   -1.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6413   -3.2721   -5.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.3367    2.6591    6.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001 -14.630   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.671  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336  -2.310   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       1.334 -10.010   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       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.001  -5.390   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      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       5.335 -12.320   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       2.667 -13.860   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      13.337   0.000   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      10.669  -4.620   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      -1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
CONECT    1   54                                                            
CONECT    2   55                                                            
CONECT    3   56                                                            
CONECT    4   57                                                            
CONECT    5    6   14                                                       
CONECT    6    5   25                                                       
CONECT    7   14   21                                                       
CONECT    8   14   22                                                       
CONECT    9   15   23                                                       
CONECT   10   15   24                                                       
CONECT   11   16   17                                                       
CONECT   12   16   20                                                       
CONECT   13   18   19                                                       
CONECT   14    5    7    8                                                  
CONECT   15    9   10   19                                                  
CONECT   16   11   12   58                                                  
CONECT   17   11   26   41                                                  
CONECT   18   13   26   42                                                  
CONECT   19   13   15   59                                                  
CONECT   20   12   26   59                                                  
CONECT   21    7   27   54                                                  
CONECT   22    8   27   55                                                  
CONECT   23    9   28   56                                                  
CONECT   24   10   28   57                                                  
CONECT   25    6   43   60                                                  
CONECT   26   17   18   20                                                  
CONECT   27   21   22   44                                                  
CONECT   28   23   24   45                                                  
CONECT   29   31   34   46                                                  
CONECT   30   32   33   47                                                  
CONECT   31   29   35   48                                                  
CONECT   32   30   36   49                                                  
CONECT   33   30   37   61                                                  
CONECT   34   29   38   62                                                  
CONECT   35   31   40   60                                                  
CONECT   36   32   39   63                                                  
CONECT   37   33   50   51                                                  
CONECT   38   34   52   53                                                  
CONECT   39   36   58   61                                                  
CONECT   40   35   62   63                                                  
CONECT   41   17                                                            
CONECT   42   18                                                            
CONECT   43   25                                                            
CONECT   44   27                                                            
CONECT   45   28                                                            
CONECT   46   29                                                            
CONECT   47   30                                                            
CONECT   48   31                                                            
CONECT   49   32                                                            
CONECT   50   37                                                            
CONECT   51   37                                                            
CONECT   52   38                                                            
CONECT   53   38                                                            
CONECT   54    1   21                                                       
CONECT   55    2   22                                                       
CONECT   56    3   23                                                       
CONECT   57    4   24                                                       
CONECT   58   16   39                                                       
CONECT   59   19   20                                                       
CONECT   60   25   35                                                       
CONECT   61   33   39                                                       
CONECT   62   34   40                                                       
CONECT   63   36   40                                                       
MASTER        0    0    0    0    0    0    0    0   63    0  136    0
END

COMPND    HMDB0039907
HETATM    1  C1  UNL     1      -7.817  -1.454   3.472  1.00  0.00           C  
HETATM    2  O1  UNL     1      -7.688  -0.328   4.328  1.00  0.00           O  
HETATM    3  C2  UNL     1      -6.604   0.564   4.171  1.00  0.00           C  
HETATM    4  C3  UNL     1      -5.675   0.338   3.167  1.00  0.00           C  
HETATM    5  C4  UNL     1      -4.618   1.189   3.002  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.632   1.034   1.953  1.00  0.00           C  
HETATM    7  C6  UNL     1      -3.667   0.145   0.981  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.606   0.079  -0.029  1.00  0.00           C  
HETATM    9  O2  UNL     1      -1.606   0.886   0.085  1.00  0.00           O  
HETATM   10  O3  UNL     1      -2.571  -0.753  -1.093  1.00  0.00           O  
HETATM   11  C8  UNL     1      -1.569  -0.851  -2.093  1.00  0.00           C  
HETATM   12  C9  UNL     1      -1.307  -2.246  -2.524  1.00  0.00           C  
HETATM   13  O4  UNL     1      -0.655  -3.093  -1.668  1.00  0.00           O  
HETATM   14  C10 UNL     1       0.283  -3.913  -2.263  1.00  0.00           C  
HETATM   15  C11 UNL     1       1.631  -3.699  -1.693  1.00  0.00           C  
HETATM   16  O5  UNL     1       1.849  -2.530  -0.990  1.00  0.00           O  
HETATM   17  C12 UNL     1       2.705  -1.530  -1.347  1.00  0.00           C  
HETATM   18  C13 UNL     1       3.396  -1.492  -2.521  1.00  0.00           C  
HETATM   19  C14 UNL     1       4.272  -0.460  -2.869  1.00  0.00           C  
HETATM   20  O6  UNL     1       4.961  -0.448  -4.073  1.00  0.00           O  
HETATM   21  C15 UNL     1       4.471   0.591  -1.999  1.00  0.00           C  
HETATM   22  C16 UNL     1       5.331   1.628  -2.312  1.00  0.00           C  
HETATM   23  O7  UNL     1       5.947   1.641  -3.386  1.00  0.00           O  
HETATM   24  C17 UNL     1       5.450   2.639  -1.344  1.00  0.00           C  
HETATM   25  C18 UNL     1       4.760   2.597  -0.169  1.00  0.00           C  
HETATM   26  C19 UNL     1       4.906   3.674   0.833  1.00  0.00           C  
HETATM   27  C20 UNL     1       5.680   4.781   0.640  1.00  0.00           C  
HETATM   28  C21 UNL     1       5.777   5.757   1.629  1.00  0.00           C  
HETATM   29  O8  UNL     1       6.569   6.876   1.414  1.00  0.00           O  
HETATM   30  C22 UNL     1       7.285   7.089   0.228  1.00  0.00           C  
HETATM   31  C23 UNL     1       5.082   5.595   2.810  1.00  0.00           C  
HETATM   32  O9  UNL     1       5.175   6.576   3.809  1.00  0.00           O  
HETATM   33  C24 UNL     1       4.280   4.482   3.056  1.00  0.00           C  
HETATM   34  O10 UNL     1       3.621   4.396   4.262  1.00  0.00           O  
HETATM   35  C25 UNL     1       2.789   3.395   4.723  1.00  0.00           C  
HETATM   36  C26 UNL     1       4.224   3.554   2.043  1.00  0.00           C  
HETATM   37  O11 UNL     1       3.969   1.590   0.057  1.00  0.00           O  
HETATM   38  C27 UNL     1       3.794   0.592  -0.800  1.00  0.00           C  
HETATM   39  C28 UNL     1       2.937  -0.444  -0.494  1.00  0.00           C  
HETATM   40  O12 UNL     1       1.924  -4.824  -0.853  1.00  0.00           O  
HETATM   41  C29 UNL     1       2.247  -5.839  -1.739  1.00  0.00           C  
HETATM   42  C30 UNL     1       2.951  -6.928  -1.026  1.00  0.00           C  
HETATM   43  O13 UNL     1       3.329  -7.948  -1.710  1.00  0.00           O  
HETATM   44  O14 UNL     1       3.235  -6.939   0.320  1.00  0.00           O  
HETATM   45  C31 UNL     1       0.993  -6.354  -2.422  1.00  0.00           C  
HETATM   46  O15 UNL     1       1.346  -6.618  -3.745  1.00  0.00           O  
HETATM   47  C32 UNL     1      -0.120  -5.342  -2.328  1.00  0.00           C  
HETATM   48  O16 UNL     1      -0.855  -5.504  -3.539  1.00  0.00           O  
HETATM   49  O17 UNL     1      -2.612  -2.836  -2.651  1.00  0.00           O  
HETATM   50  C33 UNL     1      -3.158  -2.356  -3.809  1.00  0.00           C  
HETATM   51  C34 UNL     1      -4.355  -3.108  -4.252  1.00  0.00           C  
HETATM   52  O18 UNL     1      -4.852  -4.097  -3.664  1.00  0.00           O  
HETATM   53  O19 UNL     1      -4.975  -2.675  -5.415  1.00  0.00           O  
HETATM   54  C35 UNL     1      -3.477  -0.866  -3.606  1.00  0.00           C  
HETATM   55  O20 UNL     1      -4.235  -0.777  -2.446  1.00  0.00           O  
HETATM   56  C36 UNL     1      -2.164  -0.192  -3.395  1.00  0.00           C  
HETATM   57  O21 UNL     1      -2.232   1.175  -3.244  1.00  0.00           O  
HETATM   58  C37 UNL     1      -4.521   2.278   3.875  1.00  0.00           C  
HETATM   59  C38 UNL     1      -5.457   2.499   4.877  1.00  0.00           C  
HETATM   60  O22 UNL     1      -5.379   3.570   5.751  1.00  0.00           O  
HETATM   61  C39 UNL     1      -4.376   4.549   5.752  1.00  0.00           C  
HETATM   62  C40 UNL     1      -6.534   1.614   5.032  1.00  0.00           C  
HETATM   63  O23 UNL     1      -7.470   1.850   6.052  1.00  0.00           O  
HETATM   64  H1  UNL     1      -8.100  -1.212   2.444  1.00  0.00           H  
HETATM   65  H2  UNL     1      -8.606  -2.118   3.889  1.00  0.00           H  
HETATM   66  H3  UNL     1      -6.852  -2.018   3.545  1.00  0.00           H  
HETATM   67  H4  UNL     1      -5.771  -0.509   2.513  1.00  0.00           H  
HETATM   68  H5  UNL     1      -2.761   1.712   1.955  1.00  0.00           H  
HETATM   69  H6  UNL     1      -4.509  -0.544   0.952  1.00  0.00           H  
HETATM   70  H7  UNL     1      -0.697  -0.213  -1.868  1.00  0.00           H  
HETATM   71  H8  UNL     1      -0.941  -2.295  -3.564  1.00  0.00           H  
HETATM   72  H9  UNL     1       0.298  -3.538  -3.345  1.00  0.00           H  
HETATM   73  H10 UNL     1       2.352  -3.800  -2.569  1.00  0.00           H  
HETATM   74  H11 UNL     1       3.290  -2.279  -3.254  1.00  0.00           H  
HETATM   75  H12 UNL     1       4.840  -1.203  -4.750  1.00  0.00           H  
HETATM   76  H13 UNL     1       6.109   3.441  -1.575  1.00  0.00           H  
HETATM   77  H14 UNL     1       6.248   4.939  -0.291  1.00  0.00           H  
HETATM   78  H15 UNL     1       7.935   7.987   0.278  1.00  0.00           H  
HETATM   79  H16 UNL     1       6.563   7.284  -0.609  1.00  0.00           H  
HETATM   80  H17 UNL     1       7.847   6.178  -0.103  1.00  0.00           H  
HETATM   81  H18 UNL     1       5.753   7.386   3.659  1.00  0.00           H  
HETATM   82  H19 UNL     1       2.868   2.506   4.066  1.00  0.00           H  
HETATM   83  H20 UNL     1       1.759   3.684   4.987  1.00  0.00           H  
HETATM   84  H21 UNL     1       3.232   3.031   5.709  1.00  0.00           H  
HETATM   85  H22 UNL     1       3.620   2.674   2.192  1.00  0.00           H  
HETATM   86  H23 UNL     1       2.406  -0.434   0.448  1.00  0.00           H  
HETATM   87  H24 UNL     1       2.932  -5.419  -2.500  1.00  0.00           H  
HETATM   88  H25 UNL     1       2.633  -6.670   1.054  1.00  0.00           H  
HETATM   89  H26 UNL     1       0.763  -7.331  -1.965  1.00  0.00           H  
HETATM   90  H27 UNL     1       2.319  -6.775  -3.847  1.00  0.00           H  
HETATM   91  H28 UNL     1      -0.830  -5.686  -1.552  1.00  0.00           H  
HETATM   92  H29 UNL     1      -0.422  -4.893  -4.218  1.00  0.00           H  
HETATM   93  H30 UNL     1      -2.417  -2.403  -4.643  1.00  0.00           H  
HETATM   94  H31 UNL     1      -5.641  -3.272  -5.927  1.00  0.00           H  
HETATM   95  H32 UNL     1      -4.066  -0.474  -4.456  1.00  0.00           H  
HETATM   96  H33 UNL     1      -4.495  -1.681  -2.103  1.00  0.00           H  
HETATM   97  H34 UNL     1      -1.460  -0.471  -4.186  1.00  0.00           H  
HETATM   98  H35 UNL     1      -3.147   1.382  -2.874  1.00  0.00           H  
HETATM   99  H36 UNL     1      -3.691   2.956   3.743  1.00  0.00           H  
HETATM  100  H37 UNL     1      -4.045   4.815   4.720  1.00  0.00           H  
HETATM  101  H38 UNL     1      -3.522   4.326   6.432  1.00  0.00           H  
HETATM  102  H39 UNL     1      -4.837   5.499   6.147  1.00  0.00           H  
HETATM  103  H40 UNL     1      -7.337   2.659   6.655  1.00  0.00           H  
CONECT    1    2   64   65   66
CONECT    2    3
CONECT    3    4    4   62
CONECT    4    5   67
CONECT    5    6   58   58
CONECT    6    7    7   68
CONECT    7    8   69
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   56   70
CONECT   12   13   49   71
CONECT   13   14
CONECT   14   15   47   72
CONECT   15   16   40   73
CONECT   16   17
CONECT   17   18   18   39
CONECT   18   19   74
CONECT   19   20   21   21
CONECT   20   75
CONECT   21   22   38
CONECT   22   23   23   24
CONECT   24   25   25   76
CONECT   25   26   37
CONECT   26   27   27   36
CONECT   27   28   77
CONECT   28   29   31   31
CONECT   29   30
CONECT   30   78   79   80
CONECT   31   32   33
CONECT   32   81
CONECT   33   34   36   36
CONECT   34   35
CONECT   35   82   83   84
CONECT   36   85
CONECT   37   38
CONECT   38   39   39
CONECT   39   86
CONECT   40   41
CONECT   41   42   45   87
CONECT   42   43   43   44
CONECT   44   88
CONECT   45   46   47   89
CONECT   46   90
CONECT   47   48   91
CONECT   48   92
CONECT   49   50
CONECT   50   51   54   93
CONECT   51   52   52   53
CONECT   53   94
CONECT   54   55   56   95
CONECT   55   96
CONECT   56   57   97
CONECT   57   98
CONECT   58   59   99
CONECT   59   60   62   62
CONECT   60   61
CONECT   61  100  101  102
CONECT   62   63
CONECT   63  103
END

HMDB0039907
     RDKit          3D
Tricin 7-[sinapoyl-(->2)-glucuronyl-(1->2)-glucuronide]
103108  0  0  0  0  0  0  0  0999 V2000
   -7.8169   -1.4545    3.4723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6885   -0.3283    4.3278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6043    0.5636    4.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6746    0.3379    3.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6177    1.1891    3.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6316    1.0337    1.9527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6667    0.1454    0.9809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6064    0.0793   -0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6057    0.8858    0.0855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5711   -0.7534   -1.0927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5689   -0.8514   -2.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3068   -2.2461   -2.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6552   -3.0927   -1.6682 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2828   -3.9129   -2.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6307   -3.6988   -1.6929 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8495   -2.5304   -0.9903 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7052   -1.5298   -1.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3957   -1.4917   -2.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2716   -0.4601   -2.8694 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9611   -0.4483   -4.0734 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4710    0.5907   -1.9990 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3310    1.6280   -2.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9471    1.6414   -3.3859 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4501    2.6392   -1.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7602    2.5972   -0.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9065    3.6735    0.8331 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6802    4.7812    0.6403 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7774    5.7572    1.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5686    6.8763    1.4145 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2846    7.0885    0.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0825    5.5949    2.8095 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1754    6.5763    3.8088 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2800    4.4821    3.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6206    4.3955    4.2622 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7885    3.3949    4.7234 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2243    3.5537    2.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9691    1.5902    0.0567 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7940    0.5924   -0.7995 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9370   -0.4444   -0.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9240   -4.8239   -0.8530 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2466   -5.8390   -1.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9508   -6.9276   -1.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3292   -7.9482   -1.7099 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2348   -6.9394    0.3200 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9930   -6.3539   -2.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3459   -6.6179   -3.7455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1197   -5.3422   -2.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8554   -5.5037   -3.5386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6118   -2.8358   -2.6512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1581   -2.3561   -3.8091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3546   -3.1075   -4.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8519   -4.0968   -3.6636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9753   -2.6754   -5.4150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4766   -0.8659   -3.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2347   -0.7766   -2.4461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1637   -0.1917   -3.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2320    1.1747   -3.2437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5208    2.2776    3.8746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4567    2.4990    4.8772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3794    3.5703    5.7513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3764    4.5492    5.7523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5343    1.6143    5.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4697    1.8500    6.0524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1005   -1.2121    2.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6056   -2.1179    3.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8522   -2.0177    3.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7708   -0.5089    2.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7610    1.7115    1.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5087   -0.5444    0.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6973   -0.2126   -1.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9410   -2.2950   -3.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2979   -3.5380   -3.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3517   -3.7999   -2.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2903   -2.2790   -3.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8398   -1.2026   -4.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1087    3.4409   -1.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2476    4.9394   -0.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9347    7.9867    0.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5626    7.2844   -0.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8469    6.1782   -0.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7525    7.3864    3.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8685    2.5056    4.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7593    3.6835    4.9871 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2315    3.0310    5.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6195    2.6743    2.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4065   -0.4342    0.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9318   -5.4189   -2.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6327   -6.6699    1.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7625   -7.3314   -1.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3187   -6.7750   -3.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8298   -5.6858   -1.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4220   -4.8934   -4.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4168   -2.4035   -4.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6413   -3.2721   -5.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0656   -0.4736   -4.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4954   -1.6813   -2.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4600   -0.4708   -4.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1475    1.3817   -2.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6914    2.9560    3.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0448    4.8153    4.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5224    4.3261    6.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8366    5.4990    6.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3367    2.6591    6.6549 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
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
6-[(6-Carboxy-4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-3-yl)oxy]-3,4-dihydroxy-5-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}oxane-2-carboxylate	HMDB

Chemical Formula

C₄₀H₄₀O₂₃

Average Molecular Weight

888.7318

Monoisotopic Molecular Weight

888.196037586

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

COC1=CC(\C=C\C(=O)OC2C(OC3C(OC4=CC(O)=C5C(=O)C=C(OC5=C4)C4=CC(OC)=C(O)C(OC)=C4)OC(C(O)C3O)C(O)=O)OC(C(O)C2O)C(O)=O)=CC(OC)=C1O

InChI Identifier

InChI=1S/C40H40O23/c1-54-21-7-14(8-22(55-2)27(21)44)5-6-25(43)60-35-31(48)29(46)34(38(52)53)62-40(35)63-36-32(49)30(47)33(37(50)51)61-39(36)58-16-11-17(41)26-18(42)13-19(59-20(26)12-16)15-9-23(56-3)28(45)24(10-15)57-4/h5-13,29-36,39-41,44-49H,1-4H3,(H,50,51)(H,52,53)/b6-5+

InChI Key

TUGAMOQNDVOVML-AATRIKPKSA-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
3p-methoxyflavonoid-skeleton
Flavone
Hydroxyflavonoid
5-hydroxyflavonoid
4'-hydroxyflavonoid
Phenolic glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Cinnamic acid ester
Hydroxycinnamic acid or derivatives
Coumaric acid or derivatives
Cinnamic acid or derivatives
O-glycosyl compound
Disaccharide
Chromone
Glycosyl compound
M-dimethoxybenzene
1-benzopyran
Methoxyphenol
Benzopyran
Dimethoxybenzene
Tricarboxylic acid or derivatives
Phenoxy compound
Anisole
Methoxybenzene
Styrene
Phenol ether
Beta-hydroxy acid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
Phenol
Pyranone
Fatty acid ester
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Pyran
Oxane
Hydroxy acid
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Ether
Acetal
Carboxylic acid
Carbonyl group
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Alcohol
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Blood (HMDB: HMDB0039907)
Urine (HMDB: HMDB0039907)

Organ

Liver (HMDB: HMDB0039907)
Kidney (HMDB: HMDB0039907)

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0039907)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0039907)

Cellular substructure

Extracellular (HMDB: HMDB0039907)
Cytoplasm (HMDB: HMDB0039907)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039907)

Source

Endogenous

Endogenous (HMDB: HMDB0039907)

Plant

Plant (HMDB: HMDB0039907)
Fabaceae (HMDB: HMDB0039907)

Exogenous

Food

Food (HMDB: HMDB0039907)

Pulse

Pulses (FooDB: FOOD00867)

Not Available

Nutrient (HMDB: HMDB0039907)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	227 - 228 °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	0.22 g/L	ALOGPS
logP	2.37	ALOGPS
logP	1.41	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	2.6	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	22	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	342.65 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	204.61 m³·mol⁻¹	ChemAxon
Polarizability	85.12 Å³	ChemAxon
Number of Rings	6	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]+	276.466	30932474
DeepCCS	[M-H]-	274.571	30932474
DeepCCS	[M-2H]-	308.402	30932474
DeepCCS	[M+Na]+	282.422	30932474
AllCCS	[M+H]+	274.5	32859911
AllCCS	[M+H-H2O]+	274.7	32859911
AllCCS	[M+NH4]+	274.3	32859911
AllCCS	[M+Na]+	274.3	32859911
AllCCS	[M-H]-	279.7	32859911
AllCCS	[M+Na-2H]-	284.5	32859911
AllCCS	[M+HCOO]-	289.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Tricin 7-[sinapoyl-(->2)-glucuronyl-(1->2)-glucuronide]	COC1=CC(\C=C\C(=O)OC2C(OC3C(OC4=CC(O)=C5C(=O)C=C(OC5=C4)C4=CC(OC)=C(O)C(OC)=C4)OC(C(O)C3O)C(O)=O)OC(C(O)C2O)C(O)=O)=CC(OC)=C1O	9396.0	Standard polar	33892256
Tricin 7-[sinapoyl-(->2)-glucuronyl-(1->2)-glucuronide]	COC1=CC(\C=C\C(=O)OC2C(OC3C(OC4=CC(O)=C5C(=O)C=C(OC5=C4)C4=CC(OC)=C(O)C(OC)=C4)OC(C(O)C3O)C(O)=O)OC(C(O)C2O)C(O)=O)=CC(OC)=C1O	6388.1	Standard non polar	33892256
Tricin 7-[sinapoyl-(->2)-glucuronyl-(1->2)-glucuronide]	COC1=CC(\C=C\C(=O)OC2C(OC3C(OC4=CC(O)=C5C(=O)C=C(OC5=C4)C4=CC(OC)=C(O)C(OC)=C4)OC(C(O)C3O)C(O)=O)OC(C(O)C2O)C(O)=O)=CC(OC)=C1O	7717.7	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricin 7-[sinapoyl-(->2)-glucuronyl-(1->2)-glucuronide] 10V, Positive-QTOF	splash10-0540-0039543060-b9f23708ad370a2f97d5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricin 7-[sinapoyl-(->2)-glucuronyl-(1->2)-glucuronide] 20V, Positive-QTOF	splash10-001i-0109210000-2ab7bf96b9aa058f8d81	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricin 7-[sinapoyl-(->2)-glucuronyl-(1->2)-glucuronide] 40V, Positive-QTOF	splash10-001i-0319000000-32eb9def1c253099de9d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricin 7-[sinapoyl-(->2)-glucuronyl-(1->2)-glucuronide] 10V, Negative-QTOF	splash10-05br-0069233270-5fd08ca089a7630e72d6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricin 7-[sinapoyl-(->2)-glucuronyl-(1->2)-glucuronide] 20V, Negative-QTOF	splash10-05di-0259211020-1ed64164e238ffdd316e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricin 7-[sinapoyl-(->2)-glucuronyl-(1->2)-glucuronide] 40V, Negative-QTOF	splash10-076r-1298100000-76520e5c63cfeea538ee	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricin 7-[sinapoyl-(->2)-glucuronyl-(1->2)-glucuronide] 10V, Negative-QTOF	splash10-004r-0009000060-db094d3130b850b74ab2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricin 7-[sinapoyl-(->2)-glucuronyl-(1->2)-glucuronide] 20V, Negative-QTOF	splash10-004i-0009000000-e320e5658aba8afccb33	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricin 7-[sinapoyl-(->2)-glucuronyl-(1->2)-glucuronide] 40V, Negative-QTOF	splash10-004i-0009000000-4d2fa5fce0765e334b97	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricin 7-[sinapoyl-(->2)-glucuronyl-(1->2)-glucuronide] 10V, Positive-QTOF	splash10-001r-0009000040-33c7ad92a05e2b1e04d6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricin 7-[sinapoyl-(->2)-glucuronyl-(1->2)-glucuronide] 20V, Positive-QTOF	splash10-001i-0009000000-6e7c1f722f7f2751ab68	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricin 7-[sinapoyl-(->2)-glucuronyl-(1->2)-glucuronide] 40V, Positive-QTOF	splash10-001i-0009000000-6e7c1f722f7f2751ab68	2021-09-23	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

FDB019568

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

131752755

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 Tricin 7-[sinapoyl-(->2)-glucuronyl-(1->2)-glucuronide] (HMDB0039907)

MOL for HMDB0039907 (Tricin 7-[sinapoyl-(->2)-glucuronyl-(1->2)-glucuronide])

3D MOL for HMDB0039907 (Tricin 7-[sinapoyl-(->2)-glucuronyl-(1->2)-glucuronide])

3D SDF for HMDB0039907 (Tricin 7-[sinapoyl-(->2)-glucuronyl-(1->2)-glucuronide])

3D-SDF for HMDB0039907 (Tricin 7-[sinapoyl-(->2)-glucuronyl-(1->2)-glucuronide])

PDB for HMDB0039907 (Tricin 7-[sinapoyl-(->2)-glucuronyl-(1->2)-glucuronide])

3D PDB for HMDB0039907 (Tricin 7-[sinapoyl-(->2)-glucuronyl-(1->2)-glucuronide])

SMILES for HMDB0039907 (Tricin 7-[sinapoyl-(->2)-glucuronyl-(1->2)-glucuronide])

INCHI for HMDB0039907 (Tricin 7-[sinapoyl-(->2)-glucuronyl-(1->2)-glucuronide])

Structure for HMDB0039907 (Tricin 7-[sinapoyl-(->2)-glucuronyl-(1->2)-glucuronide])

3D Structure for HMDB0039907 (Tricin 7-[sinapoyl-(->2)-glucuronyl-(1->2)-glucuronide])

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra