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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:48:27 UTC

Update Date

2022-03-07 02:56:54 UTC

HMDB ID

HMDB0041153

Secondary Accession Numbers

HMDB41153

Metabolite Identification

Common Name

Cyanidin 3-(6-feruloylglucoside) 5-(6-malonylglucoside)

Description

Cyanidin 3-(6-feruloylglucoside) 5-(6-malonylglucoside) belongs to the class of organic compounds known as flavonoid 3-o-p-coumaroyl glycosides. These are flavonoid 3-O-glycosides where the carbohydrate moiety is esterified with a p-coumaric acid. P-coumaric acid is an organic derivative of cinnamic acid, that carries a hydroxyl group at the 4-position of the benzene ring. Cyanidin 3-(6-feruloylglucoside) 5-(6-malonylglucoside) has been detected, but not quantified in, herbs and spices. This could make cyanidin 3-(6-feruloylglucoside) 5-(6-malonylglucoside) a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Cyanidin 3-(6-feruloylglucoside) 5-(6-malonylglucoside).

Structure

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


  Mrv0541 05061312252D          

 62 67  0  0  0  0            999 V2000
    0.0000    8.2500    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
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    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
    5.0013   -1.2375    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    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
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    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
    2.1434   -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
    0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    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
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    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
    5.0013    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
    0.7145    1.2375    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
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    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
   -1.4289    0.8250    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
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    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
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  2  2  0  0  0  0
  6  4  2  0  0  0  0
  7  3  2  0  0  0  0
 16  2  1  0  0  0  0
 16  3  1  0  0  0  0
 16  8  2  0  0  0  0
 17  4  1  0  0  0  0
 17  9  2  0  0  0  0
 18 10  2  0  0  0  0
 18 11  1  0  0  0  0
 19 12  2  0  0  0  0
 20  6  1  0  0  0  0
 21  5  1  0  0  0  0
 22  9  1  0  0  0  0
 22 20  2  0  0  0  0
 23 10  1  0  0  0  0
 23 19  1  0  0  0  0
 24 11  2  0  0  0  0
 24 19  1  0  0  0  0
 25  8  1  0  0  0  0
 25 21  2  0  0  0  0
 26 12  1  0  0  0  0
 27 14  1  0  0  0  0
 28 15  1  0  0  0  0
 29 13  1  0  0  0  0
  7 30  1  0  0  0  0
 31 13  1  0  0  0  0
 32 27  1  0  0  0  0
 33 28  1  0  0  0  0
 34 33  1  0  0  0  0
 35 32  1  0  0  0  0
 36 34  1  0  0  0  0
 37 35  1  0  0  0  0
 38 17  1  0  0  0  0
 38 26  2  0  0  0  0
 39 36  1  0  0  0  0
 40 37  1  0  0  0  0
 41 18  1  0  0  0  0
 42 20  1  0  0  0  0
 43 21  1  0  0  0  0
 44 22  1  0  0  0  0
 45 29  2  0  0  0  0
 46 29  1  0  0  0  0
 47 30  2  0  0  0  0
 48 31  2  0  0  0  0
 49 32  1  0  0  0  0
 50 33  1  0  0  0  0
 51 34  1  0  0  0  0
 52 35  1  0  0  0  0
 53 36  1  0  0  0  0
 54 37  1  0  0  0  0
 55  1  1  0  0  0  0
 55 25  1  0  0  0  0
 56 14  1  0  0  0  0
 56 30  1  0  0  0  0
 57 15  1  0  0  0  0
 57 31  1  0  0  0  0
 58 23  2  0  0  0  0
 58 38  1  0  0  0  0
 59 24  1  0  0  0  0
 59 39  1  0  0  0  0
 60 26  1  0  0  0  0
 60 40  1  0  0  0  0
 61 28  1  0  0  0  0
 61 39  1  0  0  0  0
 62 27  1  0  0  0  0
 62 40  1  0  0  0  0
M  CHG  1  58   1
M  END

HMDB0041153
     RDKit          3D
Cyanidin 3-(6-feruloylglucoside) 5-(6-malonylglucoside)
103108  0  0  0  0  0  0  0  0999 V2000
   -9.0090    5.5827    0.7259 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2115    4.9267    1.1216 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2526    3.5734    1.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1310    2.7468    1.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1694    1.3935    1.5406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9837    0.5468    1.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7893    0.9642    1.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6776    0.0079    1.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8965   -1.1763    1.2956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4076    0.3959    0.6467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3186   -0.5035    0.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0699    0.2369    0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9445   -0.4963    0.0608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8664   -1.4403   -0.9744 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2475   -2.1314   -0.9346 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3487   -2.8188   -0.8953 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5788   -2.0617   -0.8235 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7765   -2.6859   -0.7667 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9787   -1.9590   -0.6909 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8182   -0.5914   -0.6839 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8627    0.3000   -0.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5662    1.2887    0.3976 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5782    2.2223    0.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9062    2.5436    1.9480 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7922    3.0717    2.6067 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1856    4.2501    2.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6499    4.9020    1.2789 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9807    4.8032    2.9607 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3314    5.7876    3.9869 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6619    5.3908    5.1316 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3098    7.1512    3.7324 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8600    1.8011   -0.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7290    2.9023   -0.1034 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6451    1.5308   -1.6568 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9391    2.6070   -2.4596 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2026    1.0396   -1.8363 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4193    2.1834   -1.9934 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1697   -2.6359   -0.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2245   -4.0297   -0.6414 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4735   -4.6567   -0.5774 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0510   -4.7214   -0.7154 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8290   -4.0606   -0.7777 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7131   -4.7053   -0.8452 O   0  0  0  0  0  3  0  0  0  0  0  0
    1.4816   -4.1990   -0.9062 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3791   -5.1421   -0.9749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8748   -4.8943   -1.4057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8970   -5.8436   -1.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6612   -7.0955   -0.8470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6782   -8.0415   -0.7916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3864   -7.3648   -0.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1522   -8.6348    0.1034 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6124   -6.4221   -0.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1985   -0.7970   -2.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0951   -0.1355   -2.7904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3733    0.1029   -2.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5439   -0.6823   -2.4177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4064    0.9985   -1.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6156    2.1278   -1.2683 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3845    0.8519    1.9163 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4899    1.6476    2.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4544    3.0146    1.7580 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6212    3.7677    1.8821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4557    5.0159   -0.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2444    6.6176    0.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3398    5.6899    1.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2098    3.2434    0.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1265   -0.5136    1.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6487    2.0049    0.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5819   -1.2854   -0.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1561   -1.0504    1.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9036    1.0175    0.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7834   -2.0851   -0.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5132   -1.0006   -0.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8155   -0.1688   -0.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2347    3.1316   -0.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7515    3.2322    2.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2207    1.5764    2.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3983    3.9936    3.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3211    5.3105    2.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1453    7.7419    3.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3849    0.9775    0.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4472    2.7727    0.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3442    0.7006   -1.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7946    2.4713   -2.9719 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2127    0.3941   -2.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5964    1.9263   -2.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0772   -2.0829   -0.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9337   -4.8522   -1.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0759   -5.7882   -0.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0772   -3.9419   -1.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8662   -5.5292   -1.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5906   -7.7729   -1.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7551   -8.9216    0.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6090   -6.6470   -0.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3693   -1.6855   -3.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0107   -0.1366   -3.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
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 58100  1  0
 59101  1  0
 60102  1  0
 62103  1  0
M  CHG  1  43   1
M  END


  Mrv0541 05061312252D          

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 62 27  1  0  0  0  0
 62 40  1  0  0  0  0
M  CHG  1  58   1
M  END
> <DATABASE_ID>
HMDB0041153

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=CC(\C=C\C(=O)OCC2OC(OC3=C([O+]=C4C=C(O)C=C(OC5OC(COC(=O)CC(O)=O)C(O)C(O)C5O)C4=C3)C3=CC(O)=C(O)C=C3)C(O)C(O)C2O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C40H40O22/c1-55-25-8-16(2-5-21(25)43)3-7-30(47)56-14-27-32(49)35(52)37(54)40(62-27)60-26-12-19-23(58-38(26)17-4-6-20(42)22(44)9-17)10-18(41)11-24(19)59-39-36(53)34(51)33(50)28(61-39)15-57-31(48)13-29(45)46/h2-12,27-28,32-37,39-40,49-54H,13-15H2,1H3,(H4-,41,42,43,44,45,46,47)/p+1

> <INCHI_KEY>
MWFHUILXIXNBKO-UHFFFAOYSA-O

> <FORMULA>
C40H41O22

> <MOLECULAR_WEIGHT>
873.7403

> <EXACT_MASS>
873.208947996

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
82.79962126070718

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[(6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-2-(3,4-dihydroxyphenyl)-7-hydroxy-3-{[3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium

> <ALOGPS_LOGP>
1.69

> <JCHEM_LOGP>
1.1731999999999976

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.648128956262117

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3241422428724627

> <JCHEM_PKA_STRONGEST_BASIC>
-3.67896969579464

> <JCHEM_POLAR_SURFACE_AREA>
351.49000000000007

> <JCHEM_REFRACTIVITY>
211.90930000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-2-(3,4-dihydroxyphenyl)-7-hydroxy-3-{[3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041153
     RDKit          3D
Cyanidin 3-(6-feruloylglucoside) 5-(6-malonylglucoside)
103108  0  0  0  0  0  0  0  0999 V2000
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  -10.2526    3.5734    1.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.9837    0.5468    1.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7893    0.9642    1.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8290   -4.0606   -0.7777 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3791   -5.1421   -0.9749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8748   -4.8943   -1.4057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8970   -5.8436   -1.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6612   -7.0955   -0.8470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6782   -8.0415   -0.7916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3864   -7.3648   -0.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1522   -8.6348    0.1034 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6124   -6.4221   -0.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1985   -0.7970   -2.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0951   -0.1355   -2.7904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3733    0.1029   -2.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5439   -0.6823   -2.4177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4064    0.9985   -1.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6156    2.1278   -1.2683 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3845    0.8519    1.9163 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4899    1.6476    2.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4544    3.0146    1.7580 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6212    3.7677    1.8821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4557    5.0159   -0.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2444    6.6176    0.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3398    5.6899    1.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2098    3.2434    0.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1265   -0.5136    1.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6487    2.0049    0.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5819   -1.2854   -0.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1561   -1.0504    1.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9036    1.0175    0.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7834   -2.0851   -0.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5132   -1.0006   -0.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8155   -0.1688   -0.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2347    3.1316   -0.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7515    3.2322    2.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2207    1.5764    2.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3983    3.9936    3.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3211    5.3105    2.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1453    7.7419    3.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3849    0.9775    0.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4472    2.7727    0.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3442    0.7006   -1.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7946    2.4713   -2.9719 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2127    0.3941   -2.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5964    1.9263   -2.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0772   -2.0829   -0.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9337   -4.8522   -1.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0759   -5.7882   -0.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0772   -3.9419   -1.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8662   -5.5292   -1.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5906   -7.7729   -1.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7551   -8.9216    0.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6090   -6.6470   -0.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3693   -1.6855   -3.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0107   -0.1366   -3.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3650    0.6994   -3.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7417   -0.9395   -3.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4578    1.3607   -0.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9569    2.0270   -2.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4438   -0.2264    2.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4384    1.2369    2.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6270    4.7512    1.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 23 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 19 38  1  0
 38 39  2  0
 39 40  1  0
 39 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 50 52  2  0
 14 53  1  0
 53 54  1  0
 53 55  1  0
 55 56  1  0
 55 57  1  0
 57 58  1  0
  5 59  2  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 61  3  1  0
 57 12  1  0
 44 16  1  0
 52 45  1  0
 42 18  1  0
 36 21  1  0
  1 63  1  0
  1 64  1  0
  1 65  1  0
  4 66  1  0
  6 67  1  0
  7 68  1  0
 11 69  1  0
 11 70  1  0
 12 71  1  0
 14 72  1  0
 17 73  1  0
 21 74  1  0
 23 75  1  0
 24 76  1  0
 24 77  1  0
 28 78  1  0
 28 79  1  0
 31 80  1  0
 32 81  1  0
 33 82  1  0
 34 83  1  0
 35 84  1  0
 36 85  1  0
 37 86  1  0
 38 87  1  0
 40 88  1  0
 41 89  1  0
 46 90  1  0
 47 91  1  0
 49 92  1  0
 51 93  1  0
 52 94  1  0
 53 95  1  0
 54 96  1  0
 55 97  1  0
 56 98  1  0
 57 99  1  0
 58100  1  0
 59101  1  0
 60102  1  0
 62103  1  0
M  CHG  1  43   1
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       0.000  15.400   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  13.090   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001   8.470   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       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667  13.860   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.334  13.090   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.667  10.780   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.336   2.310   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       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       2.667  15.400   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -4.001  11.550   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -1.334  11.550   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       0.000   9.240   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      10.669   4.620   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       0.000  13.860   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+1
HETATM   59  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
CONECT    1   55                                                            
CONECT    2    5   16                                                       
CONECT    3    7   16                                                       
CONECT    4    6   17                                                       
CONECT    5    2   21                                                       
CONECT    6    4   20                                                       
CONECT    7    3   30                                                       
CONECT    8   16   25                                                       
CONECT    9   17   22                                                       
CONECT   10   18   23                                                       
CONECT   11   18   24                                                       
CONECT   12   19   26                                                       
CONECT   13   29   31                                                       
CONECT   14   27   56                                                       
CONECT   15   28   57                                                       
CONECT   16    2    3    8                                                  
CONECT   17    4    9   38                                                  
CONECT   18   10   11   41                                                  
CONECT   19   12   23   24                                                  
CONECT   20    6   22   42                                                  
CONECT   21    5   25   43                                                  
CONECT   22    9   20   44                                                  
CONECT   23   10   19   58                                                  
CONECT   24   11   19   59                                                  
CONECT   25    8   21   55                                                  
CONECT   26   12   38   60                                                  
CONECT   27   14   32   62                                                  
CONECT   28   15   33   61                                                  
CONECT   29   13   45   46                                                  
CONECT   30    7   47   56                                                  
CONECT   31   13   48   57                                                  
CONECT   32   27   35   49                                                  
CONECT   33   28   34   50                                                  
CONECT   34   33   36   51                                                  
CONECT   35   32   37   52                                                  
CONECT   36   34   39   53                                                  
CONECT   37   35   40   54                                                  
CONECT   38   17   26   58                                                  
CONECT   39   36   59   61                                                  
CONECT   40   37   60   62                                                  
CONECT   41   18                                                            
CONECT   42   20                                                            
CONECT   43   21                                                            
CONECT   44   22                                                            
CONECT   45   29                                                            
CONECT   46   29                                                            
CONECT   47   30                                                            
CONECT   48   31                                                            
CONECT   49   32                                                            
CONECT   50   33                                                            
CONECT   51   34                                                            
CONECT   52   35                                                            
CONECT   53   36                                                            
CONECT   54   37                                                            
CONECT   55    1   25                                                       
CONECT   56   14   30                                                       
CONECT   57   15   31                                                       
CONECT   58   23   38                                                       
CONECT   59   24   39                                                       
CONECT   60   26   40                                                       
CONECT   61   28   39                                                       
CONECT   62   27   40                                                       
MASTER        0    0    0    0    0    0    0    0   62    0  134    0
END

COMPND    HMDB0041153
HETATM    1  C1  UNL     1      -9.009   5.583   0.726  1.00  0.00           C  
HETATM    2  O1  UNL     1     -10.211   4.927   1.122  1.00  0.00           O  
HETATM    3  C2  UNL     1     -10.253   3.573   1.382  1.00  0.00           C  
HETATM    4  C3  UNL     1      -9.131   2.747   1.281  1.00  0.00           C  
HETATM    5  C4  UNL     1      -9.169   1.394   1.541  1.00  0.00           C  
HETATM    6  C5  UNL     1      -7.984   0.547   1.434  1.00  0.00           C  
HETATM    7  C6  UNL     1      -6.789   0.964   1.081  1.00  0.00           C  
HETATM    8  C7  UNL     1      -5.678   0.008   1.013  1.00  0.00           C  
HETATM    9  O2  UNL     1      -5.896  -1.176   1.296  1.00  0.00           O  
HETATM   10  O3  UNL     1      -4.408   0.396   0.647  1.00  0.00           O  
HETATM   11  C8  UNL     1      -3.319  -0.503   0.580  1.00  0.00           C  
HETATM   12  C9  UNL     1      -2.070   0.237   0.145  1.00  0.00           C  
HETATM   13  O4  UNL     1      -0.944  -0.496   0.061  1.00  0.00           O  
HETATM   14  C10 UNL     1      -0.866  -1.440  -0.974  1.00  0.00           C  
HETATM   15  O5  UNL     1       0.248  -2.131  -0.935  1.00  0.00           O  
HETATM   16  C11 UNL     1       1.349  -2.819  -0.895  1.00  0.00           C  
HETATM   17  C12 UNL     1       2.579  -2.062  -0.824  1.00  0.00           C  
HETATM   18  C13 UNL     1       3.776  -2.686  -0.767  1.00  0.00           C  
HETATM   19  C14 UNL     1       4.979  -1.959  -0.691  1.00  0.00           C  
HETATM   20  O6  UNL     1       4.818  -0.591  -0.684  1.00  0.00           O  
HETATM   21  C15 UNL     1       5.863   0.300  -0.542  1.00  0.00           C  
HETATM   22  O7  UNL     1       5.566   1.289   0.398  1.00  0.00           O  
HETATM   23  C16 UNL     1       6.578   2.222   0.493  1.00  0.00           C  
HETATM   24  C17 UNL     1       6.906   2.544   1.948  1.00  0.00           C  
HETATM   25  O8  UNL     1       5.792   3.072   2.607  1.00  0.00           O  
HETATM   26  C18 UNL     1       5.186   4.250   2.246  1.00  0.00           C  
HETATM   27  O9  UNL     1       5.650   4.902   1.279  1.00  0.00           O  
HETATM   28  C19 UNL     1       3.981   4.803   2.961  1.00  0.00           C  
HETATM   29  C20 UNL     1       4.331   5.788   3.987  1.00  0.00           C  
HETATM   30  O10 UNL     1       4.662   5.391   5.132  1.00  0.00           O  
HETATM   31  O11 UNL     1       4.310   7.151   3.732  1.00  0.00           O  
HETATM   32  C21 UNL     1       7.860   1.801  -0.176  1.00  0.00           C  
HETATM   33  O12 UNL     1       8.729   2.902  -0.103  1.00  0.00           O  
HETATM   34  C22 UNL     1       7.645   1.531  -1.657  1.00  0.00           C  
HETATM   35  O13 UNL     1       7.939   2.607  -2.460  1.00  0.00           O  
HETATM   36  C23 UNL     1       6.203   1.040  -1.836  1.00  0.00           C  
HETATM   37  O14 UNL     1       5.419   2.183  -1.993  1.00  0.00           O  
HETATM   38  C24 UNL     1       6.170  -2.636  -0.630  1.00  0.00           C  
HETATM   39  C25 UNL     1       6.225  -4.030  -0.641  1.00  0.00           C  
HETATM   40  O15 UNL     1       7.474  -4.657  -0.577  1.00  0.00           O  
HETATM   41  C26 UNL     1       5.051  -4.721  -0.715  1.00  0.00           C  
HETATM   42  C27 UNL     1       3.829  -4.061  -0.778  1.00  0.00           C  
HETATM   43  O16 UNL     1       2.713  -4.705  -0.845  1.00  0.00           O1+
HETATM   44  C28 UNL     1       1.482  -4.199  -0.906  1.00  0.00           C  
HETATM   45  C29 UNL     1       0.379  -5.142  -0.975  1.00  0.00           C  
HETATM   46  C30 UNL     1      -0.875  -4.894  -1.406  1.00  0.00           C  
HETATM   47  C31 UNL     1      -1.897  -5.844  -1.350  1.00  0.00           C  
HETATM   48  C32 UNL     1      -1.661  -7.095  -0.847  1.00  0.00           C  
HETATM   49  O17 UNL     1      -2.678  -8.042  -0.792  1.00  0.00           O  
HETATM   50  C33 UNL     1      -0.386  -7.365  -0.406  1.00  0.00           C  
HETATM   51  O18 UNL     1      -0.152  -8.635   0.103  1.00  0.00           O  
HETATM   52  C34 UNL     1       0.612  -6.422  -0.464  1.00  0.00           C  
HETATM   53  C35 UNL     1      -1.198  -0.797  -2.317  1.00  0.00           C  
HETATM   54  O19 UNL     1      -0.095  -0.135  -2.790  1.00  0.00           O  
HETATM   55  C36 UNL     1      -2.373   0.103  -2.314  1.00  0.00           C  
HETATM   56  O20 UNL     1      -3.544  -0.682  -2.418  1.00  0.00           O  
HETATM   57  C37 UNL     1      -2.406   0.998  -1.122  1.00  0.00           C  
HETATM   58  O21 UNL     1      -1.616   2.128  -1.268  1.00  0.00           O  
HETATM   59  C38 UNL     1     -10.385   0.852   1.916  1.00  0.00           C  
HETATM   60  C39 UNL     1     -11.490   1.648   2.019  1.00  0.00           C  
HETATM   61  C40 UNL     1     -11.454   3.015   1.758  1.00  0.00           C  
HETATM   62  O22 UNL     1     -12.621   3.768   1.882  1.00  0.00           O  
HETATM   63  H1  UNL     1      -8.456   5.016  -0.045  1.00  0.00           H  
HETATM   64  H2  UNL     1      -9.244   6.618   0.400  1.00  0.00           H  
HETATM   65  H3  UNL     1      -8.340   5.690   1.611  1.00  0.00           H  
HETATM   66  H4  UNL     1      -8.210   3.243   0.981  1.00  0.00           H  
HETATM   67  H5  UNL     1      -8.127  -0.514   1.671  1.00  0.00           H  
HETATM   68  H6  UNL     1      -6.649   2.005   0.847  1.00  0.00           H  
HETATM   69  H7  UNL     1      -3.582  -1.285  -0.160  1.00  0.00           H  
HETATM   70  H8  UNL     1      -3.156  -1.050   1.539  1.00  0.00           H  
HETATM   71  H9  UNL     1      -1.904   1.018   0.927  1.00  0.00           H  
HETATM   72  H10 UNL     1      -1.783  -2.085  -0.782  1.00  0.00           H  
HETATM   73  H11 UNL     1       2.513  -1.001  -0.818  1.00  0.00           H  
HETATM   74  H12 UNL     1       6.815  -0.169  -0.231  1.00  0.00           H  
HETATM   75  H13 UNL     1       6.235   3.132  -0.033  1.00  0.00           H  
HETATM   76  H14 UNL     1       7.752   3.232   2.035  1.00  0.00           H  
HETATM   77  H15 UNL     1       7.221   1.576   2.446  1.00  0.00           H  
HETATM   78  H16 UNL     1       3.398   3.994   3.411  1.00  0.00           H  
HETATM   79  H17 UNL     1       3.321   5.310   2.210  1.00  0.00           H  
HETATM   80  H18 UNL     1       5.145   7.742   3.876  1.00  0.00           H  
HETATM   81  H19 UNL     1       8.385   0.978   0.347  1.00  0.00           H  
HETATM   82  H20 UNL     1       9.447   2.773   0.562  1.00  0.00           H  
HETATM   83  H21 UNL     1       8.344   0.701  -1.927  1.00  0.00           H  
HETATM   84  H22 UNL     1       8.795   2.471  -2.972  1.00  0.00           H  
HETATM   85  H23 UNL     1       6.213   0.394  -2.715  1.00  0.00           H  
HETATM   86  H24 UNL     1       4.596   1.926  -2.466  1.00  0.00           H  
HETATM   87  H25 UNL     1       7.077  -2.083  -0.575  1.00  0.00           H  
HETATM   88  H26 UNL     1       7.934  -4.852  -1.473  1.00  0.00           H  
HETATM   89  H27 UNL     1       5.076  -5.788  -0.726  1.00  0.00           H  
HETATM   90  H28 UNL     1      -1.077  -3.942  -1.856  1.00  0.00           H  
HETATM   91  H29 UNL     1      -2.866  -5.529  -1.726  1.00  0.00           H  
HETATM   92  H30 UNL     1      -3.591  -7.773  -1.134  1.00  0.00           H  
HETATM   93  H31 UNL     1       0.755  -8.922   0.449  1.00  0.00           H  
HETATM   94  H32 UNL     1       1.609  -6.647  -0.115  1.00  0.00           H  
HETATM   95  H33 UNL     1      -1.369  -1.685  -3.000  1.00  0.00           H  
HETATM   96  H34 UNL     1       0.011  -0.137  -3.771  1.00  0.00           H  
HETATM   97  H35 UNL     1      -2.365   0.699  -3.255  1.00  0.00           H  
HETATM   98  H36 UNL     1      -3.742  -0.940  -3.338  1.00  0.00           H  
HETATM   99  H37 UNL     1      -3.458   1.361  -0.990  1.00  0.00           H  
HETATM  100  H38 UNL     1      -0.957   2.027  -2.012  1.00  0.00           H  
HETATM  101  H39 UNL     1     -10.444  -0.226   2.128  1.00  0.00           H  
HETATM  102  H40 UNL     1     -12.438   1.237   2.307  1.00  0.00           H  
HETATM  103  H41 UNL     1     -12.627   4.751   1.700  1.00  0.00           H  
CONECT    1    2   63   64   65
CONECT    2    3
CONECT    3    4    4   61
CONECT    4    5   66
CONECT    5    6   59   59
CONECT    6    7    7   67
CONECT    7    8   68
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   69   70
CONECT   12   13   57   71
CONECT   13   14
CONECT   14   15   53   72
CONECT   15   16
CONECT   16   17   17   44
CONECT   17   18   73
CONECT   18   19   19   42
CONECT   19   20   38
CONECT   20   21
CONECT   21   22   36   74
CONECT   22   23
CONECT   23   24   32   75
CONECT   24   25   76   77
CONECT   25   26
CONECT   26   27   27   28
CONECT   28   29   78   79
CONECT   29   30   30   31
CONECT   31   80
CONECT   32   33   34   81
CONECT   33   82
CONECT   34   35   36   83
CONECT   35   84
CONECT   36   37   85
CONECT   37   86
CONECT   38   39   39   87
CONECT   39   40   41
CONECT   40   88
CONECT   41   42   42   89
CONECT   42   43
CONECT   43   44   44
CONECT   44   45
CONECT   45   46   46   52
CONECT   46   47   90
CONECT   47   48   48   91
CONECT   48   49   50
CONECT   49   92
CONECT   50   51   52   52
CONECT   51   93
CONECT   52   94
CONECT   53   54   55   95
CONECT   54   96
CONECT   55   56   57   97
CONECT   56   98
CONECT   57   58   99
CONECT   58  100
CONECT   59   60  101
CONECT   60   61   61  102
CONECT   61   62
CONECT   62  103
END

HMDB0041153
     RDKit          3D
Cyanidin 3-(6-feruloylglucoside) 5-(6-malonylglucoside)
103108  0  0  0  0  0  0  0  0999 V2000
   -9.0090    5.5827    0.7259 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2115    4.9267    1.1216 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2526    3.5734    1.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1310    2.7468    1.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1694    1.3935    1.5406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9837    0.5468    1.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7893    0.9642    1.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6776    0.0079    1.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8965   -1.1763    1.2956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4076    0.3959    0.6467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3186   -0.5035    0.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0699    0.2369    0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9445   -0.4963    0.0608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8664   -1.4403   -0.9744 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2475   -2.1314   -0.9346 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3487   -2.8188   -0.8953 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5788   -2.0617   -0.8235 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7765   -2.6859   -0.7667 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9787   -1.9590   -0.6909 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8182   -0.5914   -0.6839 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8627    0.3000   -0.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5662    1.2887    0.3976 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5782    2.2223    0.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9062    2.5436    1.9480 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7922    3.0717    2.6067 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1856    4.2501    2.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6499    4.9020    1.2789 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9807    4.8032    2.9607 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3314    5.7876    3.9869 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6619    5.3908    5.1316 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3098    7.1512    3.7324 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8600    1.8011   -0.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7290    2.9023   -0.1034 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6451    1.5308   -1.6568 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9391    2.6070   -2.4596 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2026    1.0396   -1.8363 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4193    2.1834   -1.9934 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1697   -2.6359   -0.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2245   -4.0297   -0.6414 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4735   -4.6567   -0.5774 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0510   -4.7214   -0.7154 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8290   -4.0606   -0.7777 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7131   -4.7053   -0.8452 O   0  0  0  0  0  3  0  0  0  0  0  0
    1.4816   -4.1990   -0.9062 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3791   -5.1421   -0.9749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8748   -4.8943   -1.4057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8970   -5.8436   -1.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6612   -7.0955   -0.8470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6782   -8.0415   -0.7916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3864   -7.3648   -0.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1522   -8.6348    0.1034 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6124   -6.4221   -0.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1985   -0.7970   -2.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0951   -0.1355   -2.7904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3733    0.1029   -2.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5439   -0.6823   -2.4177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4064    0.9985   -1.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6156    2.1278   -1.2683 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3845    0.8519    1.9163 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4899    1.6476    2.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4544    3.0146    1.7580 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6212    3.7677    1.8821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4557    5.0159   -0.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2444    6.6176    0.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3398    5.6899    1.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2098    3.2434    0.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1265   -0.5136    1.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6487    2.0049    0.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5819   -1.2854   -0.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1561   -1.0504    1.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9036    1.0175    0.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7834   -2.0851   -0.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5132   -1.0006   -0.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8155   -0.1688   -0.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2347    3.1316   -0.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7515    3.2322    2.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2207    1.5764    2.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3983    3.9936    3.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3211    5.3105    2.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1453    7.7419    3.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3849    0.9775    0.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4472    2.7727    0.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3442    0.7006   -1.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7946    2.4713   -2.9719 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2127    0.3941   -2.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5964    1.9263   -2.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0772   -2.0829   -0.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9337   -4.8522   -1.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0759   -5.7882   -0.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0772   -3.9419   -1.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8662   -5.5292   -1.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5906   -7.7729   -1.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7551   -8.9216    0.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6090   -6.6470   -0.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3693   -1.6855   -3.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0107   -0.1366   -3.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3650    0.6994   -3.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7417   -0.9395   -3.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4578    1.3607   -0.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9569    2.0270   -2.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4438   -0.2264    2.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4384    1.2369    2.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6270    4.7512    1.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
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 57 99  1  0
 58100  1  0
 59101  1  0
 60102  1  0
 62103  1  0
M  CHG  1  43   1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Cyanidin 3-(6''-ferulylglucoside)-5-(6'''-malonylglucoside)	HMDB

Chemical Formula

C₄₀H₄₁O₂₂

Average Molecular Weight

873.7403

Monoisotopic Molecular Weight

873.208947996

IUPAC Name

5-[(6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-2-(3,4-dihydroxyphenyl)-7-hydroxy-3-{[3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium

Traditional Name

CAS Registry Number

123453-03-2

SMILES

COC1=C(O)C=CC(\C=C\C(=O)OCC2OC(OC3=C([O+]=C4C=C(O)C=C(OC5OC(COC(=O)CC(O)=O)C(O)C(O)C5O)C4=C3)C3=CC(O)=C(O)C=C3)C(O)C(O)C2O)=C1

InChI Identifier

InChI=1S/C40H40O22/c1-55-25-8-16(2-5-21(25)43)3-7-30(47)56-14-27-32(49)35(52)37(54)40(62-27)60-26-12-19-23(58-38(26)17-4-6-20(42)22(44)9-17)10-18(41)11-24(19)59-39-36(53)34(51)33(50)28(61-39)15-57-31(48)13-29(45)46/h2-12,27-28,32-37,39-40,49-54H,13-15H2,1H3,(H4-,41,42,43,44,45,46,47)/p+1

InChI Key

MWFHUILXIXNBKO-UHFFFAOYSA-O

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid 3-o-p-coumaroyl glycosides. These are flavonoid 3-O-glycosides where the carbohydrate moiety is esterified with a p-coumaric acid. P-coumaric acid is an organic derivative of cinnamic acid, that carries a hydroxyl group at the 4-position of the benzene ring.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid 3-O-p-coumaroyl glycosides

Alternative Parents

Substituents

Flavonoid 3-o-6-p-coumaroyl-glycoside
Anthocyanidin-5-o-glycoside
Anthocyanin
Anthocyanidin-3-o-glycoside
Flavonoid-3-o-glycoside
3'-hydroxyflavonoid
4'-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Anthocyanidin
Phenolic glycoside
Cinnamic acid or derivatives
Coumaric acid or derivatives
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
Methoxyphenol
Tricarboxylic acid or derivatives
Anisole
Methoxybenzene
Catechol
Phenoxy compound
Styrene
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
Fatty acid ester
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Fatty acyl
Monocyclic benzene moiety
Benzenoid
Monosaccharide
1,3-dicarbonyl compound
Oxane
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Heteroaromatic compound
Secondary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Carboxylic acid
Ether
Oxacycle
Polyol
Acetal
Organoheterocyclic compound
Organic oxygen compound
Organic oxide
Carbonyl group
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0041153)
Cytoplasm (HMDB: HMDB0041153)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041153)

Source

Exogenous

Exogenous (HMDB: HMDB0041153)

Food

Food (HMDB: HMDB0041153)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0041153)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0041153)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.12 g/L	ALOGPS
logP	1.69	ALOGPS
logP	1.17	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	3.32	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	351.49 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	211.91 m³·mol⁻¹	ChemAxon
Polarizability	82.8 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]+	282.665	30932474
DeepCCS	[M-H]-	280.45	30932474
DeepCCS	[M-2H]-	313.899	30932474
DeepCCS	[M+Na]+	288.577	30932474
AllCCS	[M+H]+	270.5	32859911
AllCCS	[M+H-H2O]+	270.7	32859911
AllCCS	[M+NH4]+	270.2	32859911
AllCCS	[M+Na]+	270.1	32859911
AllCCS	[M-H]-	268.4	32859911
AllCCS	[M+Na-2H]-	273.1	32859911
AllCCS	[M+HCOO]-	278.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	4.09 minutes	32390414
Predicted by Siyang on May 30, 2022	12.6177 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	5.41 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	245.6 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2070.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	189.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	153.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	184.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	102.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	411.2 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	449.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	604.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	819.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	524.4 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1316.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	307.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	323.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	377.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	406.1 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	265.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cyanidin 3-(6-feruloylglucoside) 5-(6-malonylglucoside)	COC1=C(O)C=CC(\C=C\C(=O)OCC2OC(OC3=C([O+]=C4C=C(O)C=C(OC5OC(COC(=O)CC(O)=O)C(O)C(O)C5O)C4=C3)C3=CC(O)=C(O)C=C3)C(O)C(O)C2O)=C1	9652.8	Standard polar	33892256
Cyanidin 3-(6-feruloylglucoside) 5-(6-malonylglucoside)	COC1=C(O)C=CC(\C=C\C(=O)OCC2OC(OC3=C([O+]=C4C=C(O)C=C(OC5OC(COC(=O)CC(O)=O)C(O)C(O)C5O)C4=C3)C3=CC(O)=C(O)C=C3)C(O)C(O)C2O)=C1	6361.1	Standard non polar	33892256
Cyanidin 3-(6-feruloylglucoside) 5-(6-malonylglucoside)	COC1=C(O)C=CC(\C=C\C(=O)OCC2OC(OC3=C([O+]=C4C=C(O)C=C(OC5OC(COC(=O)CC(O)=O)C(O)C(O)C5O)C4=C3)C3=CC(O)=C(O)C=C3)C(O)C(O)C2O)=C1	7875.0	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 - Cyanidin 3-(6-feruloylglucoside) 5-(6-malonylglucoside) 10V, Positive-QTOF	splash10-002r-1240289040-e9dda2dcb372e2ddd9dd	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-(6-feruloylglucoside) 5-(6-malonylglucoside) 20V, Positive-QTOF	splash10-000i-1290343010-d1fd0dc37f5030929d54	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-(6-feruloylglucoside) 5-(6-malonylglucoside) 40V, Positive-QTOF	splash10-000i-1390100000-80d6990dba29b8fac489	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-(6-feruloylglucoside) 5-(6-malonylglucoside) 10V, Positive-QTOF	splash10-009i-0220044190-01ba8a98b18cdc216712	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-(6-feruloylglucoside) 5-(6-malonylglucoside) 20V, Positive-QTOF	splash10-004r-0030429130-3e99e6e836d4cf05ddc0	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-(6-feruloylglucoside) 5-(6-malonylglucoside) 40V, Positive-QTOF	splash10-0092-1930103010-622cb79ca91feae38853	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB021042

KNApSAcK ID

Not Available

Chemspider ID

26503423

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131753043

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 Cyanidin 3-(6-feruloylglucoside) 5-(6-malonylglucoside) (HMDB0041153)

MOL for HMDB0041153 (Cyanidin 3-(6-feruloylglucoside) 5-(6-malonylglucoside))

3D MOL for HMDB0041153 (Cyanidin 3-(6-feruloylglucoside) 5-(6-malonylglucoside))

3D SDF for HMDB0041153 (Cyanidin 3-(6-feruloylglucoside) 5-(6-malonylglucoside))

3D-SDF for HMDB0041153 (Cyanidin 3-(6-feruloylglucoside) 5-(6-malonylglucoside))

PDB for HMDB0041153 (Cyanidin 3-(6-feruloylglucoside) 5-(6-malonylglucoside))

3D PDB for HMDB0041153 (Cyanidin 3-(6-feruloylglucoside) 5-(6-malonylglucoside))

SMILES for HMDB0041153 (Cyanidin 3-(6-feruloylglucoside) 5-(6-malonylglucoside))

INCHI for HMDB0041153 (Cyanidin 3-(6-feruloylglucoside) 5-(6-malonylglucoside))

Structure for HMDB0041153 (Cyanidin 3-(6-feruloylglucoside) 5-(6-malonylglucoside))

3D Structure for HMDB0041153 (Cyanidin 3-(6-feruloylglucoside) 5-(6-malonylglucoside))

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra