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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:23:09 UTC

Update Date

2022-03-07 02:56:44 UTC

HMDB ID

HMDB0040801

Secondary Accession Numbers

HMDB40801

Metabolite Identification

Common Name

Kaempferol 3-(2-feruloylsophoroside) 7-glucoside

Description

Kaempferol 3-(2-feruloylsophoroside) 7-glucoside belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Kaempferol 3-(2-feruloylsophoroside) 7-glucoside has been detected, but not quantified in, brassicas and cauliflowers (Brassica oleracea var. botrytis). This could make kaempferol 3-(2-feruloylsophoroside) 7-glucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Kaempferol 3-(2-feruloylsophoroside) 7-glucoside.

Structure

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


  Mrv0541 05061312082D          

 67 73  0  0  0  0            999 V2000
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    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
    2.8579    0.8250    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
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    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
    6.4302    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
    0.0000    0.0000    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
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    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
    4.2868    0.8250    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
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    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
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    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
    6.4302   -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
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    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
   -2.8579   -1.6500    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
    3.5724   -3.7125    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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    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
    5.0013   -2.8875    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
   -5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    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
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    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
    7.1447   -1.6500    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
    7.1447   -4.1250    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   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    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
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  2  2  0  0  0  0
  9  3  2  0  0  0  0
 16  2  1  0  0  0  0
 16  3  1  0  0  0  0
 16 10  2  0  0  0  0
 17  4  2  0  0  0  0
 17  5  1  0  0  0  0
 18  6  2  0  0  0  0
 18  7  1  0  0  0  0
 19 11  2  0  0  0  0
 19 12  1  0  0  0  0
 20  8  1  0  0  0  0
 21 11  1  0  0  0  0
 22 10  1  0  0  0  0
 22 20  2  0  0  0  0
 23 12  2  0  0  0  0
 24 13  1  0  0  0  0
 25 14  1  0  0  0  0
 26 15  1  0  0  0  0
 27  9  1  0  0  0  0
 28 21  2  0  0  0  0
 28 23  1  0  0  0  0
 29 24  1  0  0  0  0
 30 25  1  0  0  0  0
 31 26  1  0  0  0  0
 32 28  1  0  0  0  0
 33 29  1  0  0  0  0
 34 30  1  0  0  0  0
 35 31  1  0  0  0  0
 36 33  1  0  0  0  0
 37 17  1  0  0  0  0
 38 32  1  0  0  0  0
 38 37  2  0  0  0  0
 39 34  1  0  0  0  0
 40 35  1  0  0  0  0
 41 36  1  0  0  0  0
 42 39  1  0  0  0  0
 43 40  1  0  0  0  0
 44 13  1  0  0  0  0
 45 14  1  0  0  0  0
 46 15  1  0  0  0  0
 47 18  1  0  0  0  0
 48 20  1  0  0  0  0
 49 21  1  0  0  0  0
 50 27  2  0  0  0  0
 51 29  1  0  0  0  0
 52 30  1  0  0  0  0
 53 31  1  0  0  0  0
 54 32  2  0  0  0  0
 55 33  1  0  0  0  0
 56 34  1  0  0  0  0
 57 35  1  0  0  0  0
 58 36  1  0  0  0  0
 59  1  1  0  0  0  0
 59 22  1  0  0  0  0
 60 19  1  0  0  0  0
 60 41  1  0  0  0  0
 61 23  1  0  0  0  0
 61 37  1  0  0  0  0
 62 24  1  0  0  0  0
 62 41  1  0  0  0  0
 63 25  1  0  0  0  0
 63 42  1  0  0  0  0
 64 26  1  0  0  0  0
 64 43  1  0  0  0  0
 65 27  1  0  0  0  0
 65 39  1  0  0  0  0
 66 38  1  0  0  0  0
 66 43  1  0  0  0  0
 67 40  1  0  0  0  0
 67 42  1  0  0  0  0
M  END

HMDB0040801
     RDKit          3D
Kaempferol 3-(2-feruloylsophoroside) 7-glucoside
115121  0  0  0  0  0  0  0  0999 V2000
   10.9402    0.2675    0.8016 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2327    1.1633   -0.2582 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2222    1.7409   -0.9778 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9094    1.4562   -0.6847 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8891    2.0590   -1.4307 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5098    1.6984   -1.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4300    2.1947   -1.6098 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0985    1.7468   -1.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0316    2.1952   -1.6131 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0364    0.8109   -0.1694 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9518    0.2243    0.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9599   -1.3041    0.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0144   -1.9617    0.9149 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9372   -2.4734    0.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3797   -2.1327    0.8520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4336   -2.6385   -0.0126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5484   -1.8227   -0.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7240   -1.9135    0.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9719   -2.9212    1.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0675   -2.7691    2.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4212   -3.7175    3.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6572   -4.8649    3.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0462   -5.8123    4.3540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5750   -5.0368    2.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2469   -4.0505    1.6440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6697   -1.0194    0.2100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5558   -0.0703   -0.6789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5934    0.8203   -0.9106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5538    1.8484   -1.8257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5997    2.7070   -2.0177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7454    3.7526   -2.9007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9504    3.6318   -3.5544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0721    3.6964   -2.7814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4986    2.3537   -2.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6511    2.4646   -1.4463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0185    4.7615   -1.7287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8887    4.2104   -0.4429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9045    5.7599   -1.9537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1955    6.6076   -3.0192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5873    5.0982   -2.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8486    4.9171   -1.0521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3833    1.9713   -2.5470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3123    1.0859   -2.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1378    1.2058   -3.0591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3997    0.0759   -1.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3906   -0.8192   -1.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3038   -0.7156   -1.8076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5154   -2.6170    2.0723 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2150   -3.6206    2.5300 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0524   -3.2331    3.7718 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8092   -4.3005    4.2289 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0649   -4.4457    1.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3985   -4.4622    2.1133 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0483   -3.9810    0.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1705   -4.4155   -0.4830 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2006   -1.8009    0.4601 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6802   -1.6222    1.7265 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1754   -1.9336    1.8114 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4377   -3.2328    1.4546 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3661   -0.3568    2.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1536   -0.5698    3.8121 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1694    0.4157    1.9545 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0456    0.1568    2.7104 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1822    2.9243   -2.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5008    3.2006   -2.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5294    2.6101   -1.9967 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8471    2.9059   -2.3044 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5736   -0.7124    0.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1713    0.6815    1.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8608    0.0541    1.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6500    0.7575    0.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3455    0.9644   -0.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4995    2.9171   -2.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0159    0.6462    0.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7289   -1.3708   -0.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9930   -2.2026   -0.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5494   -0.9999    0.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6608   -1.8675    2.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2772   -3.6062    3.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5293   -6.6667    4.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9604   -5.9190    2.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3927   -4.2796    1.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5263    0.7217   -0.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9376    3.7100   -3.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9075    3.9923   -3.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7502    1.6388   -3.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7328    1.8684   -1.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4389    2.4717   -0.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9515    5.3597   -1.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061312082D          

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 67 42  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040801

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=CC(\C=C\C(=O)OC2C(OC3C(OC4=C(OC5=CC(OC6OC(CO)C(O)C(O)C6O)=CC(O)=C5C4=O)C4=CC=C(O)C=C4)OC(CO)C(O)C3O)OC(CO)C(O)C2O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C43H48O24/c1-59-22-10-16(2-8-20(22)48)3-9-27(50)65-39-34(56)30(52)25(14-45)63-42(39)67-40-35(57)31(53)26(15-46)64-43(40)66-38-32(54)28-21(49)11-19(60-41-36(58)33(55)29(51)24(13-44)62-41)12-23(28)61-37(38)17-4-6-18(47)7-5-17/h2-12,24-26,29-31,33-36,39-49,51-53,55-58H,13-15H2,1H3/b9-3+

> <INCHI_KEY>
QHJVKUDIQWLPMG-YCRREMRBSA-N

> <FORMULA>
C43H48O24

> <MOLECULAR_WEIGHT>
948.8268

> <EXACT_MASS>
948.253552464

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
91.58686417073139

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-3-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
0.72

> <JCHEM_LOGP>
-1.3075195826666666

> <ALOGPS_LOGS>
-2.69

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.714385273101497

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.094646077460503

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6491073616397616

> <JCHEM_POLAR_SURFACE_AREA>
380.20000000000016

> <JCHEM_REFRACTIVITY>
219.8641000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.95e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-3-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040801
     RDKit          3D
Kaempferol 3-(2-feruloylsophoroside) 7-glucoside
115121  0  0  0  0  0  0  0  0999 V2000
   10.9402    0.2675    0.8016 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2327    1.1633   -0.2582 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2222    1.7409   -0.9778 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9094    1.4562   -0.6847 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8891    2.0590   -1.4307 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5098    1.6984   -1.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4300    2.1947   -1.6098 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0985    1.7468   -1.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0316    2.1952   -1.6131 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0364    0.8109   -0.1694 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9518    0.2243    0.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9599   -1.3041    0.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0144   -1.9617    0.9149 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9372   -2.4734    0.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3797   -2.1327    0.8520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4336   -2.6385   -0.0126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5484   -1.8227   -0.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7240   -1.9135    0.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9719   -2.9212    1.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8175    6.2446   -3.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2307    2.7313   -3.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0120    1.9299   -3.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3231   -2.9001    4.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7558   -2.4210    3.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3566   -5.1713    4.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7244   -5.5228    1.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9601   -4.9767    1.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1165   -4.4114   -0.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0063   -4.1819   -1.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2090   -2.4495    2.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7892   -1.2550    1.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4781   -1.7971    2.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7468   -3.8541    1.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2906    0.2803    2.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1257    0.2572    4.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3984    1.4993    2.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3455    0.8012    2.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7588    3.8846   -3.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0494    3.5323   -3.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.671   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.671   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.002   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       9.336 -10.010   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      13.337   6.160   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      13.337  -7.700   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      13.337  -4.620   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      10.669   4.620   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      -5.335   0.000   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
CONECT    1   59                                                            
CONECT    2    8   16                                                       
CONECT    3    9   16                                                       
CONECT    4    6   17                                                       
CONECT    5    7   17                                                       
CONECT    6    4   18                                                       
CONECT    7    5   18                                                       
CONECT    8    2   20                                                       
CONECT    9    3   27                                                       
CONECT   10   16   22                                                       
CONECT   11   19   21                                                       
CONECT   12   19   23                                                       
CONECT   13   24   44                                                       
CONECT   14   25   45                                                       
CONECT   15   26   46                                                       
CONECT   16    2    3   10                                                  
CONECT   17    4    5   37                                                  
CONECT   18    6    7   47                                                  
CONECT   19   11   12   60                                                  
CONECT   20    8   22   48                                                  
CONECT   21   11   28   49                                                  
CONECT   22   10   20   59                                                  
CONECT   23   12   28   61                                                  
CONECT   24   13   29   62                                                  
CONECT   25   14   30   63                                                  
CONECT   26   15   31   64                                                  
CONECT   27    9   50   65                                                  
CONECT   28   21   23   32                                                  
CONECT   29   24   33   51                                                  
CONECT   30   25   34   52                                                  
CONECT   31   26   35   53                                                  
CONECT   32   28   38   54                                                  
CONECT   33   29   36   55                                                  
CONECT   34   30   39   56                                                  
CONECT   35   31   40   57                                                  
CONECT   36   33   41   58                                                  
CONECT   37   17   38   61                                                  
CONECT   38   32   37   66                                                  
CONECT   39   34   42   65                                                  
CONECT   40   35   43   67                                                  
CONECT   41   36   60   62                                                  
CONECT   42   39   63   67                                                  
CONECT   43   40   64   66                                                  
CONECT   44   13                                                            
CONECT   45   14                                                            
CONECT   46   15                                                            
CONECT   47   18                                                            
CONECT   48   20                                                            
CONECT   49   21                                                            
CONECT   50   27                                                            
CONECT   51   29                                                            
CONECT   52   30                                                            
CONECT   53   31                                                            
CONECT   54   32                                                            
CONECT   55   33                                                            
CONECT   56   34                                                            
CONECT   57   35                                                            
CONECT   58   36                                                            
CONECT   59    1   22                                                       
CONECT   60   19   41                                                       
CONECT   61   23   37                                                       
CONECT   62   24   41                                                       
CONECT   63   25   42                                                       
CONECT   64   26   43                                                       
CONECT   65   27   39                                                       
CONECT   66   38   43                                                       
CONECT   67   40   42                                                       
MASTER        0    0    0    0    0    0    0    0   67    0  146    0
END

COMPND    HMDB0040801
HETATM    1  C1  UNL     1      10.940   0.267   0.802  1.00  0.00           C  
HETATM    2  O1  UNL     1      11.233   1.163  -0.258  1.00  0.00           O  
HETATM    3  C2  UNL     1      10.222   1.741  -0.978  1.00  0.00           C  
HETATM    4  C3  UNL     1       8.909   1.456  -0.685  1.00  0.00           C  
HETATM    5  C4  UNL     1       7.889   2.059  -1.431  1.00  0.00           C  
HETATM    6  C5  UNL     1       6.510   1.698  -1.060  1.00  0.00           C  
HETATM    7  C6  UNL     1       5.430   2.195  -1.610  1.00  0.00           C  
HETATM    8  C7  UNL     1       4.098   1.747  -1.145  1.00  0.00           C  
HETATM    9  O2  UNL     1       3.032   2.195  -1.613  1.00  0.00           O  
HETATM   10  O3  UNL     1       4.036   0.811  -0.169  1.00  0.00           O  
HETATM   11  C8  UNL     1       2.952   0.224   0.464  1.00  0.00           C  
HETATM   12  C9  UNL     1       2.960  -1.304   0.189  1.00  0.00           C  
HETATM   13  O4  UNL     1       2.014  -1.962   0.915  1.00  0.00           O  
HETATM   14  C10 UNL     1       0.937  -2.473   0.216  1.00  0.00           C  
HETATM   15  C11 UNL     1      -0.380  -2.133   0.852  1.00  0.00           C  
HETATM   16  O5  UNL     1      -1.434  -2.638  -0.013  1.00  0.00           O  
HETATM   17  C12 UNL     1      -2.548  -1.823  -0.185  1.00  0.00           C  
HETATM   18  C13 UNL     1      -3.724  -1.913   0.499  1.00  0.00           C  
HETATM   19  C14 UNL     1      -3.972  -2.921   1.498  1.00  0.00           C  
HETATM   20  C15 UNL     1      -5.067  -2.769   2.323  1.00  0.00           C  
HETATM   21  C16 UNL     1      -5.421  -3.717   3.261  1.00  0.00           C  
HETATM   22  C17 UNL     1      -4.657  -4.865   3.387  1.00  0.00           C  
HETATM   23  O6  UNL     1      -5.046  -5.812   4.354  1.00  0.00           O  
HETATM   24  C18 UNL     1      -3.575  -5.037   2.587  1.00  0.00           C  
HETATM   25  C19 UNL     1      -3.247  -4.051   1.644  1.00  0.00           C  
HETATM   26  O7  UNL     1      -4.670  -1.019   0.210  1.00  0.00           O  
HETATM   27  C20 UNL     1      -4.556  -0.070  -0.679  1.00  0.00           C  
HETATM   28  C21 UNL     1      -5.593   0.820  -0.911  1.00  0.00           C  
HETATM   29  C22 UNL     1      -5.554   1.848  -1.826  1.00  0.00           C  
HETATM   30  O8  UNL     1      -6.600   2.707  -2.018  1.00  0.00           O  
HETATM   31  C23 UNL     1      -6.745   3.753  -2.901  1.00  0.00           C  
HETATM   32  O9  UNL     1      -7.950   3.632  -3.554  1.00  0.00           O  
HETATM   33  C24 UNL     1      -9.072   3.696  -2.781  1.00  0.00           C  
HETATM   34  C25 UNL     1      -9.499   2.354  -2.225  1.00  0.00           C  
HETATM   35  O10 UNL     1     -10.651   2.465  -1.446  1.00  0.00           O  
HETATM   36  C26 UNL     1      -9.019   4.762  -1.729  1.00  0.00           C  
HETATM   37  O11 UNL     1      -8.889   4.210  -0.443  1.00  0.00           O  
HETATM   38  C27 UNL     1      -7.904   5.760  -1.954  1.00  0.00           C  
HETATM   39  O12 UNL     1      -8.195   6.608  -3.019  1.00  0.00           O  
HETATM   40  C28 UNL     1      -6.587   5.098  -2.215  1.00  0.00           C  
HETATM   41  O13 UNL     1      -5.849   4.917  -1.052  1.00  0.00           O  
HETATM   42  C29 UNL     1      -4.383   1.971  -2.547  1.00  0.00           C  
HETATM   43  C30 UNL     1      -3.312   1.086  -2.337  1.00  0.00           C  
HETATM   44  O14 UNL     1      -2.138   1.206  -3.059  1.00  0.00           O  
HETATM   45  C31 UNL     1      -3.400   0.076  -1.411  1.00  0.00           C  
HETATM   46  C32 UNL     1      -2.391  -0.819  -1.150  1.00  0.00           C  
HETATM   47  O15 UNL     1      -1.304  -0.716  -1.808  1.00  0.00           O  
HETATM   48  O16 UNL     1      -0.515  -2.617   2.072  1.00  0.00           O  
HETATM   49  C33 UNL     1       0.215  -3.621   2.530  1.00  0.00           C  
HETATM   50  C34 UNL     1       1.052  -3.233   3.772  1.00  0.00           C  
HETATM   51  O17 UNL     1       1.809  -4.300   4.229  1.00  0.00           O  
HETATM   52  C35 UNL     1       1.065  -4.446   1.652  1.00  0.00           C  
HETATM   53  O18 UNL     1       2.398  -4.462   2.113  1.00  0.00           O  
HETATM   54  C36 UNL     1       1.048  -3.981   0.222  1.00  0.00           C  
HETATM   55  O19 UNL     1       2.170  -4.416  -0.483  1.00  0.00           O  
HETATM   56  O20 UNL     1       4.201  -1.801   0.460  1.00  0.00           O  
HETATM   57  C37 UNL     1       4.680  -1.622   1.727  1.00  0.00           C  
HETATM   58  C38 UNL     1       6.175  -1.934   1.811  1.00  0.00           C  
HETATM   59  O21 UNL     1       6.438  -3.233   1.455  1.00  0.00           O  
HETATM   60  C39 UNL     1       4.366  -0.357   2.425  1.00  0.00           C  
HETATM   61  O22 UNL     1       4.154  -0.570   3.812  1.00  0.00           O  
HETATM   62  C40 UNL     1       3.169   0.416   1.955  1.00  0.00           C  
HETATM   63  O23 UNL     1       2.046   0.157   2.710  1.00  0.00           O  
HETATM   64  C41 UNL     1       8.182   2.924  -2.445  1.00  0.00           C  
HETATM   65  C42 UNL     1       9.501   3.201  -2.730  1.00  0.00           C  
HETATM   66  C43 UNL     1      10.529   2.610  -1.997  1.00  0.00           C  
HETATM   67  O24 UNL     1      11.847   2.906  -2.304  1.00  0.00           O  
HETATM   68  H1  UNL     1      10.574  -0.712   0.423  1.00  0.00           H  
HETATM   69  H2  UNL     1      10.171   0.682   1.478  1.00  0.00           H  
HETATM   70  H3  UNL     1      11.861   0.054   1.413  1.00  0.00           H  
HETATM   71  H4  UNL     1       8.650   0.758   0.128  1.00  0.00           H  
HETATM   72  H5  UNL     1       6.346   0.964  -0.271  1.00  0.00           H  
HETATM   73  H6  UNL     1       5.499   2.917  -2.391  1.00  0.00           H  
HETATM   74  H7  UNL     1       2.016   0.646   0.138  1.00  0.00           H  
HETATM   75  H8  UNL     1       2.729  -1.371  -0.878  1.00  0.00           H  
HETATM   76  H9  UNL     1       0.993  -2.203  -0.873  1.00  0.00           H  
HETATM   77  H10 UNL     1      -0.549  -1.000   0.819  1.00  0.00           H  
HETATM   78  H11 UNL     1      -5.661  -1.867   2.218  1.00  0.00           H  
HETATM   79  H12 UNL     1      -6.277  -3.606   3.905  1.00  0.00           H  
HETATM   80  H13 UNL     1      -4.529  -6.667   4.493  1.00  0.00           H  
HETATM   81  H14 UNL     1      -2.960  -5.919   2.659  1.00  0.00           H  
HETATM   82  H15 UNL     1      -2.393  -4.280   1.050  1.00  0.00           H  
HETATM   83  H16 UNL     1      -6.526   0.722  -0.336  1.00  0.00           H  
HETATM   84  H17 UNL     1      -5.938   3.710  -3.656  1.00  0.00           H  
HETATM   85  H18 UNL     1      -9.907   3.992  -3.489  1.00  0.00           H  
HETATM   86  H19 UNL     1      -9.750   1.639  -3.036  1.00  0.00           H  
HETATM   87  H20 UNL     1      -8.733   1.868  -1.608  1.00  0.00           H  
HETATM   88  H21 UNL     1     -10.439   2.472  -0.461  1.00  0.00           H  
HETATM   89  H22 UNL     1      -9.951   5.360  -1.713  1.00  0.00           H  
HETATM   90  H23 UNL     1      -9.514   4.611   0.180  1.00  0.00           H  
HETATM   91  H24 UNL     1      -7.809   6.386  -1.060  1.00  0.00           H  
HETATM   92  H25 UNL     1      -7.818   6.245  -3.844  1.00  0.00           H  
HETATM   93  H26 UNL     1      -5.993   5.784  -2.857  1.00  0.00           H  
HETATM   94  H27 UNL     1      -5.478   5.743  -0.693  1.00  0.00           H  
HETATM   95  H28 UNL     1      -4.231   2.731  -3.289  1.00  0.00           H  
HETATM   96  H29 UNL     1      -2.012   1.930  -3.760  1.00  0.00           H  
HETATM   97  H30 UNL     1      -0.528  -4.379   3.017  1.00  0.00           H  
HETATM   98  H31 UNL     1       0.323  -2.900   4.549  1.00  0.00           H  
HETATM   99  H32 UNL     1       1.756  -2.421   3.537  1.00  0.00           H  
HETATM  100  H33 UNL     1       1.357  -5.171   4.159  1.00  0.00           H  
HETATM  101  H34 UNL     1       0.724  -5.523   1.718  1.00  0.00           H  
HETATM  102  H35 UNL     1       2.960  -4.977   1.467  1.00  0.00           H  
HETATM  103  H36 UNL     1       0.117  -4.411  -0.241  1.00  0.00           H  
HETATM  104  H37 UNL     1       2.006  -4.182  -1.435  1.00  0.00           H  
HETATM  105  H38 UNL     1       4.209  -2.449   2.347  1.00  0.00           H  
HETATM  106  H39 UNL     1       6.789  -1.255   1.218  1.00  0.00           H  
HETATM  107  H40 UNL     1       6.478  -1.797   2.885  1.00  0.00           H  
HETATM  108  H41 UNL     1       5.747  -3.854   1.782  1.00  0.00           H  
HETATM  109  H42 UNL     1       5.291   0.280   2.399  1.00  0.00           H  
HETATM  110  H43 UNL     1       4.126   0.257   4.319  1.00  0.00           H  
HETATM  111  H44 UNL     1       3.398   1.499   2.082  1.00  0.00           H  
HETATM  112  H45 UNL     1       1.346   0.801   2.446  1.00  0.00           H  
HETATM  113  H46 UNL     1       7.362   3.373  -3.006  1.00  0.00           H  
HETATM  114  H47 UNL     1       9.759   3.885  -3.533  1.00  0.00           H  
HETATM  115  H48 UNL     1      12.049   3.532  -3.042  1.00  0.00           H  
CONECT    1    2   68   69   70
CONECT    2    3
CONECT    3    4    4   66
CONECT    4    5   71
CONECT    5    6   64   64
CONECT    6    7    7   72
CONECT    7    8   73
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   62   74
CONECT   12   13   56   75
CONECT   13   14
CONECT   14   15   54   76
CONECT   15   16   48   77
CONECT   16   17
CONECT   17   18   18   46
CONECT   18   19   26
CONECT   19   20   20   25
CONECT   20   21   78
CONECT   21   22   22   79
CONECT   22   23   24
CONECT   23   80
CONECT   24   25   25   81
CONECT   25   82
CONECT   26   27
CONECT   27   28   28   45
CONECT   28   29   83
CONECT   29   30   42   42
CONECT   30   31
CONECT   31   32   40   84
CONECT   32   33
CONECT   33   34   36   85
CONECT   34   35   86   87
CONECT   35   88
CONECT   36   37   38   89
CONECT   37   90
CONECT   38   39   40   91
CONECT   39   92
CONECT   40   41   93
CONECT   41   94
CONECT   42   43   95
CONECT   43   44   45   45
CONECT   44   96
CONECT   45   46
CONECT   46   47   47
CONECT   48   49
CONECT   49   50   52   97
CONECT   50   51   98   99
CONECT   51  100
CONECT   52   53   54  101
CONECT   53  102
CONECT   54   55  103
CONECT   55  104
CONECT   56   57
CONECT   57   58   60  105
CONECT   58   59  106  107
CONECT   59  108
CONECT   60   61   62  109
CONECT   61  110
CONECT   62   63  111
CONECT   63  112
CONECT   64   65  113
CONECT   65   66   66  114
CONECT   66   67
CONECT   67  115
END

HMDB0040801
     RDKit          3D
Kaempferol 3-(2-feruloylsophoroside) 7-glucoside
115121  0  0  0  0  0  0  0  0999 V2000
   10.9402    0.2675    0.8016 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2327    1.1633   -0.2582 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2222    1.7409   -0.9778 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9094    1.4562   -0.6847 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8891    2.0590   -1.4307 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5098    1.6984   -1.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4300    2.1947   -1.6098 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0985    1.7468   -1.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0316    2.1952   -1.6131 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0364    0.8109   -0.1694 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9518    0.2243    0.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9599   -1.3041    0.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0144   -1.9617    0.9149 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9372   -2.4734    0.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3797   -2.1327    0.8520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4336   -2.6385   -0.0126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5484   -1.8227   -0.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7240   -1.9135    0.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9719   -2.9212    1.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0675   -2.7691    2.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4212   -3.7175    3.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6572   -4.8649    3.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0462   -5.8123    4.3540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5750   -5.0368    2.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2469   -4.0505    1.6440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6697   -1.0194    0.2100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5558   -0.0703   -0.6789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5934    0.8203   -0.9106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5538    1.8484   -1.8257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5997    2.7070   -2.0177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7454    3.7526   -2.9007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9504    3.6318   -3.5544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0721    3.6964   -2.7814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4986    2.3537   -2.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6511    2.4646   -1.4463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0185    4.7615   -1.7287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8887    4.2104   -0.4429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9045    5.7599   -1.9537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1955    6.6076   -3.0192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5873    5.0982   -2.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8486    4.9171   -1.0521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3833    1.9713   -2.5470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3123    1.0859   -2.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1378    1.2058   -3.0591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3997    0.0759   -1.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3906   -0.8192   -1.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3038   -0.7156   -1.8076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5154   -2.6170    2.0723 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2150   -3.6206    2.5300 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0524   -3.2331    3.7718 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8092   -4.3005    4.2289 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0649   -4.4457    1.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3985   -4.4622    2.1133 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0483   -3.9810    0.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1705   -4.4155   -0.4830 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2006   -1.8009    0.4601 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6802   -1.6222    1.7265 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1754   -1.9336    1.8114 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4377   -3.2328    1.4546 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3661   -0.3568    2.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1536   -0.5698    3.8121 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1694    0.4157    1.9545 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0456    0.1568    2.7104 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1822    2.9243   -2.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5008    3.2006   -2.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5294    2.6101   -1.9967 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8471    2.9059   -2.3044 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5736   -0.7124    0.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1713    0.6815    1.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8608    0.0541    1.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6500    0.7575    0.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3455    0.9644   -0.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4995    2.9171   -2.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0159    0.6462    0.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7289   -1.3708   -0.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9930   -2.2026   -0.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5494   -0.9999    0.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6608   -1.8675    2.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2772   -3.6062    3.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5293   -6.6667    4.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9604   -5.9190    2.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3927   -4.2796    1.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5263    0.7217   -0.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9376    3.7100   -3.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9075    3.9923   -3.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7502    1.6388   -3.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7328    1.8684   -1.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4389    2.4717   -0.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9515    5.3597   -1.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5141    4.6108    0.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8086    6.3861   -1.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8175    6.2446   -3.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9932    5.7842   -2.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4780    5.7431   -0.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2307    2.7313   -3.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0120    1.9299   -3.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5282   -4.3793    3.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3231   -2.9001    4.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7558   -2.4210    3.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3566   -5.1713    4.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7244   -5.5228    1.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9601   -4.9767    1.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1165   -4.4114   -0.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0063   -4.1819   -1.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2090   -2.4495    2.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7892   -1.2550    1.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4781   -1.7971    2.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7468   -3.8541    1.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2906    0.2803    2.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1257    0.2572    4.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3984    1.4993    2.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3455    0.8012    2.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3617    3.3725   -3.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7588    3.8846   -3.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0494    3.5323   -3.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Kaempferol 3-[2'''-(e)-ferulylsophoroside]-7-glucoside	HMDB
2-[(4,5-Dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-3-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₄₃H₄₈O₂₄

Average Molecular Weight

948.8268

Monoisotopic Molecular Weight

948.253552464

IUPAC Name

2-[(4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-3-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Traditional Name

2-[(4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-3-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

CAS Registry Number

151649-63-7

SMILES

COC1=C(O)C=CC(\C=C\C(=O)OC2C(OC3C(OC4=C(OC5=CC(OC6OC(CO)C(O)C(O)C6O)=CC(O)=C5C4=O)C4=CC=C(O)C=C4)OC(CO)C(O)C3O)OC(CO)C(O)C2O)=C1

InChI Identifier

InChI=1S/C43H48O24/c1-59-22-10-16(2-8-20(22)48)3-9-27(50)65-39-34(56)30(52)25(14-45)63-42(39)67-40-35(57)31(53)26(15-46)64-43(40)66-38-32(54)28-21(49)11-19(60-41-36(58)33(55)29(51)24(13-44)62-41)12-23(28)61-37(38)17-4-6-18(47)7-5-17/h2-12,24-26,29-31,33-36,39-49,51-53,55-58H,13-15H2,1H3/b9-3+

InChI Key

QHJVKUDIQWLPMG-YCRREMRBSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glycosides

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0040801)
Cytoplasm (HMDB: HMDB0040801)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040801)

Source

Exogenous

Food

Food (HMDB: HMDB0040801)

Vegetable

Cabbage

Cauliflower (FooDB: FOOD00031)

Brassica

Brassicas (FooDB: FOOD00857)

Endogenous

Plant

Plant (HMDB: HMDB0040801)

Not Available

Nutrient (HMDB: HMDB0040801)

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	1.95 g/L	ALOGPS
logP	0.72	ALOGPS
logP	-1.3	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	8.09	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	23	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	380.2 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	219.86 m³·mol⁻¹	ChemAxon
Polarizability	91.59 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	294.405	30932474
DeepCCS	[M-H]-	292.38	30932474
DeepCCS	[M-2H]-	325.926	30932474
DeepCCS	[M+Na]+	300.318	30932474
AllCCS	[M+H]+	278.1	32859911
AllCCS	[M+H-H2O]+	278.6	32859911
AllCCS	[M+NH4]+	277.6	32859911
AllCCS	[M+Na]+	277.4	32859911
AllCCS	[M-H]-	271.3	32859911
AllCCS	[M+Na-2H]-	276.5	32859911
AllCCS	[M+HCOO]-	282.3	32859911

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(2-feruloylsophoroside) 7-glucoside 10V, Positive-QTOF	splash10-001m-0320942404-d8fb6e9a91762b4d0353	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(2-feruloylsophoroside) 7-glucoside 20V, Positive-QTOF	splash10-000b-0250921100-ed382d2da09594258be9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(2-feruloylsophoroside) 7-glucoside 40V, Positive-QTOF	splash10-000j-0660910000-eec8841df77de5e332d8	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(2-feruloylsophoroside) 7-glucoside 10V, Negative-QTOF	splash10-054p-0705756629-00a07ae26ab432ca96ff	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(2-feruloylsophoroside) 7-glucoside 20V, Negative-QTOF	splash10-004l-0902521102-b81640da2d2bba026bd3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(2-feruloylsophoroside) 7-glucoside 40V, Negative-QTOF	splash10-0006-0921200010-a33c63dd47a12cca23fb	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(2-feruloylsophoroside) 7-glucoside 10V, Negative-QTOF	splash10-0002-0000000009-c922e1d4b1e238d9f746	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(2-feruloylsophoroside) 7-glucoside 20V, Negative-QTOF	splash10-0002-0000000509-bb929158f28f0819590d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(2-feruloylsophoroside) 7-glucoside 40V, Negative-QTOF	splash10-000i-0000000901-42ff6f17cb9ee9a3ea60	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(2-feruloylsophoroside) 7-glucoside 10V, Positive-QTOF	splash10-000j-0000000904-a57b28752a8a9e596481	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(2-feruloylsophoroside) 7-glucoside 20V, Positive-QTOF	splash10-000i-0000000901-bd91de5fc33a1ff8068c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(2-feruloylsophoroside) 7-glucoside 40V, Positive-QTOF	splash10-000i-0000000900-955c47afe51e8b906a34	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

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

FDB020617

KNApSAcK ID

C00005914

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

131752943

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 Kaempferol 3-(2-feruloylsophoroside) 7-glucoside (HMDB0040801)

MOL for HMDB0040801 (Kaempferol 3-(2-feruloylsophoroside) 7-glucoside)

3D MOL for HMDB0040801 (Kaempferol 3-(2-feruloylsophoroside) 7-glucoside)

3D SDF for HMDB0040801 (Kaempferol 3-(2-feruloylsophoroside) 7-glucoside)

3D-SDF for HMDB0040801 (Kaempferol 3-(2-feruloylsophoroside) 7-glucoside)

PDB for HMDB0040801 (Kaempferol 3-(2-feruloylsophoroside) 7-glucoside)

3D PDB for HMDB0040801 (Kaempferol 3-(2-feruloylsophoroside) 7-glucoside)

SMILES for HMDB0040801 (Kaempferol 3-(2-feruloylsophoroside) 7-glucoside)

INCHI for HMDB0040801 (Kaempferol 3-(2-feruloylsophoroside) 7-glucoside)

Structure for HMDB0040801 (Kaempferol 3-(2-feruloylsophoroside) 7-glucoside)

3D Structure for HMDB0040801 (Kaempferol 3-(2-feruloylsophoroside) 7-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra

NMR Spectra