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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:25:58 UTC

Update Date

2022-03-07 02:56:45 UTC

HMDB ID

HMDB0040841

Secondary Accession Numbers

HMDB40841

Metabolite Identification

Common Name

Quercetin 3-(2-caffeoylsophoroside) 7-glucoside

Description

Quercetin 3-(2-caffeoylsophoroside) 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. Quercetin 3-(2-caffeoylsophoroside) 7-glucoside has been detected, but not quantified in, brassicas and cauliflowers (Brassica oleracea var. botrytis). This could make quercetin 3-(2-caffeoylsophoroside) 7-glucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Quercetin 3-(2-caffeoylsophoroside) 7-glucoside.

Structure

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


  Mrv0541 05061312102D          

 67 73  0  0  0  0            999 V2000
    8.5737   -2.4750    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
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
    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
    8.5737   -1.6500    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
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -2.4750    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
   10.0026   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -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
   -0.7145    2.0625    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
   -1.4289    2.4750    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
   -2.1434    2.0625    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
   -1.4289    0.8250    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
    0.0000    3.3000    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
   10.7171   -2.8875    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
   10.7171   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    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
    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
   -2.8579    0.8250    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
   -0.7145    1.2375    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
  4  1  2  0  0  0  0
  5  3  2  0  0  0  0
  6  2  2  0  0  0  0
 14  1  1  0  0  0  0
 14  2  1  0  0  0  0
 14  7  2  0  0  0  0
 15  3  1  0  0  0  0
 15  8  2  0  0  0  0
 16  9  2  0  0  0  0
 16 10  1  0  0  0  0
 17  4  1  0  0  0  0
 18  5  1  0  0  0  0
 19  7  1  0  0  0  0
 19 17  2  0  0  0  0
 20  8  1  0  0  0  0
 20 18  2  0  0  0  0
 21  9  1  0  0  0  0
 22 10  2  0  0  0  0
 23 11  1  0  0  0  0
 24 12  1  0  0  0  0
 25 13  1  0  0  0  0
 26  6  1  0  0  0  0
 27 21  2  0  0  0  0
 27 22  1  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 27  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 32  1  0  0  0  0
 36 15  1  0  0  0  0
 37 31  1  0  0  0  0
 37 36  2  0  0  0  0
 38 33  1  0  0  0  0
 39 34  1  0  0  0  0
 40 35  1  0  0  0  0
 41 38  1  0  0  0  0
 42 39  1  0  0  0  0
 43 11  1  0  0  0  0
 44 12  1  0  0  0  0
 45 13  1  0  0  0  0
 46 17  1  0  0  0  0
 47 18  1  0  0  0  0
 48 19  1  0  0  0  0
 49 20  1  0  0  0  0
 50 21  1  0  0  0  0
 51 26  2  0  0  0  0
 52 28  1  0  0  0  0
 53 29  1  0  0  0  0
 54 30  1  0  0  0  0
 55 31  2  0  0  0  0
 56 32  1  0  0  0  0
 57 33  1  0  0  0  0
 58 34  1  0  0  0  0
 59 35  1  0  0  0  0
 60 16  1  0  0  0  0
 60 40  1  0  0  0  0
 61 22  1  0  0  0  0
 61 36  1  0  0  0  0
 62 23  1  0  0  0  0
 62 40  1  0  0  0  0
 63 24  1  0  0  0  0
 63 41  1  0  0  0  0
 64 25  1  0  0  0  0
 64 42  1  0  0  0  0
 65 26  1  0  0  0  0
 65 38  1  0  0  0  0
 66 37  1  0  0  0  0
 66 42  1  0  0  0  0
 67 39  1  0  0  0  0
 67 41  1  0  0  0  0
M  END

HMDB0040841
     RDKit          3D
Quercetin 3-(2-caffeoylsophoroside) 7-glucoside
113119  0  0  0  0  0  0  0  0999 V2000
   -6.5666    1.9123   -1.6212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6117    0.8618   -0.9312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4686   -0.2661   -1.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4920   -1.3531   -0.6006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3034   -2.4952   -0.9377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1010   -2.5078   -2.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8889   -3.6198   -2.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8560   -4.7309   -1.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6052   -5.8493   -1.7942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0509   -4.7178   -0.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9944   -5.8207    0.4319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2916   -3.6305   -0.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8629    0.7466    0.2245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0391    1.7721    0.6791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5898    1.3976    0.8676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9098    1.8057   -0.2384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1388    0.8737   -0.9052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7183    1.4203   -0.7716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1296    1.0459    0.4595 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2335    0.8218    0.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1368    1.7453    0.9099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8254    3.0681    1.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5724    3.4539    1.7837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3255    4.7428    2.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3422    5.6241    2.4261 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0902    6.9035    2.9186 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6267    5.2374    2.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6295    6.1779    2.2536 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8536    3.9776    1.5991 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4250    1.3991    0.8447 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8767    0.2660    0.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2217   -0.0310    0.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7046   -1.2430   -0.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0442   -1.4345   -0.1042 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8176   -2.5150   -0.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5878   -2.9095    0.6170 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3233   -4.0163    0.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8498   -4.7371    1.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7830   -5.1488    2.2129 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5099   -3.4999   -0.5721 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4374   -3.0359    0.3582 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1292   -2.4169   -1.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7912   -1.2300   -1.2120 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6750   -2.2101   -1.7034 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1481   -2.8424   -2.8275 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8405   -2.2078   -0.5464 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4753   -1.9239   -0.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5807   -2.8816   -0.9550 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0223   -0.7136   -0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6732   -0.3954    0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8553   -1.2726   -0.4013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8193    2.7763   -0.9152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5816    3.2044   -1.9603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7578    4.2632   -2.7130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4622    5.3203   -1.8516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9710    2.1790   -2.9561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9309    2.0628   -3.9047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3711    0.8529   -2.3955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6498    0.4641   -2.7465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0563    2.0749    1.9859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5530    1.5439    3.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8039    0.3324    3.6289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2999   -0.1935    4.8043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0494    1.2800    3.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3305    0.0148    2.6019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5576    2.2772    2.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0633    3.5500    2.2396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0396   -0.1430   -2.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8742   -1.3891    0.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1543   -1.6736   -2.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5231   -3.6481   -3.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2026   -5.8861   -2.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4082   -5.8261    1.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6563   -3.6213    0.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1371    2.6207   -0.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5307    0.3447    1.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437   -0.1293   -0.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0518    1.0908   -1.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2796    2.8281    1.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6754    5.0367    2.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8281    7.5858    3.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5955    6.0099    2.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8449    3.6825    1.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9102    0.7359    0.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1651   -3.3639   -0.7809 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7117   -4.6715   -0.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4373   -4.0046    2.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4577   -5.6185    1.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9416   -4.8823    1.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061312102D          

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M  END
> <DATABASE_ID>
HMDB0040841

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2=CC(O)=C3C(OC(C4=CC(O)=C(O)C=C4)=C(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4OC(=O)\C=C\C4=CC(O)=C(O)C=C4)C3=O)=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C42H46O25/c43-11-23-28(52)32(56)35(59)40(62-23)60-16-9-21(50)27-22(10-16)61-36(15-3-5-18(47)20(49)8-15)37(31(27)55)66-42-39(34(58)30(54)25(13-45)64-42)67-41-38(33(57)29(53)24(12-44)63-41)65-26(51)6-2-14-1-4-17(46)19(48)7-14/h1-10,23-25,28-30,32-35,38-50,52-54,56-59H,11-13H2/b6-2+

> <INCHI_KEY>
QBXRXORKIXERDE-QHHAFSJGSA-N

> <FORMULA>
C42H46O25

> <MOLECULAR_WEIGHT>
950.7996

> <EXACT_MASS>
950.232817022

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
90.25023151222965

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.68

> <JCHEM_LOGP>
-1.7569789603333335

> <ALOGPS_LOGS>
-2.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.651123709890607

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.074036003699407

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6858406543473263

> <JCHEM_POLAR_SURFACE_AREA>
411.4300000000002

> <JCHEM_REFRACTIVITY>
217.36270000000013

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.42e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040841
     RDKit          3D
Quercetin 3-(2-caffeoylsophoroside) 7-glucoside
113119  0  0  0  0  0  0  0  0999 V2000
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    1.8254    3.0681    1.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5724    3.4539    1.7837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3255    4.7428    2.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3422    5.6241    2.4261 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0902    6.9035    2.9186 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6295    6.1779    2.2536 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1754   -3.1887   -0.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8626   -3.7857   -1.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5100    3.7655   -1.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1652    3.7607   -3.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4057    4.5831   -3.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1627    5.3529   -1.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4298    2.3286    3.9444 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7951   -1.0443    4.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5699    1.4489    4.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3020   -0.0342    2.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7924    3.7373    3.1527 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      16.004  -4.620   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       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.338  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.338  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      18.672  -4.620   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      18.672  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       9.336 -10.010   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      20.005  -5.390   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      20.005  -2.310   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      12.003  -0.770   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -2.667   6.160   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      13.337  -7.700   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -5.335   4.620   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      13.337  -4.620   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      -5.335   1.540   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      -1.334   2.310   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    4   14                                                       
CONECT    2    6   14                                                       
CONECT    3    5   15                                                       
CONECT    4    1   17                                                       
CONECT    5    3   18                                                       
CONECT    6    2   26                                                       
CONECT    7   14   19                                                       
CONECT    8   15   20                                                       
CONECT    9   16   21                                                       
CONECT   10   16   22                                                       
CONECT   11   23   43                                                       
CONECT   12   24   44                                                       
CONECT   13   25   45                                                       
CONECT   14    1    2    7                                                  
CONECT   15    3    8   36                                                  
CONECT   16    9   10   60                                                  
CONECT   17    4   19   46                                                  
CONECT   18    5   20   47                                                  
CONECT   19    7   17   48                                                  
CONECT   20    8   18   49                                                  
CONECT   21    9   27   50                                                  
CONECT   22   10   27   61                                                  
CONECT   23   11   28   62                                                  
CONECT   24   12   29   63                                                  
CONECT   25   13   30   64                                                  
CONECT   26    6   51   65                                                  
CONECT   27   21   22   31                                                  
CONECT   28   23   32   52                                                  
CONECT   29   24   33   53                                                  
CONECT   30   25   34   54                                                  
CONECT   31   27   37   55                                                  
CONECT   32   28   35   56                                                  
CONECT   33   29   38   57                                                  
CONECT   34   30   39   58                                                  
CONECT   35   32   40   59                                                  
CONECT   36   15   37   61                                                  
CONECT   37   31   36   66                                                  
CONECT   38   33   41   65                                                  
CONECT   39   34   42   67                                                  
CONECT   40   35   60   62                                                  
CONECT   41   38   63   67                                                  
CONECT   42   39   64   66                                                  
CONECT   43   11                                                            
CONECT   44   12                                                            
CONECT   45   13                                                            
CONECT   46   17                                                            
CONECT   47   18                                                            
CONECT   48   19                                                            
CONECT   49   20                                                            
CONECT   50   21                                                            
CONECT   51   26                                                            
CONECT   52   28                                                            
CONECT   53   29                                                            
CONECT   54   30                                                            
CONECT   55   31                                                            
CONECT   56   32                                                            
CONECT   57   33                                                            
CONECT   58   34                                                            
CONECT   59   35                                                            
CONECT   60   16   40                                                       
CONECT   61   22   36                                                       
CONECT   62   23   40                                                       
CONECT   63   24   41                                                       
CONECT   64   25   42                                                       
CONECT   65   26   38                                                       
CONECT   66   37   42                                                       
CONECT   67   39   41                                                       
MASTER        0    0    0    0    0    0    0    0   67    0  146    0
END

COMPND    HMDB0040841
HETATM    1  O1  UNL     1      -6.567   1.912  -1.621  1.00  0.00           O  
HETATM    2  C1  UNL     1      -6.612   0.862  -0.931  1.00  0.00           C  
HETATM    3  C2  UNL     1      -7.469  -0.266  -1.346  1.00  0.00           C  
HETATM    4  C3  UNL     1      -7.492  -1.353  -0.601  1.00  0.00           C  
HETATM    5  C4  UNL     1      -8.303  -2.495  -0.938  1.00  0.00           C  
HETATM    6  C5  UNL     1      -9.101  -2.508  -2.042  1.00  0.00           C  
HETATM    7  C6  UNL     1      -9.889  -3.620  -2.360  1.00  0.00           C  
HETATM    8  C7  UNL     1      -9.856  -4.731  -1.535  1.00  0.00           C  
HETATM    9  O2  UNL     1     -10.605  -5.849  -1.794  1.00  0.00           O  
HETATM   10  C8  UNL     1      -9.051  -4.718  -0.421  1.00  0.00           C  
HETATM   11  O3  UNL     1      -8.994  -5.821   0.432  1.00  0.00           O  
HETATM   12  C9  UNL     1      -8.292  -3.630  -0.125  1.00  0.00           C  
HETATM   13  O4  UNL     1      -5.863   0.747   0.225  1.00  0.00           O  
HETATM   14  C10 UNL     1      -5.039   1.772   0.679  1.00  0.00           C  
HETATM   15  C11 UNL     1      -3.590   1.398   0.868  1.00  0.00           C  
HETATM   16  O5  UNL     1      -2.910   1.806  -0.238  1.00  0.00           O  
HETATM   17  C12 UNL     1      -2.139   0.874  -0.905  1.00  0.00           C  
HETATM   18  C13 UNL     1      -0.718   1.420  -0.772  1.00  0.00           C  
HETATM   19  O6  UNL     1      -0.130   1.046   0.459  1.00  0.00           O  
HETATM   20  C14 UNL     1       1.234   0.822   0.474  1.00  0.00           C  
HETATM   21  C15 UNL     1       2.137   1.745   0.910  1.00  0.00           C  
HETATM   22  C16 UNL     1       1.825   3.068   1.443  1.00  0.00           C  
HETATM   23  C17 UNL     1       0.572   3.454   1.784  1.00  0.00           C  
HETATM   24  C18 UNL     1       0.325   4.743   2.279  1.00  0.00           C  
HETATM   25  C19 UNL     1       1.342   5.624   2.426  1.00  0.00           C  
HETATM   26  O7  UNL     1       1.090   6.904   2.919  1.00  0.00           O  
HETATM   27  C20 UNL     1       2.627   5.237   2.082  1.00  0.00           C  
HETATM   28  O8  UNL     1       3.630   6.178   2.254  1.00  0.00           O  
HETATM   29  C21 UNL     1       2.854   3.978   1.599  1.00  0.00           C  
HETATM   30  O9  UNL     1       3.425   1.399   0.845  1.00  0.00           O  
HETATM   31  C22 UNL     1       3.877   0.266   0.408  1.00  0.00           C  
HETATM   32  C23 UNL     1       5.222  -0.031   0.366  1.00  0.00           C  
HETATM   33  C24 UNL     1       5.705  -1.243  -0.101  1.00  0.00           C  
HETATM   34  O10 UNL     1       7.044  -1.434  -0.104  1.00  0.00           O  
HETATM   35  C25 UNL     1       7.818  -2.515  -0.498  1.00  0.00           C  
HETATM   36  O11 UNL     1       8.588  -2.910   0.617  1.00  0.00           O  
HETATM   37  C26 UNL     1       9.323  -4.016   0.210  1.00  0.00           C  
HETATM   38  C27 UNL     1       9.850  -4.737   1.438  1.00  0.00           C  
HETATM   39  O12 UNL     1       8.783  -5.149   2.213  1.00  0.00           O  
HETATM   40  C28 UNL     1      10.510  -3.500  -0.572  1.00  0.00           C  
HETATM   41  O13 UNL     1      11.437  -3.036   0.358  1.00  0.00           O  
HETATM   42  C29 UNL     1      10.129  -2.417  -1.539  1.00  0.00           C  
HETATM   43  O14 UNL     1      10.791  -1.230  -1.212  1.00  0.00           O  
HETATM   44  C30 UNL     1       8.675  -2.210  -1.703  1.00  0.00           C  
HETATM   45  O15 UNL     1       8.148  -2.842  -2.827  1.00  0.00           O  
HETATM   46  C31 UNL     1       4.841  -2.208  -0.546  1.00  0.00           C  
HETATM   47  C32 UNL     1       3.475  -1.924  -0.511  1.00  0.00           C  
HETATM   48  O16 UNL     1       2.581  -2.882  -0.955  1.00  0.00           O  
HETATM   49  C33 UNL     1       3.022  -0.714  -0.042  1.00  0.00           C  
HETATM   50  C34 UNL     1       1.673  -0.395   0.005  1.00  0.00           C  
HETATM   51  O17 UNL     1       0.855  -1.273  -0.401  1.00  0.00           O  
HETATM   52  O18 UNL     1      -0.819   2.776  -0.915  1.00  0.00           O  
HETATM   53  C35 UNL     1      -1.582   3.204  -1.960  1.00  0.00           C  
HETATM   54  C36 UNL     1      -0.758   4.263  -2.713  1.00  0.00           C  
HETATM   55  O19 UNL     1      -0.462   5.320  -1.852  1.00  0.00           O  
HETATM   56  C37 UNL     1      -1.971   2.179  -2.956  1.00  0.00           C  
HETATM   57  O20 UNL     1      -0.931   2.063  -3.905  1.00  0.00           O  
HETATM   58  C38 UNL     1      -2.371   0.853  -2.396  1.00  0.00           C  
HETATM   59  O21 UNL     1      -3.650   0.464  -2.747  1.00  0.00           O  
HETATM   60  O22 UNL     1      -3.056   2.075   1.986  1.00  0.00           O  
HETATM   61  C39 UNL     1      -3.553   1.544   3.172  1.00  0.00           C  
HETATM   62  C40 UNL     1      -2.804   0.332   3.629  1.00  0.00           C  
HETATM   63  O23 UNL     1      -3.300  -0.193   4.804  1.00  0.00           O  
HETATM   64  C41 UNL     1      -5.049   1.280   3.061  1.00  0.00           C  
HETATM   65  O24 UNL     1      -5.330   0.015   2.602  1.00  0.00           O  
HETATM   66  C42 UNL     1      -5.558   2.277   2.025  1.00  0.00           C  
HETATM   67  O25 UNL     1      -5.063   3.550   2.240  1.00  0.00           O  
HETATM   68  H1  UNL     1      -8.040  -0.143  -2.252  1.00  0.00           H  
HETATM   69  H2  UNL     1      -6.874  -1.389   0.306  1.00  0.00           H  
HETATM   70  H3  UNL     1      -9.154  -1.674  -2.698  1.00  0.00           H  
HETATM   71  H4  UNL     1     -10.523  -3.648  -3.222  1.00  0.00           H  
HETATM   72  H5  UNL     1     -11.203  -5.886  -2.600  1.00  0.00           H  
HETATM   73  H6  UNL     1      -8.408  -5.826   1.256  1.00  0.00           H  
HETATM   74  H7  UNL     1      -7.656  -3.621   0.758  1.00  0.00           H  
HETATM   75  H8  UNL     1      -5.137   2.621  -0.048  1.00  0.00           H  
HETATM   76  H9  UNL     1      -3.531   0.345   1.131  1.00  0.00           H  
HETATM   77  H10 UNL     1      -2.144  -0.129  -0.459  1.00  0.00           H  
HETATM   78  H11 UNL     1      -0.052   1.091  -1.624  1.00  0.00           H  
HETATM   79  H12 UNL     1      -0.280   2.828   1.722  1.00  0.00           H  
HETATM   80  H13 UNL     1      -0.675   5.037   2.542  1.00  0.00           H  
HETATM   81  H14 UNL     1       1.828   7.586   3.041  1.00  0.00           H  
HETATM   82  H15 UNL     1       4.595   6.010   2.037  1.00  0.00           H  
HETATM   83  H16 UNL     1       3.845   3.682   1.334  1.00  0.00           H  
HETATM   84  H17 UNL     1       5.910   0.736   0.721  1.00  0.00           H  
HETATM   85  H18 UNL     1       7.165  -3.364  -0.781  1.00  0.00           H  
HETATM   86  H19 UNL     1       8.712  -4.672  -0.416  1.00  0.00           H  
HETATM   87  H20 UNL     1      10.437  -4.005   2.057  1.00  0.00           H  
HETATM   88  H21 UNL     1      10.458  -5.618   1.170  1.00  0.00           H  
HETATM   89  H22 UNL     1       7.942  -4.882   1.802  1.00  0.00           H  
HETATM   90  H23 UNL     1      10.964  -4.386  -1.063  1.00  0.00           H  
HETATM   91  H24 UNL     1      11.812  -2.163   0.109  1.00  0.00           H  
HETATM   92  H25 UNL     1      10.554  -2.716  -2.543  1.00  0.00           H  
HETATM   93  H26 UNL     1      10.782  -0.620  -1.971  1.00  0.00           H  
HETATM   94  H27 UNL     1       8.528  -1.106  -1.910  1.00  0.00           H  
HETATM   95  H28 UNL     1       7.159  -2.909  -2.691  1.00  0.00           H  
HETATM   96  H29 UNL     1       5.175  -3.189  -0.927  1.00  0.00           H  
HETATM   97  H30 UNL     1       2.863  -3.786  -1.307  1.00  0.00           H  
HETATM   98  H31 UNL     1      -2.510   3.766  -1.643  1.00  0.00           H  
HETATM   99  H32 UNL     1       0.165   3.761  -3.020  1.00  0.00           H  
HETATM  100  H33 UNL     1      -1.406   4.583  -3.562  1.00  0.00           H  
HETATM  101  H34 UNL     1      -1.163   5.353  -1.164  1.00  0.00           H  
HETATM  102  H35 UNL     1      -2.854   2.564  -3.536  1.00  0.00           H  
HETATM  103  H36 UNL     1      -1.307   1.827  -4.793  1.00  0.00           H  
HETATM  104  H37 UNL     1      -1.683   0.087  -2.813  1.00  0.00           H  
HETATM  105  H38 UNL     1      -3.739  -0.522  -2.736  1.00  0.00           H  
HETATM  106  H39 UNL     1      -3.430   2.329   3.944  1.00  0.00           H  
HETATM  107  H40 UNL     1      -2.792  -0.492   2.889  1.00  0.00           H  
HETATM  108  H41 UNL     1      -1.735   0.582   3.810  1.00  0.00           H  
HETATM  109  H42 UNL     1      -3.795  -1.044   4.663  1.00  0.00           H  
HETATM  110  H43 UNL     1      -5.570   1.449   4.020  1.00  0.00           H  
HETATM  111  H44 UNL     1      -6.302  -0.034   2.436  1.00  0.00           H  
HETATM  112  H45 UNL     1      -6.672   2.252   1.978  1.00  0.00           H  
HETATM  113  H46 UNL     1      -4.792   3.737   3.153  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   13
CONECT    3    4    4   68
CONECT    4    5   69
CONECT    5    6    6   12
CONECT    6    7   70
CONECT    7    8    8   71
CONECT    8    9   10
CONECT    9   72
CONECT   10   11   12   12
CONECT   11   73
CONECT   12   74
CONECT   13   14
CONECT   14   15   66   75
CONECT   15   16   60   76
CONECT   16   17
CONECT   17   18   58   77
CONECT   18   19   52   78
CONECT   19   20
CONECT   20   21   21   50
CONECT   21   22   30
CONECT   22   23   23   29
CONECT   23   24   79
CONECT   24   25   25   80
CONECT   25   26   27
CONECT   26   81
CONECT   27   28   29   29
CONECT   28   82
CONECT   29   83
CONECT   30   31
CONECT   31   32   32   49
CONECT   32   33   84
CONECT   33   34   46   46
CONECT   34   35
CONECT   35   36   44   85
CONECT   36   37
CONECT   37   38   40   86
CONECT   38   39   87   88
CONECT   39   89
CONECT   40   41   42   90
CONECT   41   91
CONECT   42   43   44   92
CONECT   43   93
CONECT   44   45   94
CONECT   45   95
CONECT   46   47   96
CONECT   47   48   49   49
CONECT   48   97
CONECT   49   50
CONECT   50   51   51
CONECT   52   53
CONECT   53   54   56   98
CONECT   54   55   99  100
CONECT   55  101
CONECT   56   57   58  102
CONECT   57  103
CONECT   58   59  104
CONECT   59  105
CONECT   60   61
CONECT   61   62   64  106
CONECT   62   63  107  108
CONECT   63  109
CONECT   64   65   66  110
CONECT   65  111
CONECT   66   67  112
CONECT   67  113
END

HMDB0040841
     RDKit          3D
Quercetin 3-(2-caffeoylsophoroside) 7-glucoside
113119  0  0  0  0  0  0  0  0999 V2000
   -6.5666    1.9123   -1.6212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6117    0.8618   -0.9312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4686   -0.2661   -1.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4920   -1.3531   -0.6006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3034   -2.4952   -0.9377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1010   -2.5078   -2.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8889   -3.6198   -2.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8560   -4.7309   -1.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6052   -5.8493   -1.7942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0509   -4.7178   -0.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9944   -5.8207    0.4319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2916   -3.6305   -0.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8629    0.7466    0.2245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0391    1.7721    0.6791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5898    1.3976    0.8676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9098    1.8057   -0.2384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1388    0.8737   -0.9052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7183    1.4203   -0.7716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1296    1.0459    0.4595 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2335    0.8218    0.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1368    1.7453    0.9099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8254    3.0681    1.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5724    3.4539    1.7837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3255    4.7428    2.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3422    5.6241    2.4261 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0902    6.9035    2.9186 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6267    5.2374    2.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6295    6.1779    2.2536 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8536    3.9776    1.5991 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4250    1.3991    0.8447 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8767    0.2660    0.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2217   -0.0310    0.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7046   -1.2430   -0.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0442   -1.4345   -0.1042 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8176   -2.5150   -0.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5878   -2.9095    0.6170 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3233   -4.0163    0.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8498   -4.7371    1.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7830   -5.1488    2.2129 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5099   -3.4999   -0.5721 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4374   -3.0359    0.3582 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1292   -2.4169   -1.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7912   -1.2300   -1.2120 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6750   -2.2101   -1.7034 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1481   -2.8424   -2.8275 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8405   -2.2078   -0.5464 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4753   -1.9239   -0.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5807   -2.8816   -0.9550 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0223   -0.7136   -0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6732   -0.3954    0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8553   -1.2726   -0.4013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8193    2.7763   -0.9152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5816    3.2044   -1.9603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7578    4.2632   -2.7130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4622    5.3203   -1.8516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9710    2.1790   -2.9561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9309    2.0628   -3.9047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3711    0.8529   -2.3955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6498    0.4641   -2.7465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0563    2.0749    1.9859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5530    1.5439    3.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8039    0.3324    3.6289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2999   -0.1935    4.8043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0494    1.2800    3.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3305    0.0148    2.6019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5576    2.2772    2.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0633    3.5500    2.2396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0396   -0.1430   -2.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8742   -1.3891    0.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1543   -1.6736   -2.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5231   -3.6481   -3.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2026   -5.8861   -2.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4082   -5.8261    1.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6563   -3.6213    0.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1371    2.6207   -0.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5307    0.3447    1.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437   -0.1293   -0.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0518    1.0908   -1.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2796    2.8281    1.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6754    5.0367    2.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8281    7.5858    3.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5955    6.0099    2.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8449    3.6825    1.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9102    0.7359    0.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1651   -3.3639   -0.7809 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7117   -4.6715   -0.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4373   -4.0046    2.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4577   -5.6185    1.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9416   -4.8823    1.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9638   -4.3860   -1.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8117   -2.1630    0.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5542   -2.7158   -2.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7824   -0.6203   -1.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5284   -1.1059   -1.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1588   -2.9087   -2.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1754   -3.1887   -0.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8626   -3.7857   -1.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5100    3.7655   -1.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1652    3.7607   -3.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4057    4.5831   -3.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1627    5.3529   -1.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8537    2.5641   -3.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3071    1.8274   -4.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6831    0.0870   -2.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7392   -0.5225   -2.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4298    2.3286    3.9444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7920   -0.4919    2.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347    0.5816    3.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7951   -1.0443    4.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5699    1.4489    4.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3020   -0.0342    2.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6722    2.2518    1.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7924    3.7373    3.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
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  2 13  1  0
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M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Quercetin 3-(2'''-(e)-caffeylsophoroside]-7-glucoside	HMDB
2-[(2-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₄₂H₄₆O₂₅

Average Molecular Weight

950.7996

Monoisotopic Molecular Weight

950.232817022

IUPAC Name

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

Traditional Name

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

CAS Registry Number

151649-67-1

SMILES

OCC1OC(OC2=CC(O)=C3C(OC(C4=CC(O)=C(O)C=C4)=C(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4OC(=O)\C=C\C4=CC(O)=C(O)C=C4)C3=O)=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C42H46O25/c43-11-23-28(52)32(56)35(59)40(62-23)60-16-9-21(50)27-22(10-16)61-36(15-3-5-18(47)20(49)8-15)37(31(27)55)66-42-39(34(58)30(54)25(13-45)64-42)67-41-38(33(57)29(53)24(12-44)63-41)65-26(51)6-2-14-1-4-17(46)19(48)7-14/h1-10,23-25,28-30,32-35,38-50,52-54,56-59H,11-13H2/b6-2+

InChI Key

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0040841)
Cytoplasm (HMDB: HMDB0040841)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040841)

Source

Exogenous

Exogenous (HMDB: HMDB0040841)

Food

Food (HMDB: HMDB0040841)

Vegetable

Cabbage

Cauliflower (FooDB: FOOD00031)

Brassica

Brassicas (FooDB: FOOD00857)

Endogenous

Plant

Plant (HMDB: HMDB0040841)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0040841)

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	2.42 g/L	ALOGPS
logP	0.68	ALOGPS
logP	-1.8	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	8.07	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	24	ChemAxon
Hydrogen Donor Count	15	ChemAxon
Polar Surface Area	411.43 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	217.36 m³·mol⁻¹	ChemAxon
Polarizability	90.25 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]+	300.383	30932474
DeepCCS	[M-H]-	298.468	30932474
DeepCCS	[M-2H]-	332.103	30932474
DeepCCS	[M+Na]+	306.296	30932474
AllCCS	[M+H]+	274.9	32859911
AllCCS	[M+H-H2O]+	275.5	32859911
AllCCS	[M+NH4]+	274.4	32859911
AllCCS	[M+Na]+	274.2	32859911
AllCCS	[M-H]-	272.0	32859911
AllCCS	[M+Na-2H]-	277.2	32859911
AllCCS	[M+HCOO]-	282.8	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.	3.6 minutes	32390414
Predicted by Siyang on May 30, 2022	13.0782 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	5.96 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	326.0 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1957.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	197.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	118.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	185.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	106.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	400.8 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	449.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	1093.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	809.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	383.7 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	1439.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	275.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	310.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	438.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	498.6 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	394.9 seconds	40023050

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 - Quercetin 3-(2-caffeoylsophoroside) 7-glucoside 10V, Positive-QTOF	splash10-0cgj-0402906404-64270d28983c8afad099	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(2-caffeoylsophoroside) 7-glucoside 20V, Positive-QTOF	splash10-0wmj-0304903200-5457025cc6983734db5c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(2-caffeoylsophoroside) 7-glucoside 40V, Positive-QTOF	splash10-0ik9-0615902000-1439cfc5b7cc6963b78c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(2-caffeoylsophoroside) 7-glucoside 10V, Negative-QTOF	splash10-01ta-0714529527-7f61f5c1476358f8a9f2	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(2-caffeoylsophoroside) 7-glucoside 20V, Negative-QTOF	splash10-01t9-0911403102-913d84f40bae0074f0e5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(2-caffeoylsophoroside) 7-glucoside 40V, Negative-QTOF	splash10-01t9-0912200010-16f86a7606f604344f1a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(2-caffeoylsophoroside) 7-glucoside 10V, Negative-QTOF	splash10-0002-0000000009-f763c3dd52d54d406d66	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(2-caffeoylsophoroside) 7-glucoside 20V, Negative-QTOF	splash10-000b-0000000509-d00308dd80018437903c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(2-caffeoylsophoroside) 7-glucoside 40V, Negative-QTOF	splash10-000i-0000000901-076add090f0247c54c5f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(2-caffeoylsophoroside) 7-glucoside 10V, Positive-QTOF	splash10-0f79-0000000904-a53e91c0d68318cce68f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(2-caffeoylsophoroside) 7-glucoside 20V, Positive-QTOF	splash10-000i-0000000901-1016cd74b21822504049	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(2-caffeoylsophoroside) 7-glucoside 40V, Positive-QTOF	splash10-000i-0000000900-7ea5741f51d88371c4a4	2021-09-22	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

FDB020666

KNApSAcK ID

C00005996

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

131752951

PDB ID

Not Available

ChEBI ID

169871

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 Quercetin 3-(2-caffeoylsophoroside) 7-glucoside (HMDB0040841)

MOL for HMDB0040841 (Quercetin 3-(2-caffeoylsophoroside) 7-glucoside)

3D MOL for HMDB0040841 (Quercetin 3-(2-caffeoylsophoroside) 7-glucoside)

3D SDF for HMDB0040841 (Quercetin 3-(2-caffeoylsophoroside) 7-glucoside)

3D-SDF for HMDB0040841 (Quercetin 3-(2-caffeoylsophoroside) 7-glucoside)

PDB for HMDB0040841 (Quercetin 3-(2-caffeoylsophoroside) 7-glucoside)

3D PDB for HMDB0040841 (Quercetin 3-(2-caffeoylsophoroside) 7-glucoside)

SMILES for HMDB0040841 (Quercetin 3-(2-caffeoylsophoroside) 7-glucoside)

INCHI for HMDB0040841 (Quercetin 3-(2-caffeoylsophoroside) 7-glucoside)

Structure for HMDB0040841 (Quercetin 3-(2-caffeoylsophoroside) 7-glucoside)

3D Structure for HMDB0040841 (Quercetin 3-(2-caffeoylsophoroside) 7-glucoside)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

MS/MS Spectra

NMR Spectra