Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:26:03 UTC

Update Date

2022-03-07 02:56:45 UTC

HMDB ID

HMDB0040842

Secondary Accession Numbers

HMDB40842

Metabolite Identification

Common Name

Quercetin 3-(2-feruloylsophoroside) 7-glucoside

Description

Quercetin 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. Thus, quercetin 3-(2-feruloylsophoroside) 7-glucoside is considered to be a flavonoid. Quercetin 3-(2-feruloylsophoroside) 7-glucoside has been detected, but not quantified in, brassicas and cauliflowers (Brassica oleracea var. botrytis). This could make quercetin 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 Quercetin 3-(2-feruloylsophoroside) 7-glucoside.

Structure

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


  Mrv0541 05061312102D          

 68 74  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
    7.8592    2.0625    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
    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
    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
   -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
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    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
    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
    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
    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
  5  2  2  0  0  0  0
  6  4  2  0  0  0  0
  7  3  2  0  0  0  0
 15  2  1  0  0  0  0
 15  3  1  0  0  0  0
 15  8  2  0  0  0  0
 16  4  1  0  0  0  0
 16  9  2  0  0  0  0
 17 10  2  0  0  0  0
 17 11  1  0  0  0  0
 18  6  1  0  0  0  0
 19  5  1  0  0  0  0
 20  9  1  0  0  0  0
 20 18  2  0  0  0  0
 21 10  1  0  0  0  0
 22  8  1  0  0  0  0
 22 19  2  0  0  0  0
 23 11  2  0  0  0  0
 24 12  1  0  0  0  0
 25 13  1  0  0  0  0
 26 14  1  0  0  0  0
 27  7  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 16  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 12  1  0  0  0  0
 45 13  1  0  0  0  0
 46 14  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 27  2  0  0  0  0
 52 29  1  0  0  0  0
 53 30  1  0  0  0  0
 54 31  1  0  0  0  0
 55 32  2  0  0  0  0
 56 33  1  0  0  0  0
 57 34  1  0  0  0  0
 58 35  1  0  0  0  0
 59 36  1  0  0  0  0
 60  1  1  0  0  0  0
 60 22  1  0  0  0  0
 61 17  1  0  0  0  0
 61 41  1  0  0  0  0
 62 23  1  0  0  0  0
 62 37  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 43  1  0  0  0  0
 66 27  1  0  0  0  0
 66 39  1  0  0  0  0
 67 38  1  0  0  0  0
 67 43  1  0  0  0  0
 68 40  1  0  0  0  0
 68 42  1  0  0  0  0
M  END

HMDB0040842
     RDKit          3D
Quercetin 3-(2-feruloylsophoroside) 7-glucoside
116122  0  0  0  0  0  0  0  0999 V2000
    2.7109    3.5448    4.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0163    3.4785    4.8900 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0267    2.7406    4.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8893    2.0125    3.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9449    1.3214    2.6336 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9122    0.5488    1.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8550    0.4265    0.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9061   -0.3602   -0.6072 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0104   -0.9549   -0.8927 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8946   -0.5691   -1.5365 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1187   -1.3580   -2.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2406   -2.4833   -2.9621 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7459   -3.1818   -1.8930 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3988   -3.4181   -1.9593 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5309   -2.8620   -0.9114 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5367   -1.4508   -0.9292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5393   -0.6727   -0.6496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9419   -0.2267    0.5476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2103   -0.5512    1.7662 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0338   -1.0515    1.8694 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5713   -1.3977    3.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8312   -1.2320    4.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3247   -1.5651    5.4900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4642   -0.7145    4.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2268   -0.5397    5.3386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9364   -0.3933    2.9492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0558    0.5406    0.6558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7499    0.8576   -0.4078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981    1.6529   -0.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6714    2.0227   -1.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8001    2.7947   -1.3237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3527    3.2945   -0.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9719    4.6574   -0.1112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3549    5.3109    1.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4040    5.2737    2.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1244    4.0057    2.6399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7093    4.8420    1.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3198    5.8808    2.1924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5198    4.4141    0.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7841    4.0932    0.7438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8698    3.1559   -0.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2452    3.0356   -1.5432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2526    1.5599   -2.6422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1399    0.7836   -2.7986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7301    0.3327   -4.0548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4113    0.4492   -1.6661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2928   -0.3266   -1.7975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9326   -0.7315   -2.9280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8199   -3.2904   -1.2511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9023   -4.5498   -0.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9835   -5.3983   -1.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1881   -4.7126   -1.0509 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4134   -5.2907   -0.7414 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0835   -6.6604   -0.8541 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1743   -4.9404   -1.9797 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253   -5.5396   -1.9421 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -3.3117   -3.9284 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5683   -2.5860   -4.8774 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3117   -3.3483   -6.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7358   -4.6592   -6.1272 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0181   -1.2085   -5.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7142   -1.3635   -5.6462 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0514   -0.3922   -3.8900 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1522    0.4766   -3.8569 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1612    1.3374    3.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3459    2.0658    4.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2585    2.7554    4.9558 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4128    3.4867    6.1342 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1989    2.5866    4.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1878    4.4158    4.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7585    3.6767    3.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9401    1.9999    2.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7883    0.0099    1.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9650    0.9616    0.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1851   -1.7606   -2.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3231   -2.1437   -3.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0574   -2.9995   -2.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7035   -3.2313    0.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6373   -1.1657    1.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5677   -1.8092    3.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8295   -1.4647    6.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1847   -0.1601    5.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9650    0.0121    2.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1631    1.9762    0.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9174    2.8470    0.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4874    6.3908    0.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4680    5.8469    1.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9307    5.8053    3.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0998    3.9750    3.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5904    3.9939    2.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1992    5.6399    2.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4518    5.2239   -0.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3909    3.9160   -0.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1355    2.2729    0.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3135    3.9060   -1.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8550    1.8543   -3.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2794    0.6060   -4.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0933   -4.3652    0.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0407   -6.3762   -0.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7789   -5.6222   -2.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7117   -4.7842   -1.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0070   -5.2225    0.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8263   -7.1981   -1.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6269   -5.2187   -2.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5650   -6.1977   -1.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6458   -2.5294   -4.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2545   -3.1991   -6.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9003   -2.8544   -7.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0509   -4.7948   -5.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6533   -0.7140   -5.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2555   -0.5050   -5.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1516    0.2158   -3.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9486   -0.0061   -3.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0176    0.8052    2.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3096    2.0455    4.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3080    3.4787    6.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  2  0
 18 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 34 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 30 43  2  0
 43 44  1  0
 44 45  1  0
 44 46  2  0
 46 47  1  0
 47 48  2  0
 15 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 50 53  1  0
 53 54  1  0
 53 55  1  0
 55 56  1  0
 12 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 58 61  1  0
 61 62  1  0
 61 63  1  0
 63 64  1  0
  5 65  2  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 67  3  1  0
 63 11  1  0
 55 14  1  0
 47 17  1  0
 26 19  1  0
 46 28  1  0
 41 32  1  0
  1 69  1  0
  1 70  1  0
  1 71  1  0
  4 72  1  0
  6 73  1  0
  7 74  1  0
 11 75  1  0
 12 76  1  0
 14 77  1  0
 15 78  1  0
 20 79  1  0
 21 80  1  0
 23 81  1  0
 25 82  1  0
 26 83  1  0
 29 84  1  0
 32 85  1  0
 34 86  1  0
 35 87  1  0
 35 88  1  0
 36 89  1  0
 37 90  1  0
 38 91  1  0
 39 92  1  0
 40 93  1  0
 41 94  1  0
 42 95  1  0
 43 96  1  0
 45 97  1  0
 50 98  1  0
 51 99  1  0
 51100  1  0
 52101  1  0
 53102  1  0
 54103  1  0
 55104  1  0
 56105  1  0
 58106  1  0
 59107  1  0
 59108  1  0
 60109  1  0
 61110  1  0
 62111  1  0
 63112  1  0
 64113  1  0
 65114  1  0
 66115  1  0
 68116  1  0
M  END


  Mrv0541 05061312102D          

 68 74  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
    7.8592    2.0625    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
    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
    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
   -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
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    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
    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
    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
    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
  5  2  2  0  0  0  0
  6  4  2  0  0  0  0
  7  3  2  0  0  0  0
 15  2  1  0  0  0  0
 15  3  1  0  0  0  0
 15  8  2  0  0  0  0
 16  4  1  0  0  0  0
 16  9  2  0  0  0  0
 17 10  2  0  0  0  0
 17 11  1  0  0  0  0
 18  6  1  0  0  0  0
 19  5  1  0  0  0  0
 20  9  1  0  0  0  0
 20 18  2  0  0  0  0
 21 10  1  0  0  0  0
 22  8  1  0  0  0  0
 22 19  2  0  0  0  0
 23 11  2  0  0  0  0
 24 12  1  0  0  0  0
 25 13  1  0  0  0  0
 26 14  1  0  0  0  0
 27  7  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 16  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 12  1  0  0  0  0
 45 13  1  0  0  0  0
 46 14  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 27  2  0  0  0  0
 52 29  1  0  0  0  0
 53 30  1  0  0  0  0
 54 31  1  0  0  0  0
 55 32  2  0  0  0  0
 56 33  1  0  0  0  0
 57 34  1  0  0  0  0
 58 35  1  0  0  0  0
 59 36  1  0  0  0  0
 60  1  1  0  0  0  0
 60 22  1  0  0  0  0
 61 17  1  0  0  0  0
 61 41  1  0  0  0  0
 62 23  1  0  0  0  0
 62 37  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 43  1  0  0  0  0
 66 27  1  0  0  0  0
 66 39  1  0  0  0  0
 67 38  1  0  0  0  0
 67 43  1  0  0  0  0
 68 40  1  0  0  0  0
 68 42  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040842

> <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(O)=C(O)C=C4)OC(CO)C(O)C3O)OC(CO)C(O)C2O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C43H48O25/c1-60-22-8-15(2-5-19(22)48)3-7-27(51)66-39-34(57)30(53)25(13-45)64-42(39)68-40-35(58)31(54)26(14-46)65-43(40)67-38-32(55)28-21(50)10-17(61-41-36(59)33(56)29(52)24(12-44)63-41)11-23(28)62-37(38)16-4-6-18(47)20(49)9-16/h2-11,24-26,29-31,33-36,39-50,52-54,56-59H,12-14H2,1H3/b7-3+

> <INCHI_KEY>
CBQWFAOISQNPIK-XVNBXDOJSA-N

> <FORMULA>
C43H48O25

> <MOLECULAR_WEIGHT>
964.8262

> <EXACT_MASS>
964.248467086

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
92.32679082702425

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <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-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
0.75

> <JCHEM_LOGP>
-1.611084904333334

> <ALOGPS_LOGS>
-2.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.722639799473084

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.099645516845078

> <JCHEM_PKA_STRONGEST_BASIC>
-3.67894659673041

> <JCHEM_POLAR_SURFACE_AREA>
400.4300000000002

> <JCHEM_REFRACTIVITY>
221.8450000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.10e+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-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040842
     RDKit          3D
Quercetin 3-(2-feruloylsophoroside) 7-glucoside
116122  0  0  0  0  0  0  0  0999 V2000
    2.7109    3.5448    4.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0163    3.4785    4.8900 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0267    2.7406    4.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8893    2.0125    3.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9449    1.3214    2.6336 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9122    0.5488    1.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8550    0.4265    0.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9061   -0.3602   -0.6072 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0104   -0.9549   -0.8927 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8946   -0.5691   -1.5365 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1187   -1.3580   -2.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2406   -2.4833   -2.9621 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7459   -3.1818   -1.8930 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3988   -3.4181   -1.9593 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5309   -2.8620   -0.9114 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5367   -1.4508   -0.9292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5393   -0.6727   -0.6496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9419   -0.2267    0.5476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2103   -0.5512    1.7662 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0338   -1.0515    1.8694 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5713   -1.3977    3.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8312   -1.2320    4.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3247   -1.5651    5.4900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4642   -0.7145    4.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2268   -0.5397    5.3386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9364   -0.3933    2.9492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0558    0.5406    0.6558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7499    0.8576   -0.4078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981    1.6529   -0.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6714    2.0227   -1.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8001    2.7947   -1.3237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3527    3.2945   -0.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9719    4.6574   -0.1112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3549    5.3109    1.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4040    5.2737    2.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1244    4.0057    2.6399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7093    4.8420    1.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3198    5.8808    2.1924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5198    4.4141    0.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7841    4.0932    0.7438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8698    3.1559   -0.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2452    3.0356   -1.5432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2526    1.5599   -2.6422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1399    0.7836   -2.7986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7301    0.3327   -4.0548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4113    0.4492   -1.6661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2928   -0.3266   -1.7975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9326   -0.7315   -2.9280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8199   -3.2904   -1.2511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9023   -4.5498   -0.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9835   -5.3983   -1.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1881   -4.7126   -1.0509 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4134   -5.2907   -0.7414 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0835   -6.6604   -0.8541 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1743   -4.9404   -1.9797 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253   -5.5396   -1.9421 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -3.3117   -3.9284 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5683   -2.5860   -4.8774 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3117   -3.3483   -6.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7358   -4.6592   -6.1272 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0181   -1.2085   -5.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7142   -1.3635   -5.6462 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0514   -0.3922   -3.8900 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1522    0.4766   -3.8569 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1612    1.3374    3.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3459    2.0658    4.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2585    2.7554    4.9558 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4128    3.4867    6.1342 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1989    2.5866    4.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1878    4.4158    4.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7585    3.6767    3.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9401    1.9999    2.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7883    0.0099    1.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9650    0.9616    0.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1851   -1.7606   -2.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3231   -2.1437   -3.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0574   -2.9995   -2.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7035   -3.2313    0.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6373   -1.1657    1.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5677   -1.8092    3.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8295   -1.4647    6.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1847   -0.1601    5.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9650    0.0121    2.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1631    1.9762    0.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9174    2.8470    0.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4874    6.3908    0.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4680    5.8469    1.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9307    5.8053    3.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0998    3.9750    3.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5904    3.9939    2.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1992    5.6399    2.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4518    5.2239   -0.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3909    3.9160   -0.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1355    2.2729    0.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3135    3.9060   -1.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8550    1.8543   -3.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2794    0.6060   -4.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0933   -4.3652    0.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0407   -6.3762   -0.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7789   -5.6222   -2.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7117   -4.7842   -1.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0070   -5.2225    0.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8263   -7.1981   -1.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6269   -5.2187   -2.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5650   -6.1977   -1.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6458   -2.5294   -4.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2545   -3.1991   -6.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9003   -2.8544   -7.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0509   -4.7948   -5.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6533   -0.7140   -5.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2555   -0.5050   -5.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1516    0.2158   -3.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9486   -0.0061   -3.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0176    0.8052    2.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3096    2.0455    4.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3080    3.4787    6.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  2  0
 18 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 34 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 30 43  2  0
 43 44  1  0
 44 45  1  0
 44 46  2  0
 46 47  1  0
 47 48  2  0
 15 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 50 53  1  0
 53 54  1  0
 53 55  1  0
 55 56  1  0
 12 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 58 61  1  0
 61 62  1  0
 61 63  1  0
 63 64  1  0
  5 65  2  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 67  3  1  0
 63 11  1  0
 55 14  1  0
 47 17  1  0
 26 19  1  0
 46 28  1  0
 41 32  1  0
  1 69  1  0
  1 70  1  0
  1 71  1  0
  4 72  1  0
  6 73  1  0
  7 74  1  0
 11 75  1  0
 12 76  1  0
 14 77  1  0
 15 78  1  0
 20 79  1  0
 21 80  1  0
 23 81  1  0
 25 82  1  0
 26 83  1  0
 29 84  1  0
 32 85  1  0
 34 86  1  0
 35 87  1  0
 35 88  1  0
 36 89  1  0
 37 90  1  0
 38 91  1  0
 39 92  1  0
 40 93  1  0
 41 94  1  0
 42 95  1  0
 43 96  1  0
 45 97  1  0
 50 98  1  0
 51 99  1  0
 51100  1  0
 52101  1  0
 53102  1  0
 54103  1  0
 55104  1  0
 56105  1  0
 58106  1  0
 59107  1  0
 59108  1  0
 60109  1  0
 61110  1  0
 62111  1  0
 63112  1  0
 64113  1  0
 65114  1  0
 66115  1  0
 68116  1  0
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      14.671   3.850   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      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -8.002   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.334  -0.770   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      13.337   4.620   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      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       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      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -8.002  -3.080   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      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      10.669   4.620   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       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      -5.335   0.000   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
CONECT    1   60                                                            
CONECT    2    5   15                                                       
CONECT    3    7   15                                                       
CONECT    4    6   16                                                       
CONECT    5    2   19                                                       
CONECT    6    4   18                                                       
CONECT    7    3   27                                                       
CONECT    8   15   22                                                       
CONECT    9   16   20                                                       
CONECT   10   17   21                                                       
CONECT   11   17   23                                                       
CONECT   12   24   44                                                       
CONECT   13   25   45                                                       
CONECT   14   26   46                                                       
CONECT   15    2    3    8                                                  
CONECT   16    4    9   37                                                  
CONECT   17   10   11   61                                                  
CONECT   18    6   20   47                                                  
CONECT   19    5   22   48                                                  
CONECT   20    9   18   49                                                  
CONECT   21   10   28   50                                                  
CONECT   22    8   19   60                                                  
CONECT   23   11   28   62                                                  
CONECT   24   12   29   63                                                  
CONECT   25   13   30   64                                                  
CONECT   26   14   31   65                                                  
CONECT   27    7   51   66                                                  
CONECT   28   21   23   32                                                  
CONECT   29   24   33   52                                                  
CONECT   30   25   34   53                                                  
CONECT   31   26   35   54                                                  
CONECT   32   28   38   55                                                  
CONECT   33   29   36   56                                                  
CONECT   34   30   39   57                                                  
CONECT   35   31   40   58                                                  
CONECT   36   33   41   59                                                  
CONECT   37   16   38   62                                                  
CONECT   38   32   37   67                                                  
CONECT   39   34   42   66                                                  
CONECT   40   35   43   68                                                  
CONECT   41   36   61   63                                                  
CONECT   42   39   64   68                                                  
CONECT   43   40   65   67                                                  
CONECT   44   12                                                            
CONECT   45   13                                                            
CONECT   46   14                                                            
CONECT   47   18                                                            
CONECT   48   19                                                            
CONECT   49   20                                                            
CONECT   50   21                                                            
CONECT   51   27                                                            
CONECT   52   29                                                            
CONECT   53   30                                                            
CONECT   54   31                                                            
CONECT   55   32                                                            
CONECT   56   33                                                            
CONECT   57   34                                                            
CONECT   58   35                                                            
CONECT   59   36                                                            
CONECT   60    1   22                                                       
CONECT   61   17   41                                                       
CONECT   62   23   37                                                       
CONECT   63   24   41                                                       
CONECT   64   25   42                                                       
CONECT   65   26   43                                                       
CONECT   66   27   39                                                       
CONECT   67   38   43                                                       
CONECT   68   40   42                                                       
MASTER        0    0    0    0    0    0    0    0   68    0  148    0
END

COMPND    HMDB0040842
HETATM    1  C1  UNL     1       2.711   3.545   4.325  1.00  0.00           C  
HETATM    2  O1  UNL     1       4.016   3.479   4.890  1.00  0.00           O  
HETATM    3  C2  UNL     1       5.027   2.741   4.299  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.889   2.012   3.132  1.00  0.00           C  
HETATM    5  C4  UNL     1       5.945   1.321   2.634  1.00  0.00           C  
HETATM    6  C5  UNL     1       5.912   0.549   1.403  1.00  0.00           C  
HETATM    7  C6  UNL     1       4.855   0.426   0.599  1.00  0.00           C  
HETATM    8  C7  UNL     1       4.906  -0.360  -0.607  1.00  0.00           C  
HETATM    9  O2  UNL     1       6.010  -0.955  -0.893  1.00  0.00           O  
HETATM   10  O3  UNL     1       3.895  -0.569  -1.536  1.00  0.00           O  
HETATM   11  C8  UNL     1       4.119  -1.358  -2.682  1.00  0.00           C  
HETATM   12  C9  UNL     1       3.241  -2.483  -2.962  1.00  0.00           C  
HETATM   13  O4  UNL     1       2.746  -3.182  -1.893  1.00  0.00           O  
HETATM   14  C10 UNL     1       1.399  -3.418  -1.959  1.00  0.00           C  
HETATM   15  C11 UNL     1       0.531  -2.862  -0.911  1.00  0.00           C  
HETATM   16  O5  UNL     1       0.537  -1.451  -0.929  1.00  0.00           O  
HETATM   17  C12 UNL     1      -0.539  -0.673  -0.650  1.00  0.00           C  
HETATM   18  C13 UNL     1      -0.942  -0.227   0.548  1.00  0.00           C  
HETATM   19  C14 UNL     1      -0.210  -0.551   1.766  1.00  0.00           C  
HETATM   20  C15 UNL     1       1.034  -1.052   1.869  1.00  0.00           C  
HETATM   21  C16 UNL     1       1.571  -1.398   3.086  1.00  0.00           C  
HETATM   22  C17 UNL     1       0.831  -1.232   4.238  1.00  0.00           C  
HETATM   23  O6  UNL     1       1.325  -1.565   5.490  1.00  0.00           O  
HETATM   24  C18 UNL     1      -0.464  -0.715   4.188  1.00  0.00           C  
HETATM   25  O7  UNL     1      -1.227  -0.540   5.339  1.00  0.00           O  
HETATM   26  C19 UNL     1      -0.936  -0.393   2.949  1.00  0.00           C  
HETATM   27  O8  UNL     1      -2.056   0.541   0.656  1.00  0.00           O  
HETATM   28  C20 UNL     1      -2.750   0.858  -0.408  1.00  0.00           C  
HETATM   29  C21 UNL     1      -3.898   1.653  -0.288  1.00  0.00           C  
HETATM   30  C22 UNL     1      -4.671   2.023  -1.375  1.00  0.00           C  
HETATM   31  O9  UNL     1      -5.800   2.795  -1.324  1.00  0.00           O  
HETATM   32  C23 UNL     1      -6.353   3.294  -0.146  1.00  0.00           C  
HETATM   33  O10 UNL     1      -5.972   4.657  -0.111  1.00  0.00           O  
HETATM   34  C24 UNL     1      -6.355   5.311   1.020  1.00  0.00           C  
HETATM   35  C25 UNL     1      -5.404   5.274   2.174  1.00  0.00           C  
HETATM   36  O11 UNL     1      -5.124   4.006   2.640  1.00  0.00           O  
HETATM   37  C26 UNL     1      -7.709   4.842   1.534  1.00  0.00           C  
HETATM   38  O12 UNL     1      -8.320   5.881   2.192  1.00  0.00           O  
HETATM   39  C27 UNL     1      -8.520   4.414   0.319  1.00  0.00           C  
HETATM   40  O13 UNL     1      -9.784   4.093   0.744  1.00  0.00           O  
HETATM   41  C28 UNL     1      -7.870   3.156  -0.207  1.00  0.00           C  
HETATM   42  O14 UNL     1      -8.245   3.036  -1.543  1.00  0.00           O  
HETATM   43  C29 UNL     1      -4.253   1.560  -2.642  1.00  0.00           C  
HETATM   44  C30 UNL     1      -3.140   0.784  -2.799  1.00  0.00           C  
HETATM   45  O15 UNL     1      -2.730   0.333  -4.055  1.00  0.00           O  
HETATM   46  C31 UNL     1      -2.411   0.449  -1.666  1.00  0.00           C  
HETATM   47  C32 UNL     1      -1.293  -0.327  -1.797  1.00  0.00           C  
HETATM   48  O16 UNL     1      -0.933  -0.732  -2.928  1.00  0.00           O  
HETATM   49  O17 UNL     1      -0.820  -3.290  -1.251  1.00  0.00           O  
HETATM   50  C33 UNL     1      -0.902  -4.550  -0.642  1.00  0.00           C  
HETATM   51  C34 UNL     1      -1.984  -5.398  -1.227  1.00  0.00           C  
HETATM   52  O18 UNL     1      -3.188  -4.713  -1.051  1.00  0.00           O  
HETATM   53  C35 UNL     1       0.413  -5.291  -0.741  1.00  0.00           C  
HETATM   54  O19 UNL     1       0.084  -6.660  -0.854  1.00  0.00           O  
HETATM   55  C36 UNL     1       1.174  -4.940  -1.980  1.00  0.00           C  
HETATM   56  O20 UNL     1       2.425  -5.540  -1.942  1.00  0.00           O  
HETATM   57  O21 UNL     1       3.870  -3.312  -3.928  1.00  0.00           O  
HETATM   58  C37 UNL     1       4.568  -2.586  -4.877  1.00  0.00           C  
HETATM   59  C38 UNL     1       4.312  -3.348  -6.207  1.00  0.00           C  
HETATM   60  O22 UNL     1       4.736  -4.659  -6.127  1.00  0.00           O  
HETATM   61  C39 UNL     1       4.018  -1.209  -5.147  1.00  0.00           C  
HETATM   62  O23 UNL     1       2.714  -1.363  -5.646  1.00  0.00           O  
HETATM   63  C40 UNL     1       4.051  -0.392  -3.890  1.00  0.00           C  
HETATM   64  O24 UNL     1       5.152   0.477  -3.857  1.00  0.00           O  
HETATM   65  C41 UNL     1       7.161   1.337   3.284  1.00  0.00           C  
HETATM   66  C42 UNL     1       7.346   2.066   4.478  1.00  0.00           C  
HETATM   67  C43 UNL     1       6.258   2.755   4.956  1.00  0.00           C  
HETATM   68  O25 UNL     1       6.413   3.487   6.134  1.00  0.00           O  
HETATM   69  H1  UNL     1       2.199   2.587   4.605  1.00  0.00           H  
HETATM   70  H2  UNL     1       2.188   4.416   4.749  1.00  0.00           H  
HETATM   71  H3  UNL     1       2.759   3.677   3.228  1.00  0.00           H  
HETATM   72  H4  UNL     1       3.940   2.000   2.625  1.00  0.00           H  
HETATM   73  H5  UNL     1       6.788   0.010   1.064  1.00  0.00           H  
HETATM   74  H6  UNL     1       3.965   0.962   0.913  1.00  0.00           H  
HETATM   75  H7  UNL     1       5.185  -1.761  -2.665  1.00  0.00           H  
HETATM   76  H8  UNL     1       2.323  -2.144  -3.542  1.00  0.00           H  
HETATM   77  H9  UNL     1       1.057  -2.999  -2.968  1.00  0.00           H  
HETATM   78  H10 UNL     1       0.703  -3.231   0.090  1.00  0.00           H  
HETATM   79  H11 UNL     1       1.637  -1.166   1.003  1.00  0.00           H  
HETATM   80  H12 UNL     1       2.568  -1.809   3.207  1.00  0.00           H  
HETATM   81  H13 UNL     1       0.830  -1.465   6.345  1.00  0.00           H  
HETATM   82  H14 UNL     1      -2.185  -0.160   5.260  1.00  0.00           H  
HETATM   83  H15 UNL     1      -1.965   0.012   2.937  1.00  0.00           H  
HETATM   84  H16 UNL     1      -4.163   1.976   0.686  1.00  0.00           H  
HETATM   85  H17 UNL     1      -5.917   2.847   0.742  1.00  0.00           H  
HETATM   86  H18 UNL     1      -6.487   6.391   0.758  1.00  0.00           H  
HETATM   87  H19 UNL     1      -4.468   5.847   1.999  1.00  0.00           H  
HETATM   88  H20 UNL     1      -5.931   5.805   3.027  1.00  0.00           H  
HETATM   89  H21 UNL     1      -5.100   3.975   3.611  1.00  0.00           H  
HETATM   90  H22 UNL     1      -7.590   3.994   2.252  1.00  0.00           H  
HETATM   91  H23 UNL     1      -9.199   5.640   2.576  1.00  0.00           H  
HETATM   92  H24 UNL     1      -8.452   5.224  -0.411  1.00  0.00           H  
HETATM   93  H25 UNL     1     -10.391   3.916  -0.026  1.00  0.00           H  
HETATM   94  H26 UNL     1      -8.136   2.273   0.403  1.00  0.00           H  
HETATM   95  H27 UNL     1      -8.313   3.906  -1.969  1.00  0.00           H  
HETATM   96  H28 UNL     1      -4.855   1.854  -3.492  1.00  0.00           H  
HETATM   97  H29 UNL     1      -3.279   0.606  -4.853  1.00  0.00           H  
HETATM   98  H30 UNL     1      -1.093  -4.365   0.428  1.00  0.00           H  
HETATM   99  H31 UNL     1      -2.041  -6.376  -0.695  1.00  0.00           H  
HETATM  100  H32 UNL     1      -1.779  -5.622  -2.296  1.00  0.00           H  
HETATM  101  H33 UNL     1      -3.712  -4.784  -1.870  1.00  0.00           H  
HETATM  102  H34 UNL     1       1.007  -5.223   0.185  1.00  0.00           H  
HETATM  103  H35 UNL     1       0.826  -7.198  -1.200  1.00  0.00           H  
HETATM  104  H36 UNL     1       0.627  -5.219  -2.907  1.00  0.00           H  
HETATM  105  H37 UNL     1       2.565  -6.198  -1.238  1.00  0.00           H  
HETATM  106  H38 UNL     1       5.646  -2.529  -4.713  1.00  0.00           H  
HETATM  107  H39 UNL     1       3.255  -3.199  -6.437  1.00  0.00           H  
HETATM  108  H40 UNL     1       4.900  -2.854  -7.025  1.00  0.00           H  
HETATM  109  H41 UNL     1       5.051  -4.795  -5.179  1.00  0.00           H  
HETATM  110  H42 UNL     1       4.653  -0.714  -5.915  1.00  0.00           H  
HETATM  111  H43 UNL     1       2.255  -0.505  -5.494  1.00  0.00           H  
HETATM  112  H44 UNL     1       3.152   0.216  -3.776  1.00  0.00           H  
HETATM  113  H45 UNL     1       5.949  -0.006  -3.460  1.00  0.00           H  
HETATM  114  H46 UNL     1       8.018   0.805   2.925  1.00  0.00           H  
HETATM  115  H47 UNL     1       8.310   2.045   4.945  1.00  0.00           H  
HETATM  116  H48 UNL     1       7.308   3.479   6.581  1.00  0.00           H  
CONECT    1    2   69   70   71
CONECT    2    3
CONECT    3    4    4   67
CONECT    4    5   72
CONECT    5    6   65   65
CONECT    6    7    7   73
CONECT    7    8   74
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   63   75
CONECT   12   13   57   76
CONECT   13   14
CONECT   14   15   55   77
CONECT   15   16   49   78
CONECT   16   17
CONECT   17   18   18   47
CONECT   18   19   27
CONECT   19   20   20   26
CONECT   20   21   79
CONECT   21   22   22   80
CONECT   22   23   24
CONECT   23   81
CONECT   24   25   26   26
CONECT   25   82
CONECT   26   83
CONECT   27   28
CONECT   28   29   29   46
CONECT   29   30   84
CONECT   30   31   43   43
CONECT   31   32
CONECT   32   33   41   85
CONECT   33   34
CONECT   34   35   37   86
CONECT   35   36   87   88
CONECT   36   89
CONECT   37   38   39   90
CONECT   38   91
CONECT   39   40   41   92
CONECT   40   93
CONECT   41   42   94
CONECT   42   95
CONECT   43   44   96
CONECT   44   45   46   46
CONECT   45   97
CONECT   46   47
CONECT   47   48   48
CONECT   49   50
CONECT   50   51   53   98
CONECT   51   52   99  100
CONECT   52  101
CONECT   53   54   55  102
CONECT   54  103
CONECT   55   56  104
CONECT   56  105
CONECT   57   58
CONECT   58   59   61  106
CONECT   59   60  107  108
CONECT   60  109
CONECT   61   62   63  110
CONECT   62  111
CONECT   63   64  112
CONECT   64  113
CONECT   65   66  114
CONECT   66   67   67  115
CONECT   67   68
CONECT   68  116
END

HMDB0040842
     RDKit          3D
Quercetin 3-(2-feruloylsophoroside) 7-glucoside
116122  0  0  0  0  0  0  0  0999 V2000
    2.7109    3.5448    4.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0163    3.4785    4.8900 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0267    2.7406    4.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8893    2.0125    3.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9449    1.3214    2.6336 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9122    0.5488    1.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8550    0.4265    0.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9061   -0.3602   -0.6072 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0104   -0.9549   -0.8927 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8946   -0.5691   -1.5365 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1187   -1.3580   -2.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2406   -2.4833   -2.9621 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7459   -3.1818   -1.8930 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3988   -3.4181   -1.9593 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5309   -2.8620   -0.9114 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5367   -1.4508   -0.9292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5393   -0.6727   -0.6496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9419   -0.2267    0.5476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2103   -0.5512    1.7662 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0338   -1.0515    1.8694 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5713   -1.3977    3.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8312   -1.2320    4.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3247   -1.5651    5.4900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4642   -0.7145    4.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2268   -0.5397    5.3386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9364   -0.3933    2.9492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0558    0.5406    0.6558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7499    0.8576   -0.4078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981    1.6529   -0.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6714    2.0227   -1.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8001    2.7947   -1.3237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3527    3.2945   -0.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9719    4.6574   -0.1112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3549    5.3109    1.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4040    5.2737    2.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1244    4.0057    2.6399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7093    4.8420    1.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3198    5.8808    2.1924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5198    4.4141    0.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7841    4.0932    0.7438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8698    3.1559   -0.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2452    3.0356   -1.5432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2526    1.5599   -2.6422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1399    0.7836   -2.7986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7301    0.3327   -4.0548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4113    0.4492   -1.6661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2928   -0.3266   -1.7975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9326   -0.7315   -2.9280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8199   -3.2904   -1.2511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9023   -4.5498   -0.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9835   -5.3983   -1.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1881   -4.7126   -1.0509 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4134   -5.2907   -0.7414 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0835   -6.6604   -0.8541 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1743   -4.9404   -1.9797 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253   -5.5396   -1.9421 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -3.3117   -3.9284 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5683   -2.5860   -4.8774 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3117   -3.3483   -6.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7358   -4.6592   -6.1272 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0181   -1.2085   -5.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7142   -1.3635   -5.6462 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0514   -0.3922   -3.8900 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1522    0.4766   -3.8569 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1612    1.3374    3.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3459    2.0658    4.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2585    2.7554    4.9558 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4128    3.4867    6.1342 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1989    2.5866    4.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1878    4.4158    4.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7585    3.6767    3.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9401    1.9999    2.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7883    0.0099    1.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9650    0.9616    0.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1851   -1.7606   -2.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3231   -2.1437   -3.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0574   -2.9995   -2.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7035   -3.2313    0.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6373   -1.1657    1.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5677   -1.8092    3.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8295   -1.4647    6.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1847   -0.1601    5.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9650    0.0121    2.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1631    1.9762    0.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9174    2.8470    0.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4874    6.3908    0.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4680    5.8469    1.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9307    5.8053    3.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0998    3.9750    3.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5904    3.9939    2.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1992    5.6399    2.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4518    5.2239   -0.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3909    3.9160   -0.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1355    2.2729    0.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3135    3.9060   -1.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8550    1.8543   -3.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2794    0.6060   -4.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0933   -4.3652    0.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0407   -6.3762   -0.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7789   -5.6222   -2.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7117   -4.7842   -1.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0070   -5.2225    0.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8263   -7.1981   -1.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6269   -5.2187   -2.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5650   -6.1977   -1.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6458   -2.5294   -4.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2545   -3.1991   -6.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9003   -2.8544   -7.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0509   -4.7948   -5.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6533   -0.7140   -5.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2555   -0.5050   -5.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1516    0.2158   -3.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9486   -0.0061   -3.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0176    0.8052    2.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3096    2.0455    4.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3080    3.4787    6.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  2  0
 18 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 34 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 30 43  2  0
 43 44  1  0
 44 45  1  0
 44 46  2  0
 46 47  1  0
 47 48  2  0
 15 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 50 53  1  0
 53 54  1  0
 53 55  1  0
 55 56  1  0
 12 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 58 61  1  0
 61 62  1  0
 61 63  1  0
 63 64  1  0
  5 65  2  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 67  3  1  0
 63 11  1  0
 55 14  1  0
 47 17  1  0
 26 19  1  0
 46 28  1  0
 41 32  1  0
  1 69  1  0
  1 70  1  0
  1 71  1  0
  4 72  1  0
  6 73  1  0
  7 74  1  0
 11 75  1  0
 12 76  1  0
 14 77  1  0
 15 78  1  0
 20 79  1  0
 21 80  1  0
 23 81  1  0
 25 82  1  0
 26 83  1  0
 29 84  1  0
 32 85  1  0
 34 86  1  0
 35 87  1  0
 35 88  1  0
 36 89  1  0
 37 90  1  0
 38 91  1  0
 39 92  1  0
 40 93  1  0
 41 94  1  0
 42 95  1  0
 43 96  1  0
 45 97  1  0
 50 98  1  0
 51 99  1  0
 51100  1  0
 52101  1  0
 53102  1  0
 54103  1  0
 55104  1  0
 56105  1  0
 58106  1  0
 59107  1  0
 59108  1  0
 60109  1  0
 61110  1  0
 62111  1  0
 63112  1  0
 64113  1  0
 65114  1  0
 66115  1  0
 68116  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Quercetin 3-[2'''-(e)-feruloylsophoroside]-7-glucoside	HMDB

Chemical Formula

C₄₃H₄₈O₂₅

Average Molecular Weight

964.8262

Monoisotopic Molecular Weight

964.248467086

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-(4-hydroxy-3-methoxyphenyl)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-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

CAS Registry Number

151649-66-0

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(O)=C(O)C=C4)OC(CO)C(O)C3O)OC(CO)C(O)C2O)=C1

InChI Identifier

InChI=1S/C43H48O25/c1-60-22-8-15(2-5-19(22)48)3-7-27(51)66-39-34(57)30(53)25(13-45)64-42(39)68-40-35(58)31(54)26(14-46)65-43(40)67-38-32(55)28-21(50)10-17(61-41-36(59)33(56)29(52)24(12-44)63-41)11-23(28)62-37(38)16-4-6-18(47)20(49)9-16/h2-11,24-26,29-31,33-36,39-50,52-54,56-59H,12-14H2,1H3/b7-3+

InChI Key

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavones and Flavonols (LMPK12112160 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0040842)
Cytoplasm (HMDB: HMDB0040842)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040842)

Source

Exogenous

Exogenous (HMDB: HMDB0040842)

Food

Food (HMDB: HMDB0040842)

Vegetable

Cabbage

Cauliflower (FooDB: FOOD00031)

Brassica

Brassicas (FooDB: FOOD00857)

Endogenous

Plant

Plant (HMDB: HMDB0040842)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0040842)

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	2.1 g/L	ALOGPS
logP	0.75	ALOGPS
logP	-1.6	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	8.1	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	24	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	400.43 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	221.84 m³·mol⁻¹	ChemAxon
Polarizability	92.33 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]+	296.88	30932474
DeepCCS	[M-H]-	294.909	30932474
DeepCCS	[M-2H]-	328.444	30932474
DeepCCS	[M+Na]+	302.793	30932474
AllCCS	[M+H]+	278.9	32859911
AllCCS	[M+H-H2O]+	279.4	32859911
AllCCS	[M+NH4]+	278.3	32859911
AllCCS	[M+Na]+	278.1	32859911
AllCCS	[M-H]-	274.2	32859911
AllCCS	[M+Na-2H]-	279.5	32859911
AllCCS	[M+HCOO]-	285.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	3.88 minutes	32390414
Predicted by Siyang on May 30, 2022	13.2681 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	5.45 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	285.7 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2260.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	201.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	134.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	192.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	108.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	401.9 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	464.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	966.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	849.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	456.1 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	1441.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	293.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	317.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	440.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	462.4 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	286.6 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-feruloylsophoroside) 7-glucoside 10V, Positive-QTOF	splash10-054k-0402906214-b8589322e88cd38275c4	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(2-feruloylsophoroside) 7-glucoside 20V, Positive-QTOF	splash10-0wmj-0304904100-d3ea0f04bd3937b74d68	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(2-feruloylsophoroside) 7-glucoside 40V, Positive-QTOF	splash10-0ik9-0615902000-71699d1d80dd6c86787c	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(2-feruloylsophoroside) 7-glucoside 10V, Negative-QTOF	splash10-08fv-0705529548-a28605c1e217815532e7	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(2-feruloylsophoroside) 7-glucoside 20V, Negative-QTOF	splash10-06te-0902503012-3859a66a2195cf7683b6	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(2-feruloylsophoroside) 7-glucoside 40V, Negative-QTOF	splash10-0006-0912200010-93dd7edbe229846c6097	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(2-feruloylsophoroside) 7-glucoside 10V, Positive-QTOF	splash10-0uxr-0000000094-00493f5c45836c5a0034	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(2-feruloylsophoroside) 7-glucoside 20V, Positive-QTOF	splash10-0udi-0000000091-7a6d7a7a907416fb82d7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(2-feruloylsophoroside) 7-glucoside 40V, Positive-QTOF	splash10-0udi-0000000090-eb9999921ac584a2ce3d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(2-feruloylsophoroside) 7-glucoside 10V, Negative-QTOF	splash10-03di-0000000009-0cec5926b14aa3e4cbf6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(2-feruloylsophoroside) 7-glucoside 20V, Negative-QTOF	splash10-0ik9-0000000059-7d755d51b6ac7fdbcede	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(2-feruloylsophoroside) 7-glucoside 40V, Negative-QTOF	splash10-0udi-0000000091-e93f2638d561842442f6	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

FDB020667

KNApSAcK ID

C00005997

Chemspider ID

24844885

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44259208

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 Quercetin 3-(2-feruloylsophoroside) 7-glucoside (HMDB0040842)

MOL for HMDB0040842 (Quercetin 3-(2-feruloylsophoroside) 7-glucoside)

3D MOL for HMDB0040842 (Quercetin 3-(2-feruloylsophoroside) 7-glucoside)

3D SDF for HMDB0040842 (Quercetin 3-(2-feruloylsophoroside) 7-glucoside)

3D-SDF for HMDB0040842 (Quercetin 3-(2-feruloylsophoroside) 7-glucoside)

PDB for HMDB0040842 (Quercetin 3-(2-feruloylsophoroside) 7-glucoside)

3D PDB for HMDB0040842 (Quercetin 3-(2-feruloylsophoroside) 7-glucoside)

SMILES for HMDB0040842 (Quercetin 3-(2-feruloylsophoroside) 7-glucoside)

INCHI for HMDB0040842 (Quercetin 3-(2-feruloylsophoroside) 7-glucoside)

Structure for HMDB0040842 (Quercetin 3-(2-feruloylsophoroside) 7-glucoside)

3D Structure for HMDB0040842 (Quercetin 3-(2-feruloylsophoroside) 7-glucoside)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

MS/MS Spectra

NMR Spectra