NP-MRD: Showing NP-Card for kaempferol 3-O-(2''-O-alpha-rhamnosyl-6''-O-malonyl)-beta-glucoside (NP0030620)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-19 21:55:42 UTC

Updated at

2021-06-29 23:58:43 UTC

NP-MRD ID

NP0030620

Secondary Accession Numbers

None

Natural Product Identification

Common Name

kaempferol 3-O-(2''-O-alpha-rhamnosyl-6''-O-malonyl)-beta-glucoside

Provided By

JEOL Database JEOL Logo

Description

Kaempferol 3-O-(2''-O-alpha-rhamnosyl-6''-O-malonyl)-beta-D-glucoside belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. kaempferol 3-O-(2''-O-alpha-rhamnosyl-6''-O-malonyl)-beta-glucoside is found in Clitoria ternatea. kaempferol 3-O-(2''-O-alpha-rhamnosyl-6''-O-malonyl)-beta-glucoside was first documented in 2003 (Kazuma, K., et al.). Based on a literature review very few articles have been published on Kaempferol 3-O-(2''-O-alpha-rhamnosyl-6''-O-malonyl)-beta-D-glucoside.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI

  Mrv1652306192123553D          

 80 84  0  0  0  0            999 V2000
   -3.7742    0.4859   -2.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5983    0.6136   -3.4338 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7899    1.7060   -2.9715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5952    1.8988   -3.7403 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2867    0.7811   -3.6479 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0024    0.7350   -2.3952 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8528   -0.6466   -1.7190 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5175   -0.7938   -1.3105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8157   -2.1047   -0.9812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9670   -2.5363    0.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7445   -1.6633    1.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1825   -2.0483    2.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4233   -1.2371    3.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2677   -0.0386    3.6791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0462    0.7919    4.7373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2012    0.3541    2.7280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4404   -0.4568    1.6161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2811   -3.8392    0.6411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5207   -4.7532   -0.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8724   -6.0429    0.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1263   -7.0123   -0.9143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4737   -8.2843   -0.5681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0337   -6.7131   -2.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6818   -5.4254   -2.6660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6072   -5.1916   -4.0124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4242   -4.4421   -1.7050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0466   -3.0754   -2.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9255   -2.7700   -3.2656 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6839   -0.7332   -0.5582 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0807   -0.5684   -0.8220 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8308   -0.7467    0.5077 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5287    0.3519    1.3899 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7368    0.1185    2.7157 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1440   -0.9332    3.1880 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4522    1.3662    3.4900 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3614    1.1264    4.9607 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4892    0.4947    5.5402 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3501    1.7224    5.6552 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3501    0.7988   -1.4587 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7266    0.9198   -1.8281 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4849    0.9686   -2.7087 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7008    2.2916   -3.2292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9543    2.1918   -5.2124 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6184    3.4672   -5.2949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8335    1.0630   -5.7671 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2569    1.3434   -7.1080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0637    0.8379   -4.8811 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7885   -0.2815   -5.4043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3989   -0.3805   -2.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4140    0.3799   -1.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3974    1.3866   -2.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0257   -0.3170   -3.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1037    2.7932   -3.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6377    1.5154   -1.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1252   -1.4356   -2.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7371   -2.9787    2.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1505   -1.5531    4.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7291    0.4592    5.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7371    1.2912    2.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1693   -0.1347    0.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9440   -6.2716    1.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5057   -8.3576    0.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2344   -7.4784   -3.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3549   -4.2515   -4.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4058   -1.3738   -1.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5183   -1.6926    0.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9129   -0.7621    0.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4990    1.7991    3.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2446    2.0927    3.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1863    1.4808    6.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1253    1.6139   -0.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7834    1.7563   -2.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8257    0.2827   -3.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2642    2.3195   -4.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0474    2.2715   -5.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3108    3.4885   -4.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2494    0.1355   -5.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9149    0.6520   -7.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7248    1.7103   -4.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6423   -0.3271   -4.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 28  2  0  0  0  0
 23 24  1  0  0  0  0
 21 22  1  0  0  0  0
 24 26  2  0  0  0  0
 24 25  1  0  0  0  0
 21 23  2  0  0  0  0
 47 45  1  0  0  0  0
 45 43  1  0  0  0  0
 43  4  1  0  0  0  0
  4  3  1  0  0  0  0
  3  2  1  0  0  0  0
  2 47  1  0  0  0  0
  4  5  1  0  0  0  0
 45 46  1  0  0  0  0
 11 12  2  0  0  0  0
 19 20  2  0  0  0  0
 12 13  1  0  0  0  0
 20 21  1  0  0  0  0
 13 14  2  0  0  0  0
 19 18  1  0  0  0  0
 14 16  1  0  0  0  0
 26 27  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
  7  6  1  0  0  0  0
  6 41  1  0  0  0  0
 41 39  1  0  0  0  0
 39 30  1  0  0  0  0
 30 29  1  0  0  0  0
 29  7  1  0  0  0  0
 39 40  1  0  0  0  0
 41 42  1  0  0  0  0
  6  5  1  0  0  0  0
 27  9  1  0  0  0  0
 14 15  1  0  0  0  0
 38 36  1  0  0  0  0
  9 10  2  0  0  0  0
 36 35  1  0  0  0  0
 10 18  1  0  0  0  0
 35 33  1  0  0  0  0
 19 26  1  0  0  0  0
 33 32  1  0  0  0  0
 10 11  1  0  0  0  0
 33 34  2  0  0  0  0
 36 37  2  0  0  0  0
 32 31  1  0  0  0  0
  9  8  1  0  0  0  0
 47 48  1  0  0  0  0
  2  1  1  0  0  0  0
 43 44  1  0  0  0  0
 30 31  1  0  0  0  0
  7  8  1  0  0  0  0
 23 63  1  0  0  0  0
 20 61  1  0  0  0  0
 22 62  1  0  0  0  0
 25 64  1  0  0  0  0
 12 56  1  0  0  0  0
 13 57  1  0  0  0  0
 16 59  1  0  0  0  0
 17 60  1  0  0  0  0
 15 58  1  0  0  0  0
 44 76  1  0  0  0  0
 48 80  1  0  0  0  0
 47 79  1  1  0  0  0
  4 53  1  1  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
  2 52  1  6  0  0  0
 43 75  1  6  0  0  0
 45 77  1  6  0  0  0
 46 78  1  0  0  0  0
  7 55  1  6  0  0  0
 39 71  1  1  0  0  0
 40 72  1  0  0  0  0
 41 73  1  6  0  0  0
 42 74  1  0  0  0  0
  6 54  1  1  0  0  0
 31 66  1  0  0  0  0
 31 67  1  0  0  0  0
 30 65  1  6  0  0  0
 38 70  1  0  0  0  0
 35 68  1  0  0  0  0
 35 69  1  0  0  0  0
M  END

     RDKit          3D

 80 84  0  0  0  0  0  0  0  0999 V2000
   -3.7742    0.4859   -2.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5983    0.6136   -3.4338 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7899    1.7060   -2.9715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5952    1.8988   -3.7403 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2867    0.7811   -3.6479 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0024    0.7350   -2.3952 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8528   -0.6466   -1.7190 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5175   -0.7938   -1.3105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8157   -2.1047   -0.9812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9670   -2.5363    0.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7445   -1.6633    1.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1825   -2.0483    2.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4233   -1.2371    3.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2677   -0.0386    3.6791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0462    0.7919    4.7373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2012    0.3541    2.7280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4404   -0.4568    1.6161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2811   -3.8392    0.6411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5207   -4.7532   -0.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8724   -6.0429    0.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1263   -7.0123   -0.9143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4737   -8.2843   -0.5681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0337   -6.7131   -2.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6818   -5.4254   -2.6660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6072   -5.1916   -4.0124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4242   -4.4421   -1.7050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0466   -3.0754   -2.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9255   -2.7700   -3.2656 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6839   -0.7332   -0.5582 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0807   -0.5684   -0.8220 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8308   -0.7467    0.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5287    0.3519    1.3899 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7368    0.1185    2.7157 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1440   -0.9332    3.1880 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4522    1.3662    3.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3614    1.1264    4.9607 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4892    0.4947    5.5402 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3501    1.7224    5.6552 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3501    0.7988   -1.4587 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7266    0.9198   -1.8281 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4849    0.9686   -2.7087 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7008    2.2916   -3.2292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9543    2.1918   -5.2124 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6184    3.4672   -5.2949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8335    1.0630   -5.7671 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2569    1.3434   -7.1080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0637    0.8379   -4.8811 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7885   -0.2815   -5.4043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3989   -0.3805   -2.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4140    0.3799   -1.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3974    1.3866   -2.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0257   -0.3170   -3.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1037    2.7932   -3.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6377    1.5154   -1.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1252   -1.4356   -2.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7371   -2.9787    2.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1505   -1.5531    4.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7291    0.4592    5.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7371    1.2912    2.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1693   -0.1347    0.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9440   -6.2716    1.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5057   -8.3576    0.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2344   -7.4784   -3.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3549   -4.2515   -4.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4058   -1.3738   -1.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5183   -1.6926    0.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9129   -0.7621    0.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4990    1.7991    3.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2446    2.0927    3.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1863    1.4808    6.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1253    1.6139   -0.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7834    1.7563   -2.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8257    0.2827   -3.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2642    2.3195   -4.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0474    2.2715   -5.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3108    3.4885   -4.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2494    0.1355   -5.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9149    0.6520   -7.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7248    1.7103   -4.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6423   -0.3271   -4.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 28  2  0
 23 24  1  0
 21 22  1  0
 24 26  2  0
 24 25  1  0
 21 23  2  0
 47 45  1  0
 45 43  1  0
 43  4  1  0
  4  3  1  0
  3  2  1  0
  2 47  1  0
  4  5  1  0
 45 46  1  0
 11 12  2  0
 19 20  2  0
 12 13  1  0
 20 21  1  0
 13 14  2  0
 19 18  1  0
 14 16  1  0
 26 27  1  0
 16 17  2  0
 17 11  1  0
  7  6  1  0
  6 41  1  0
 41 39  1  0
 39 30  1  0
 30 29  1  0
 29  7  1  0
 39 40  1  0
 41 42  1  0
  6  5  1  0
 27  9  1  0
 14 15  1  0
 38 36  1  0
  9 10  2  0
 36 35  1  0
 10 18  1  0
 35 33  1  0
 19 26  1  0
 33 32  1  0
 10 11  1  0
 33 34  2  0
 36 37  2  0
 32 31  1  0
  9  8  1  0
 47 48  1  0
  2  1  1  0
 43 44  1  0
 30 31  1  0
  7  8  1  0
 23 63  1  0
 20 61  1  0
 22 62  1  0
 25 64  1  0
 12 56  1  0
 13 57  1  0
 16 59  1  0
 17 60  1  0
 15 58  1  0
 44 76  1  0
 48 80  1  0
 47 79  1  1
  4 53  1  1
  1 49  1  0
  1 50  1  0
  1 51  1  0
  2 52  1  6
 43 75  1  6
 45 77  1  6
 46 78  1  0
  7 55  1  6
 39 71  1  1
 40 72  1  0
 41 73  1  6
 42 74  1  0
  6 54  1  1
 31 66  1  0
 31 67  1  0
 30 65  1  6
 38 70  1  0
 35 68  1  0
 35 69  1  0
M  END

  Mrv1652306192123553D          

 80 84  0  0  0  0            999 V2000
   -3.7742    0.4859   -2.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5983    0.6136   -3.4338 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7899    1.7060   -2.9715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5952    1.8988   -3.7403 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2867    0.7811   -3.6479 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0024    0.7350   -2.3952 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8528   -0.6466   -1.7190 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5175   -0.7938   -1.3105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8157   -2.1047   -0.9812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9670   -2.5363    0.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7445   -1.6633    1.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1825   -2.0483    2.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4233   -1.2371    3.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2677   -0.0386    3.6791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0462    0.7919    4.7373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2012    0.3541    2.7280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4404   -0.4568    1.6161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2811   -3.8392    0.6411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5207   -4.7532   -0.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8724   -6.0429    0.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1263   -7.0123   -0.9143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4737   -8.2843   -0.5681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0337   -6.7131   -2.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6818   -5.4254   -2.6660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6072   -5.1916   -4.0124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4242   -4.4421   -1.7050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0466   -3.0754   -2.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9255   -2.7700   -3.2656 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6839   -0.7332   -0.5582 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0807   -0.5684   -0.8220 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8308   -0.7467    0.5077 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5287    0.3519    1.3899 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7368    0.1185    2.7157 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1440   -0.9332    3.1880 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4522    1.3662    3.4900 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3614    1.1264    4.9607 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4892    0.4947    5.5402 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3501    1.7224    5.6552 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3501    0.7988   -1.4587 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7266    0.9198   -1.8281 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4849    0.9686   -2.7087 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7008    2.2916   -3.2292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9543    2.1918   -5.2124 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6184    3.4672   -5.2949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8335    1.0630   -5.7671 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2569    1.3434   -7.1080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0637    0.8379   -4.8811 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7885   -0.2815   -5.4043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3989   -0.3805   -2.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4140    0.3799   -1.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3974    1.3866   -2.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0257   -0.3170   -3.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1037    2.7932   -3.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6377    1.5154   -1.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1252   -1.4356   -2.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7371   -2.9787    2.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1505   -1.5531    4.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7291    0.4592    5.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7371    1.2912    2.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1693   -0.1347    0.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9440   -6.2716    1.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5057   -8.3576    0.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2344   -7.4784   -3.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3549   -4.2515   -4.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4058   -1.3738   -1.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5183   -1.6926    0.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9129   -0.7621    0.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4990    1.7991    3.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2446    2.0927    3.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1863    1.4808    6.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1253    1.6139   -0.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7834    1.7563   -2.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8257    0.2827   -3.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2642    2.3195   -4.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0474    2.2715   -5.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3108    3.4885   -4.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2494    0.1355   -5.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9149    0.6520   -7.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7248    1.7103   -4.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6423   -0.3271   -4.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 28  2  0  0  0  0
 23 24  1  0  0  0  0
 21 22  1  0  0  0  0
 24 26  2  0  0  0  0
 24 25  1  0  0  0  0
 21 23  2  0  0  0  0
 47 45  1  0  0  0  0
 45 43  1  0  0  0  0
 43  4  1  0  0  0  0
  4  3  1  0  0  0  0
  3  2  1  0  0  0  0
  2 47  1  0  0  0  0
  4  5  1  0  0  0  0
 45 46  1  0  0  0  0
 11 12  2  0  0  0  0
 19 20  2  0  0  0  0
 12 13  1  0  0  0  0
 20 21  1  0  0  0  0
 13 14  2  0  0  0  0
 19 18  1  0  0  0  0
 14 16  1  0  0  0  0
 26 27  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
  7  6  1  0  0  0  0
  6 41  1  0  0  0  0
 41 39  1  0  0  0  0
 39 30  1  0  0  0  0
 30 29  1  0  0  0  0
 29  7  1  0  0  0  0
 39 40  1  0  0  0  0
 41 42  1  0  0  0  0
  6  5  1  0  0  0  0
 27  9  1  0  0  0  0
 14 15  1  0  0  0  0
 38 36  1  0  0  0  0
  9 10  2  0  0  0  0
 36 35  1  0  0  0  0
 10 18  1  0  0  0  0
 35 33  1  0  0  0  0
 19 26  1  0  0  0  0
 33 32  1  0  0  0  0
 10 11  1  0  0  0  0
 33 34  2  0  0  0  0
 36 37  2  0  0  0  0
 32 31  1  0  0  0  0
  9  8  1  0  0  0  0
 47 48  1  0  0  0  0
  2  1  1  0  0  0  0
 43 44  1  0  0  0  0
 30 31  1  0  0  0  0
  7  8  1  0  0  0  0
 23 63  1  0  0  0  0
 20 61  1  0  0  0  0
 22 62  1  0  0  0  0
 25 64  1  0  0  0  0
 12 56  1  0  0  0  0
 13 57  1  0  0  0  0
 16 59  1  0  0  0  0
 17 60  1  0  0  0  0
 15 58  1  0  0  0  0
 44 76  1  0  0  0  0
 48 80  1  0  0  0  0
 47 79  1  1  0  0  0
  4 53  1  1  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
  2 52  1  6  0  0  0
 43 75  1  6  0  0  0
 45 77  1  6  0  0  0
 46 78  1  0  0  0  0
  7 55  1  6  0  0  0
 39 71  1  1  0  0  0
 40 72  1  0  0  0  0
 41 73  1  6  0  0  0
 42 74  1  0  0  0  0
  6 54  1  1  0  0  0
 31 66  1  0  0  0  0
 31 67  1  0  0  0  0
 30 65  1  6  0  0  0
 38 70  1  0  0  0  0
 35 68  1  0  0  0  0
 35 69  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0030620

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])C(=O)OC([H])([H])[C@@]1([H])O[C@@]([H])(OC2=C(OC3=C([H])C(O[H])=C([H])C(O[H])=C3C2=O)C2=C([H])C([H])=C(O[H])C([H])=C2[H])[C@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H32O18/c1-10-20(37)23(40)25(42)29(44-10)48-28-24(41)21(38)16(9-43-18(36)8-17(34)35)46-30(28)47-27-22(39)19-14(33)6-13(32)7-15(19)45-26(27)11-2-4-12(31)5-3-11/h2-7,10,16,20-21,23-25,28-33,37-38,40-42H,8-9H2,1H3,(H,34,35)/t10-,16+,20-,21+,23+,24-,25+,28+,29-,30-/m0/s1

> <INCHI_KEY>
JTOOPMHFLOLUPJ-BAIKRSKJSA-N

> <FORMULA>
C30H32O18

> <MOLECULAR_WEIGHT>
680.568

> <EXACT_MASS>
680.15886419

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
63.94598664268598

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[(2R,3S,4S,5R,6S)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,4-dihydroxy-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]methoxy}-3-oxopropanoic acid

> <ALOGPS_LOGP>
0.90

> <JCHEM_LOGP>
-0.23184179699999882

> <ALOGPS_LOGS>
-2.48

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.372893163118035

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4854664325040865

> <JCHEM_PKA_STRONGEST_BASIC>
-3.649399928614894

> <JCHEM_POLAR_SURFACE_AREA>
288.65999999999997

> <JCHEM_REFRACTIVITY>
153.6598

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.26e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2R,3S,4S,5R,6S)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-3,4-dihydroxy-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]methoxy}-3-oxopropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 80 84  0  0  0  0  0  0  0  0999 V2000
   -3.7742    0.4859   -2.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5983    0.6136   -3.4338 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7899    1.7060   -2.9715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5952    1.8988   -3.7403 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2867    0.7811   -3.6479 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0024    0.7350   -2.3952 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8528   -0.6466   -1.7190 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5175   -0.7938   -1.3105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8157   -2.1047   -0.9812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9670   -2.5363    0.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7445   -1.6633    1.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1825   -2.0483    2.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4233   -1.2371    3.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2677   -0.0386    3.6791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0462    0.7919    4.7373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2012    0.3541    2.7280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4404   -0.4568    1.6161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2811   -3.8392    0.6411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5207   -4.7532   -0.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8724   -6.0429    0.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1263   -7.0123   -0.9143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4737   -8.2843   -0.5681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0337   -6.7131   -2.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6818   -5.4254   -2.6660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6072   -5.1916   -4.0124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4242   -4.4421   -1.7050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0466   -3.0754   -2.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9255   -2.7700   -3.2656 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6839   -0.7332   -0.5582 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0807   -0.5684   -0.8220 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8308   -0.7467    0.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5287    0.3519    1.3899 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7368    0.1185    2.7157 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1440   -0.9332    3.1880 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4522    1.3662    3.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3614    1.1264    4.9607 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4892    0.4947    5.5402 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3501    1.7224    5.6552 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3501    0.7988   -1.4587 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7266    0.9198   -1.8281 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4849    0.9686   -2.7087 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7008    2.2916   -3.2292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9543    2.1918   -5.2124 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6184    3.4672   -5.2949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8335    1.0630   -5.7671 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2569    1.3434   -7.1080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0637    0.8379   -4.8811 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7885   -0.2815   -5.4043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3989   -0.3805   -2.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4140    0.3799   -1.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3974    1.3866   -2.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0257   -0.3170   -3.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1037    2.7932   -3.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6377    1.5154   -1.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1252   -1.4356   -2.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7371   -2.9787    2.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1505   -1.5531    4.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7291    0.4592    5.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7371    1.2912    2.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1693   -0.1347    0.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9440   -6.2716    1.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5057   -8.3576    0.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2344   -7.4784   -3.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3549   -4.2515   -4.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4058   -1.3738   -1.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5183   -1.6926    0.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9129   -0.7621    0.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4990    1.7991    3.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2446    2.0927    3.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1863    1.4808    6.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1253    1.6139   -0.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7834    1.7563   -2.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8257    0.2827   -3.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2642    2.3195   -4.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0474    2.2715   -5.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3108    3.4885   -4.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2494    0.1355   -5.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9149    0.6520   -7.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7248    1.7103   -4.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6423   -0.3271   -4.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 28  2  0
 23 24  1  0
 21 22  1  0
 24 26  2  0
 24 25  1  0
 21 23  2  0
 47 45  1  0
 45 43  1  0
 43  4  1  0
  4  3  1  0
  3  2  1  0
  2 47  1  0
  4  5  1  0
 45 46  1  0
 11 12  2  0
 19 20  2  0
 12 13  1  0
 20 21  1  0
 13 14  2  0
 19 18  1  0
 14 16  1  0
 26 27  1  0
 16 17  2  0
 17 11  1  0
  7  6  1  0
  6 41  1  0
 41 39  1  0
 39 30  1  0
 30 29  1  0
 29  7  1  0
 39 40  1  0
 41 42  1  0
  6  5  1  0
 27  9  1  0
 14 15  1  0
 38 36  1  0
  9 10  2  0
 36 35  1  0
 10 18  1  0
 35 33  1  0
 19 26  1  0
 33 32  1  0
 10 11  1  0
 33 34  2  0
 36 37  2  0
 32 31  1  0
  9  8  1  0
 47 48  1  0
  2  1  1  0
 43 44  1  0
 30 31  1  0
  7  8  1  0
 23 63  1  0
 20 61  1  0
 22 62  1  0
 25 64  1  0
 12 56  1  0
 13 57  1  0
 16 59  1  0
 17 60  1  0
 15 58  1  0
 44 76  1  0
 48 80  1  0
 47 79  1  1
  4 53  1  1
  1 49  1  0
  1 50  1  0
  1 51  1  0
  2 52  1  6
 43 75  1  6
 45 77  1  6
 46 78  1  0
  7 55  1  6
 39 71  1  1
 40 72  1  0
 41 73  1  6
 42 74  1  0
  6 54  1  1
 31 66  1  0
 31 67  1  0
 30 65  1  6
 38 70  1  0
 35 68  1  0
 35 69  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -3.774   0.486  -2.471  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.598   0.614  -3.434  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.790   1.706  -2.971  0.00  0.00           O+0
HETATM    4  C   UNK     0      -0.595   1.899  -3.740  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.287   0.781  -3.648  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.002   0.735  -2.395  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.853  -0.647  -1.719  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.518  -0.794  -1.311  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.816  -2.105  -0.981  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.967  -2.536   0.286  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.745  -1.663   1.454  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.183  -2.048   2.436  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.423  -1.237   3.547  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.268  -0.039   3.679  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.046   0.792   4.737  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.201   0.354   2.728  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.440  -0.457   1.616  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.281  -3.839   0.641  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.521  -4.753  -0.352  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.872  -6.043   0.052  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.126  -7.012  -0.914  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.474  -8.284  -0.568  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.034  -6.713  -2.270  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.682  -5.425  -2.666  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.607  -5.192  -4.012  0.00  0.00           O+0
HETATM   26  C   UNK     0      -1.424  -4.442  -1.705  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.047  -3.075  -2.082  0.00  0.00           C+0
HETATM   28  O   UNK     0      -0.926  -2.770  -3.266  0.00  0.00           O+0
HETATM   29  O   UNK     0       1.684  -0.733  -0.558  0.00  0.00           O+0
HETATM   30  C   UNK     0       3.081  -0.568  -0.822  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.831  -0.747   0.508  0.00  0.00           C+0
HETATM   32  O   UNK     0       3.529   0.352   1.390  0.00  0.00           O+0
HETATM   33  C   UNK     0       3.737   0.119   2.716  0.00  0.00           C+0
HETATM   34  O   UNK     0       4.144  -0.933   3.188  0.00  0.00           O+0
HETATM   35  C   UNK     0       3.452   1.366   3.490  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.361   1.126   4.961  0.00  0.00           C+0
HETATM   37  O   UNK     0       2.489   0.495   5.540  0.00  0.00           O+0
HETATM   38  O   UNK     0       4.350   1.722   5.655  0.00  0.00           O+0
HETATM   39  C   UNK     0       3.350   0.799  -1.459  0.00  0.00           C+0
HETATM   40  O   UNK     0       4.727   0.920  -1.828  0.00  0.00           O+0
HETATM   41  C   UNK     0       2.485   0.969  -2.709  0.00  0.00           C+0
HETATM   42  O   UNK     0       2.701   2.292  -3.229  0.00  0.00           O+0
HETATM   43  C   UNK     0      -0.954   2.192  -5.212  0.00  0.00           C+0
HETATM   44  O   UNK     0      -1.618   3.467  -5.295  0.00  0.00           O+0
HETATM   45  C   UNK     0      -1.833   1.063  -5.767  0.00  0.00           C+0
HETATM   46  O   UNK     0      -2.257   1.343  -7.108  0.00  0.00           O+0
HETATM   47  C   UNK     0      -3.064   0.838  -4.881  0.00  0.00           C+0
HETATM   48  O   UNK     0      -3.789  -0.282  -5.404  0.00  0.00           O+0
HETATM   49  H   UNK     0      -4.399  -0.381  -2.707  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.414   0.380  -1.442  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.397   1.387  -2.494  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.026  -0.317  -3.375  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.104   2.793  -3.338  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.638   1.515  -1.713  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.125  -1.436  -2.433  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.737  -2.979   2.335  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.151  -1.553   4.289  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.729   0.459   5.239  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.737   1.291   2.848  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.169  -0.135   0.876  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.944  -6.272   1.111  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.506  -8.358   0.400  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.234  -7.478  -3.015  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.355  -4.252  -4.152  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.406  -1.374  -1.494  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.518  -1.693   0.966  0.00  0.00           H+0
HETATM   67  H   UNK     0       4.913  -0.762   0.340  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.499   1.799   3.169  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.245   2.093   3.281  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.186   1.481   6.591  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.125   1.614  -0.760  0.00  0.00           H+0
HETATM   72  H   UNK     0       4.783   1.756  -2.334  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.826   0.283  -3.495  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.264   2.320  -4.101  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.047   2.272  -5.822  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.311   3.489  -4.611  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.249   0.136  -5.823  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.915   0.652  -7.317  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.725   1.710  -4.952  0.00  0.00           H+0
HETATM   80  H   UNK     0      -4.642  -0.327  -4.939  0.00  0.00           H+0
CONECT    1    2   49   50   51                                             
CONECT    2    3   47    1   52                                             
CONECT    3    4    2                                                       
CONECT    4   43    3    5   53                                             
CONECT    5    4    6                                                       
CONECT    6    7   41    5   54                                             
CONECT    7    6   29    8   55                                             
CONECT    8    9    7                                                       
CONECT    9   27   10    8                                                  
CONECT   10    9   18   11                                                  
CONECT   11   12   17   10                                                  
CONECT   12   11   13   56                                                  
CONECT   13   12   14   57                                                  
CONECT   14   13   16   15                                                  
CONECT   15   14   58                                                       
CONECT   16   14   17   59                                                  
CONECT   17   16   11   60                                                  
CONECT   18   19   10                                                       
CONECT   19   20   18   26                                                  
CONECT   20   19   21   61                                                  
CONECT   21   22   23   20                                                  
CONECT   22   21   62                                                       
CONECT   23   24   21   63                                                  
CONECT   24   23   26   25                                                  
CONECT   25   24   64                                                       
CONECT   26   24   27   19                                                  
CONECT   27   28   26    9                                                  
CONECT   28   27                                                            
CONECT   29   30    7                                                       
CONECT   30   39   29   31   65                                             
CONECT   31   32   30   66   67                                             
CONECT   32   33   31                                                       
CONECT   33   35   32   34                                                  
CONECT   34   33                                                            
CONECT   35   36   33   68   69                                             
CONECT   36   38   35   37                                                  
CONECT   37   36                                                            
CONECT   38   36   70                                                       
CONECT   39   41   30   40   71                                             
CONECT   40   39   72                                                       
CONECT   41    6   39   42   73                                             
CONECT   42   41   74                                                       
CONECT   43   45    4   44   75                                             
CONECT   44   43   76                                                       
CONECT   45   47   43   46   77                                             
CONECT   46   45   78                                                       
CONECT   47   45    2   48   79                                             
CONECT   48   47   80                                                       
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    2                                                            
CONECT   53    4                                                            
CONECT   54    6                                                            
CONECT   55    7                                                            
CONECT   56   12                                                            
CONECT   57   13                                                            
CONECT   58   15                                                            
CONECT   59   16                                                            
CONECT   60   17                                                            
CONECT   61   20                                                            
CONECT   62   22                                                            
CONECT   63   23                                                            
CONECT   64   25                                                            
CONECT   65   30                                                            
CONECT   66   31                                                            
CONECT   67   31                                                            
CONECT   68   35                                                            
CONECT   69   35                                                            
CONECT   70   38                                                            
CONECT   71   39                                                            
CONECT   72   40                                                            
CONECT   73   41                                                            
CONECT   74   42                                                            
CONECT   75   43                                                            
CONECT   76   44                                                            
CONECT   77   45                                                            
CONECT   78   46                                                            
CONECT   79   47                                                            
CONECT   80   48                                                            
MASTER        0    0    0    0    0    0    0    0   80    0  168    0
END

RDKit          3D

80 84  0  0  0  0  0  0  0  0999 V2000
   -3.7742    0.4859   -2.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5983    0.6136   -3.4338 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7899    1.7060   -2.9715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5952    1.8988   -3.7403 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2867    0.7811   -3.6479 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0024    0.7350   -2.3952 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8528   -0.6466   -1.7190 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5175   -0.7938   -1.3105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8157   -2.1047   -0.9812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9670   -2.5363    0.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7445   -1.6633    1.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1825   -2.0483    2.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4233   -1.2371    3.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2677   -0.0386    3.6791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0462    0.7919    4.7373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2012    0.3541    2.7280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4404   -0.4568    1.6161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2811   -3.8392    0.6411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5207   -4.7532   -0.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8724   -6.0429    0.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1263   -7.0123   -0.9143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4737   -8.2843   -0.5681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0337   -6.7131   -2.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6818   -5.4254   -2.6660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6072   -5.1916   -4.0124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4242   -4.4421   -1.7050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0466   -3.0754   -2.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9255   -2.7700   -3.2656 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6839   -0.7332   -0.5582 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0807   -0.5684   -0.8220 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8308   -0.7467    0.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5287    0.3519    1.3899 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7368    0.1185    2.7157 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1440   -0.9332    3.1880 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4522    1.3662    3.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3614    1.1264    4.9607 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4892    0.4947    5.5402 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3501    1.7224    5.6552 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3501    0.7988   -1.4587 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7266    0.9198   -1.8281 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4849    0.9686   -2.7087 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7008    2.2916   -3.2292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9543    2.1918   -5.2124 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6184    3.4672   -5.2949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8335    1.0630   -5.7671 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2569    1.3434   -7.1080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0637    0.8379   -4.8811 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7885   -0.2815   -5.4043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3989   -0.3805   -2.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4140    0.3799   -1.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3974    1.3866   -2.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0257   -0.3170   -3.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1037    2.7932   -3.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6377    1.5154   -1.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1252   -1.4356   -2.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7371   -2.9787    2.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1505   -1.5531    4.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7291    0.4592    5.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7371    1.2912    2.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1693   -0.1347    0.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9440   -6.2716    1.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5057   -8.3576    0.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2344   -7.4784   -3.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3549   -4.2515   -4.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4058   -1.3738   -1.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5183   -1.6926    0.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9129   -0.7621    0.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4990    1.7991    3.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2446    2.0927    3.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1863    1.4808    6.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1253    1.6139   -0.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7834    1.7563   -2.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8257    0.2827   -3.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2642    2.3195   -4.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0474    2.2715   -5.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3108    3.4885   -4.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2494    0.1355   -5.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9149    0.6520   -7.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7248    1.7103   -4.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6423   -0.3271   -4.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 28  2  0
 23 24  1  0
 21 22  1  0
 24 26  2  0
 24 25  1  0
 21 23  2  0
 47 45  1  0
 45 43  1  0
 43  4  1  0
  4  3  1  0
  3  2  1  0
  2 47  1  0
  4  5  1  0
 45 46  1  0
 11 12  2  0
 19 20  2  0
 12 13  1  0
 20 21  1  0
 13 14  2  0
 19 18  1  0
 14 16  1  0
 26 27  1  0
 16 17  2  0
 17 11  1  0
  7  6  1  0
  6 41  1  0
 41 39  1  0
 39 30  1  0
 30 29  1  0
 29  7  1  0
 39 40  1  0
 41 42  1  0
  6  5  1  0
 27  9  1  0
 14 15  1  0
 38 36  1  0
  9 10  2  0
 36 35  1  0
 10 18  1  0
 35 33  1  0
 19 26  1  0
 33 32  1  0
 10 11  1  0
 33 34  2  0
 36 37  2  0
 32 31  1  0
  9  8  1  0
 47 48  1  0
  2  1  1  0
 43 44  1  0
 30 31  1  0
  7  8  1  0
 23 63  1  0
 20 61  1  0
 22 62  1  0
 25 64  1  0
 12 56  1  0
 13 57  1  0
 16 59  1  0
 17 60  1  0
 15 58  1  0
 44 76  1  0
 48 80  1  0
 47 79  1  1
  4 53  1  1
  1 49  1  0
  1 50  1  0
  1 51  1  0
  2 52  1  6
 43 75  1  6
 45 77  1  6
 46 78  1  0
  7 55  1  6
 39 71  1  1
 40 72  1  0
 41 73  1  6
 42 74  1  0
  6 54  1  1
 31 66  1  0
 31 67  1  0
 30 65  1  6
 38 70  1  0
 35 68  1  0
 35 69  1  0
M  END

View in JSmol

Synonyms

Value	Source
Kaempferol 3-O-(2''-O-a-rhamnosyl-6''-O-malonyl)-b-D-glucoside	Generator
Kaempferol 3-O-(2''-O-α-rhamnosyl-6''-O-malonyl)-β-D-glucoside	Generator

Chemical Formula

C₃₀H₃₂O₁₈

Average Mass

680.5680 Da

Monoisotopic Mass

680.15886 Da

IUPAC Name

3-{[(2R,3S,4S,5R,6S)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,4-dihydroxy-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]methoxy}-3-oxopropanoic acid

Traditional Name

3-{[(2R,3S,4S,5R,6S)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-3,4-dihydroxy-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]methoxy}-3-oxopropanoic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)C([H])([H])C(=O)OC([H])([H])[C@@]1([H])O[C@@]([H])(OC2=C(OC3=C([H])C(O[H])=C([H])C(O[H])=C3C2=O)C2=C([H])C([H])=C(O[H])C([H])=C2[H])[C@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

InChI Identifier

InChI=1S/C30H32O18/c1-10-20(37)23(40)25(42)29(44-10)48-28-24(41)21(38)16(9-43-18(36)8-17(34)35)46-30(28)47-27-22(39)19-14(33)6-13(32)7-15(19)45-26(27)11-2-4-12(31)5-3-11/h2-7,10,16,20-21,23-25,28-33,37-38,40-42H,8-9H2,1H3,(H,34,35)/t10-,16+,20-,21+,23+,24-,25+,28+,29-,30-/m0/s1

InChI Key

JTOOPMHFLOLUPJ-BAIKRSKJSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Clitoria ternatea	JEOL database	Kazuma, K., et al, Phytochemistry 62, 229 (2003)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glycosides

Alternative Parents

Substituents

Flavonoid-3-o-glycoside
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Disaccharide
Glycosyl compound
O-glycosyl compound
Chromone
Benzopyran
1-benzopyran
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyranone
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Benzenoid
1,3-dicarbonyl compound
Pyran
Oxane
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Carboxylic acid ester
Acetal
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Polyol
Carboxylic acid
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Alcohol
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
logP	0.9	ALOGPS
logP	-0.23	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	3.49	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	288.66 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	153.66 m³·mol⁻¹	ChemAxon
Polarizability	63.95 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10188632

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5318765

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kazuma, K., et al. (2003). Kazuma, K., et al, Phytochemistry 62, 229 (2003). Phytochem..

Showing NP-Card for kaempferol 3-O-(2''-O-alpha-rhamnosyl-6''-O-malonyl)-beta-glucoside (NP0030620)

MOL for NP0030620 (kaempferol 3-O-(2''-O-alpha-rhamnosyl-6''-O-malonyl)-beta-glucoside)

3D MOL for NP0030620 (kaempferol 3-O-(2''-O-alpha-rhamnosyl-6''-O-malonyl)-beta-glucoside)

3D SDF for NP0030620 (kaempferol 3-O-(2''-O-alpha-rhamnosyl-6''-O-malonyl)-beta-glucoside)

3D-SDF for NP0030620 (kaempferol 3-O-(2''-O-alpha-rhamnosyl-6''-O-malonyl)-beta-glucoside)

PDB for NP0030620 (kaempferol 3-O-(2''-O-alpha-rhamnosyl-6''-O-malonyl)-beta-glucoside)

3D PDB for NP0030620 (kaempferol 3-O-(2''-O-alpha-rhamnosyl-6''-O-malonyl)-beta-glucoside)

SMILES for NP0030620 (kaempferol 3-O-(2''-O-alpha-rhamnosyl-6''-O-malonyl)-beta-glucoside)

INCHI for NP0030620 (kaempferol 3-O-(2''-O-alpha-rhamnosyl-6''-O-malonyl)-beta-glucoside)

Structure for NP0030620 (kaempferol 3-O-(2''-O-alpha-rhamnosyl-6''-O-malonyl)-beta-glucoside)

3D Structure for NP0030620 (kaempferol 3-O-(2''-O-alpha-rhamnosyl-6''-O-malonyl)-beta-glucoside)