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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 10:51:35 UTC

Update Date

2021-09-24 10:51:35 UTC

HMDB ID

HMDB0304578

Secondary Accession Numbers

None

Metabolite Identification

Common Name

kaempferol 3-rhamninoside

Description

kaempferol 3-rhamninoside belongs to the class of organic compounds known as furanoid lignans. These are lignans with a structure that contains either a tetrahydrofuran ring, a furan ring, or a furofuan ring system, that arises from the joining of the two phenylpropanoid units. kaempferol 3-rhamninoside has been detected, but not quantified in, several different foods, such as oriental wheats (Triticum turanicum), teffs (Eragrostis tef), hard wheats (Triticum durum), quinoas (Chenopodium quinoa), and red rice (Oryza rufipogon). This could make kaempferol 3-rhamninoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on kaempferol 3-rhamninoside.

Structure

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


  Mrv1652308141918272D          

 60 65  0  0  1  0            999 V2000
    2.4152   -8.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3341    7.9157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8169    6.4449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5146   -2.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4376   -3.5463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4063    1.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6707    3.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2024   -5.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6504   -6.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2644   -6.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8440    6.3464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9059    5.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9007   -1.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5417   -2.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2076    1.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5666    1.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4995   -4.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6088    3.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695   -0.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0094   -6.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0989    5.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0937   -1.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0146    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542   -0.6674    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0542    0.1576    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9054   -7.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7123   -7.4694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3960    6.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4579    6.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1556   -2.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7966   -3.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0473    2.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3117    2.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3065   -4.6740    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8018    4.1641    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5615   -5.4586    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5469    4.9487    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2030    6.7880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388   -0.9224    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6036   -3.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5047    2.7664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9475   -5.1155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1608    4.6056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3533   -7.9110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3684   -5.6301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2601    5.1202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7550    7.4011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9673   -8.2540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1411    7.7441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2649    5.8318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9626   -2.8347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2446   -3.7178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8543    2.3248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8637    3.2079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3237   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8585   -4.0609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2498    3.5510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  2  0  0  0  0
 21  8  1  0  0  0  0
 21 10  2  0  0  0  0
 22 11  2  0  0  0  0
 22 12  1  0  0  0  0
 23 13  2  0  0  0  0
 23 14  1  0  0  0  0
 24 15  2  0  0  0  0
 24 16  1  0  0  0  0
 25 19  1  6  0  0  0
 26 20  1  6  0  0  0
 25 26  1  0  0  0  0
 27  9  1  0  0  0  0
 28 10  1  0  0  0  0
 28 27  2  0  0  0  0
 29 11  1  0  0  0  0
 30 12  2  0  0  0  0
 31 13  1  0  0  0  0
 32 14  2  0  0  0  0
 33 15  1  0  0  0  0
 34 16  2  0  0  0  0
 35 17  1  0  0  0  0
 36 18  1  0  0  0  0
 37 21  1  0  0  0  0
 35 37  1  0  0  0  0
 38 22  1  0  0  0  0
 36 38  1  0  0  0  0
 39 29  2  0  0  0  0
 39 30  1  0  0  0  0
 40 23  1  1  0  0  0
 25 40  1  0  0  0  0
 41 24  1  1  0  0  0
 26 41  1  0  0  0  0
 42 31  2  0  0  0  0
 42 32  1  0  0  0  0
 43 33  2  0  0  0  0
 43 34  1  0  0  0  0
 44 17  1  0  0  0  0
 45 18  1  0  0  0  0
 46 27  1  0  0  0  0
 37 47  1  1  0  0  0
 38 48  1  1  0  0  0
 49 39  1  0  0  0  0
 50  1  1  0  0  0  0
 50 28  1  0  0  0  0
 51  2  1  0  0  0  0
 51 29  1  0  0  0  0
 52  3  1  0  0  0  0
 52 30  1  0  0  0  0
 53  4  1  0  0  0  0
 53 31  1  0  0  0  0
 54  5  1  0  0  0  0
 54 32  1  0  0  0  0
 55  6  1  0  0  0  0
 55 33  1  0  0  0  0
 56  7  1  0  0  0  0
 56 34  1  0  0  0  0
 57 20  1  0  0  0  0
 40 57  1  0  0  0  0
 58 19  1  0  0  0  0
 41 58  1  0  0  0  0
 35 59  1  1  0  0  0
 59 42  1  0  0  0  0
 36 60  1  1  0  0  0
 60 43  1  0  0  0  0
M  END

HMDB0304578
     RDKit          3D
kaempferol 3-rhamninoside
112117  0  0  0  0  0  0  0  0999 V2000
   14.0431   -0.3044   -1.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9669   -0.6932   -0.1606 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7479   -1.1073    0.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5787   -1.1755   -0.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3648   -1.5923    0.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1135   -1.6509   -0.6386 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4948   -2.0065   -1.9356 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2932   -0.4000   -0.5997 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0035    0.8459   -1.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1681    1.1096   -0.2944 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1123   -0.5325   -1.3800 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8232   -0.3778   -0.9094 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1532    0.8222   -0.9874 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7898    1.9346   -1.5674 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1747    3.1864   -1.6822 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8581    0.9442   -0.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1800   -0.1322    0.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8139    0.0254    0.5950 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6259   -0.5475    1.8368 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2687   -0.6362    2.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4394   -0.6449    0.7240 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7555   -0.6818   -0.2309 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2271    0.1740   -1.3523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6708    1.0662   -0.8259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9695    0.7343    0.4734 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4294    0.8847    0.6505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2507    0.0076    1.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6194    0.2882    1.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4386   -0.6126    2.0768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9692   -1.7816    2.6769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1689    1.4146    0.8422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5145    1.6534    0.9511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5348    1.2059    0.0897 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.1540    2.3440   -0.7046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7120    3.3285    0.0675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5706    0.5142    0.9474 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.0455    1.4531    1.8734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7076   -0.0046    0.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9736    0.4579    0.4955 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1096    0.0376   -0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3670    0.5287    0.1892 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5422    1.4950    1.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9597   -0.8974   -1.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0605   -1.3650   -1.8264 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6965   -1.3699   -1.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5818   -2.3139   -2.4617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3718   -2.8789   -2.8785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5563   -0.9577   -0.8197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3525    2.3004    0.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9086    3.4468   -0.3926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0306    4.3275   -1.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0030    2.0238    0.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8784   -1.3134    0.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1625   -1.4584   -0.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7967   -2.7063   -0.2273 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1343   -3.8027    0.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3862   -1.9577    1.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5456   -1.8971    2.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7347   -1.4776    1.6840 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8974   -1.4232    2.4423 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2300    0.4042   -1.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8478   -1.2318   -2.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0424    0.1239   -1.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6308   -0.8841   -1.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997   -2.5361   -0.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4438   -3.0020   -2.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9551   -0.2435    0.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3274    1.7180   -0.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2289    0.8878   -2.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9946    1.6634    0.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2942    3.2219   -2.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9402    3.8612   -2.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9861    3.6419   -0.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3727    1.9097   -0.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5377    1.1129    0.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0325   -1.4999    2.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0101    0.2799    2.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1276   -1.4663    0.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0075   -1.7046   -0.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2842   -0.4953   -2.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0513    0.7483   -1.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5092    1.4835    1.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8166   -0.8945    1.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8682   -2.3586    3.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2864   -1.5680    3.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4073   -2.4109    1.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0655    0.5534   -0.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8893    1.8633   -1.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3721    2.7711   -1.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2268    4.1877   -0.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1170   -0.3066    1.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2960    1.0507    2.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1360    1.2080    1.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8238    2.3314    1.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5602    1.9153    1.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4443    1.0418    2.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9891   -1.0574   -1.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8007   -3.1448   -1.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5959   -3.7953   -3.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8300   -2.1570   -3.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5526   -1.2924   -1.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5519    5.2227   -1.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2193    4.5936   -0.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5878    3.7123   -1.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3859    2.7425   -0.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3665   -2.1756    0.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -4.0753   -0.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8679   -4.6593    0.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8221   -3.5625    1.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4537   -2.2881    1.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5286   -2.1853    3.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7599   -1.1089    2.0080 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  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
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 24 25  1  0
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 26 27  2  0
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 29 30  1  0
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 31 32  1  0
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 33 34  1  0
 34 35  1  0
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 31 49  1  0
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 49 52  2  0
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 59  3  1  0
 54 12  1  0
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 21 78  1  1
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 53106  1  0
 56107  1  0
 56108  1  0
 56109  1  0
 57110  1  0
 58111  1  0
 60112  1  0
M  END


  Mrv1652308141918272D          

 60 65  0  0  1  0            999 V2000
    2.4152   -8.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3341    7.9157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8169    6.4449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5146   -2.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4376   -3.5463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4063    1.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6707    3.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2024   -5.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6504   -6.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2644   -6.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8440    6.3464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9059    5.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9007   -1.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5417   -2.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2076    1.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5666    1.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4995   -4.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6088    3.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695   -0.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0094   -6.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0989    5.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0937   -1.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0146    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542   -0.6674    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0542    0.1576    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9054   -7.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7123   -7.4694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3960    6.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4579    6.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1556   -2.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7966   -3.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0473    2.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3117    2.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3065   -4.6740    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8018    4.1641    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5615   -5.4586    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5469    4.9487    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2030    6.7880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388   -0.9224    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6036   -3.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5047    2.7664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9475   -5.1155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1608    4.6056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3533   -7.9110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3684   -5.6301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2601    5.1202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7550    7.4011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9673   -8.2540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1411    7.7441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2649    5.8318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9626   -2.8347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2446   -3.7178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8543    2.3248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8637    3.2079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3237   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8585   -4.0609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2498    3.5510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  2  0  0  0  0
 21  8  1  0  0  0  0
 21 10  2  0  0  0  0
 22 11  2  0  0  0  0
 22 12  1  0  0  0  0
 23 13  2  0  0  0  0
 23 14  1  0  0  0  0
 24 15  2  0  0  0  0
 24 16  1  0  0  0  0
 25 19  1  6  0  0  0
 26 20  1  6  0  0  0
 25 26  1  0  0  0  0
 27  9  1  0  0  0  0
 28 10  1  0  0  0  0
 28 27  2  0  0  0  0
 29 11  1  0  0  0  0
 30 12  2  0  0  0  0
 31 13  1  0  0  0  0
 32 14  2  0  0  0  0
 33 15  1  0  0  0  0
 34 16  2  0  0  0  0
 35 17  1  0  0  0  0
 36 18  1  0  0  0  0
 37 21  1  0  0  0  0
 35 37  1  0  0  0  0
 38 22  1  0  0  0  0
 36 38  1  0  0  0  0
 39 29  2  0  0  0  0
 39 30  1  0  0  0  0
 40 23  1  1  0  0  0
 25 40  1  0  0  0  0
 41 24  1  1  0  0  0
 26 41  1  0  0  0  0
 42 31  2  0  0  0  0
 42 32  1  0  0  0  0
 43 33  2  0  0  0  0
 43 34  1  0  0  0  0
 44 17  1  0  0  0  0
 45 18  1  0  0  0  0
 46 27  1  0  0  0  0
 37 47  1  1  0  0  0
 38 48  1  1  0  0  0
 49 39  1  0  0  0  0
 50  1  1  0  0  0  0
 50 28  1  0  0  0  0
 51  2  1  0  0  0  0
 51 29  1  0  0  0  0
 52  3  1  0  0  0  0
 52 30  1  0  0  0  0
 53  4  1  0  0  0  0
 53 31  1  0  0  0  0
 54  5  1  0  0  0  0
 54 32  1  0  0  0  0
 55  6  1  0  0  0  0
 55 33  1  0  0  0  0
 56  7  1  0  0  0  0
 56 34  1  0  0  0  0
 57 20  1  0  0  0  0
 40 57  1  0  0  0  0
 58 19  1  0  0  0  0
 41 58  1  0  0  0  0
 35 59  1  1  0  0  0
 59 42  1  0  0  0  0
 36 60  1  1  0  0  0
 60 43  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304578

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(=CC(OC)=C1O)[C@H](O)[C@@H](CO)OC1=C(OC)C=C(C=C1OC)[C@@H]1OC[C@@H]2[C@H]1CO[C@H]2C1=CC(OC)=C(O[C@H](CO)[C@@H](O)C2=CC(OC)=C(O)C=C2)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C43H52O17/c1-50-28-10-21(8-9-27(28)46)37(47)35(17-44)59-42-31(53-4)13-23(14-32(42)54-5)40-25-19-58-41(26(25)20-57-40)24-15-33(55-6)43(34(16-24)56-7)60-36(18-45)38(48)22-11-29(51-2)39(49)30(12-22)52-3/h8-16,25-26,35-38,40-41,44-49H,17-20H2,1-7H3/t25-,26-,35-,36-,37+,38+,40+,41+/m1/s1

> <INCHI_KEY>
PNQYLBUPZLUYBF-APUQJHFSSA-N

> <FORMULA>
C43H52O17

> <MOLECULAR_WEIGHT>
840.872

> <EXACT_MASS>
840.320450214

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
112

> <JCHEM_AVERAGE_POLARIZABILITY>
85.62695372722527

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R)-2-{4-[(1R,3aS,4R,6aS)-4-(4-{[(1S,2R)-1,3-dihydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)propan-2-yl]oxy}-3,5-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol

> <ALOGPS_LOGP>
2.98

> <JCHEM_LOGP>
2.1016671543333336

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.004304319914528

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.205158253152058

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9898435205743867

> <JCHEM_POLAR_SURFACE_AREA>
222.9099999999999

> <JCHEM_REFRACTIVITY>
213.4178

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R)-2-{4-[(1R,3aS,4R,6aS)-4-(4-{[(1S,2R)-1,3-dihydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)propan-2-yl]oxy}-3,5-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304578
     RDKit          3D
kaempferol 3-rhamninoside
112117  0  0  0  0  0  0  0  0999 V2000
   14.0431   -0.3044   -1.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9669   -0.6932   -0.1606 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7479   -1.1073    0.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5787   -1.1755   -0.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3648   -1.5923    0.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1135   -1.6509   -0.6386 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4948   -2.0065   -1.9356 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2932   -0.4000   -0.5997 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0035    0.8459   -1.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1681    1.1096   -0.2944 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1123   -0.5325   -1.3800 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8232   -0.3778   -0.9094 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1532    0.8222   -0.9874 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7898    1.9346   -1.5674 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1747    3.1864   -1.6822 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8581    0.9442   -0.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1800   -0.1322    0.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8139    0.0254    0.5950 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6259   -0.5475    1.8368 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2687   -0.6362    2.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4394   -0.6449    0.7240 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7555   -0.6818   -0.2309 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2271    0.1740   -1.3523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6708    1.0662   -0.8259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9695    0.7343    0.4734 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4294    0.8847    0.6505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2507    0.0076    1.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6194    0.2882    1.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4386   -0.6126    2.0768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9692   -1.7816    2.6769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1689    1.4146    0.8422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5145    1.6534    0.9511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5348    1.2059    0.0897 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.1540    2.3440   -0.7046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7120    3.3285    0.0675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5706    0.5142    0.9474 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.0455    1.4531    1.8734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7076   -0.0046    0.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9736    0.4579    0.4955 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1096    0.0376   -0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3670    0.5287    0.1892 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5422    1.4950    1.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9597   -0.8974   -1.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0605   -1.3650   -1.8264 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6965   -1.3699   -1.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5818   -2.3139   -2.4617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3718   -2.8789   -2.8785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5563   -0.9577   -0.8197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3525    2.3004    0.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9086    3.4468   -0.3926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0306    4.3275   -1.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0030    2.0238    0.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8784   -1.3134    0.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1625   -1.4584   -0.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7967   -2.7063   -0.2273 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1343   -3.8027    0.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3862   -1.9577    1.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5456   -1.8971    2.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7347   -1.4776    1.6840 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8974   -1.4232    2.4423 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2300    0.4042   -1.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8478   -1.2318   -2.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0424    0.1239   -1.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6308   -0.8841   -1.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997   -2.5361   -0.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4438   -3.0020   -2.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9551   -0.2435    0.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3274    1.7180   -0.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2289    0.8878   -2.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9946    1.6634    0.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2942    3.2219   -2.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9402    3.8612   -2.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9861    3.6419   -0.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3727    1.9097   -0.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5377    1.1129    0.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0325   -1.4999    2.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0101    0.2799    2.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1276   -1.4663    0.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0075   -1.7046   -0.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2842   -0.4953   -2.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0513    0.7483   -1.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5092    1.4835    1.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8166   -0.8945    1.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8682   -2.3586    3.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2864   -1.5680    3.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4073   -2.4109    1.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0655    0.5534   -0.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8893    1.8633   -1.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3721    2.7711   -1.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2268    4.1877   -0.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1170   -0.3066    1.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2960    1.0507    2.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1360    1.2080    1.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8238    2.3314    1.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5602    1.9153    1.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4443    1.0418    2.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9891   -1.0574   -1.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8007   -3.1448   -1.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5959   -3.7953   -3.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8300   -2.1570   -3.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5526   -1.2924   -1.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5519    5.2227   -1.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2193    4.5936   -0.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5878    3.7123   -1.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3859    2.7425   -0.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3665   -2.1756    0.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -4.0753   -0.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8679   -4.6593    0.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8221   -3.5625    1.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4537   -2.2881    1.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5286   -2.1853    3.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7599   -1.1089    2.0080 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
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 60112  1  0
M  END

HEADER    PROTEIN                                 14-AUG-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-AUG-19         0                                  
HETATM    1  C   UNK     0       4.508 -16.552   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.624  14.776   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.125  12.030   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.294  -4.147   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.684  -6.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.625   3.195   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.985   5.668   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.111 -11.014   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.081 -12.158   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.094 -12.798   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.575  11.847   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.558  10.062   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.281  -3.507   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.745  -4.331   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.388   2.555   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.924   3.379   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.666  -8.404   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.003   7.453   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.370  -1.722   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.299   0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.618 -11.334   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.051  10.382   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.775  -3.186   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.894   2.235   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.835  -1.246   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.835   0.294   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.557 -13.623   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.063 -13.943   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.606  12.991   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.588  11.206   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.757  -4.971   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.220  -5.795   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.088   4.019   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.449   4.844   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.172  -8.725   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.497   7.773   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.648 -10.189   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.021   9.238   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.112  12.671   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.299  -1.722   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.370   0.770   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.727  -6.116   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.942   5.164   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       3.635  -9.549   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       4.033   8.597   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       2.526 -14.767   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       8.154 -10.510   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -0.486   9.558   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       5.143  13.815   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       5.539 -15.407   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       2.130  14.456   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       6.094  10.886   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       9.264  -5.291   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       4.190  -6.940   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -1.595   4.340   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       3.479   5.988   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       6.204  -0.476   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       1.465  -0.476   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       7.203  -7.580   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       0.466   6.629   0.000  0.00  0.00           O+0
CONECT    1   50                                                            
CONECT    2   51                                                            
CONECT    3   52                                                            
CONECT    4   53                                                            
CONECT    5   54                                                            
CONECT    6   55                                                            
CONECT    7   56                                                            
CONECT    8    9   21                                                       
CONECT    9    8   27                                                       
CONECT   10   21   28                                                       
CONECT   11   22   29                                                       
CONECT   12   22   30                                                       
CONECT   13   23   31                                                       
CONECT   14   23   32                                                       
CONECT   15   24   33                                                       
CONECT   16   24   34                                                       
CONECT   17   35   44                                                       
CONECT   18   36   45                                                       
CONECT   19   25   58                                                       
CONECT   20   26   57                                                       
CONECT   21    8   10   37                                                  
CONECT   22   11   12   38                                                  
CONECT   23   13   14   40                                                  
CONECT   24   15   16   41                                                  
CONECT   25   19   26   40                                                  
CONECT   26   20   25   41                                                  
CONECT   27    9   28   46                                                  
CONECT   28   10   27   50                                                  
CONECT   29   11   39   51                                                  
CONECT   30   12   39   52                                                  
CONECT   31   13   42   53                                                  
CONECT   32   14   42   54                                                  
CONECT   33   15   43   55                                                  
CONECT   34   16   43   56                                                  
CONECT   35   17   37   59                                                  
CONECT   36   18   38   60                                                  
CONECT   37   21   35   47                                                  
CONECT   38   22   36   48                                                  
CONECT   39   29   30   49                                                  
CONECT   40   23   25   57                                                  
CONECT   41   24   26   58                                                  
CONECT   42   31   32   59                                                  
CONECT   43   33   34   60                                                  
CONECT   44   17                                                            
CONECT   45   18                                                            
CONECT   46   27                                                            
CONECT   47   37                                                            
CONECT   48   38                                                            
CONECT   49   39                                                            
CONECT   50    1   28                                                       
CONECT   51    2   29                                                       
CONECT   52    3   30                                                       
CONECT   53    4   31                                                       
CONECT   54    5   32                                                       
CONECT   55    6   33                                                       
CONECT   56    7   34                                                       
CONECT   57   20   40                                                       
CONECT   58   19   41                                                       
CONECT   59   35   42                                                       
CONECT   60   36   43                                                       
MASTER        0    0    0    0    0    0    0    0   60    0  130    0
END

COMPND    HMDB0304578
HETATM    1  C1  UNL     1      14.043  -0.304  -1.515  1.00  0.00           C  
HETATM    2  O1  UNL     1      13.967  -0.693  -0.161  1.00  0.00           O  
HETATM    3  C2  UNL     1      12.748  -1.107   0.344  1.00  0.00           C  
HETATM    4  C3  UNL     1      11.579  -1.176  -0.370  1.00  0.00           C  
HETATM    5  C4  UNL     1      10.365  -1.592   0.151  1.00  0.00           C  
HETATM    6  C5  UNL     1       9.114  -1.651  -0.639  1.00  0.00           C  
HETATM    7  O2  UNL     1       9.495  -2.006  -1.936  1.00  0.00           O  
HETATM    8  C6  UNL     1       8.293  -0.400  -0.600  1.00  0.00           C  
HETATM    9  C7  UNL     1       9.003   0.846  -1.007  1.00  0.00           C  
HETATM   10  O3  UNL     1      10.168   1.110  -0.294  1.00  0.00           O  
HETATM   11  O4  UNL     1       7.112  -0.532  -1.380  1.00  0.00           O  
HETATM   12  C8  UNL     1       5.823  -0.378  -0.909  1.00  0.00           C  
HETATM   13  C9  UNL     1       5.153   0.822  -0.987  1.00  0.00           C  
HETATM   14  O5  UNL     1       5.790   1.935  -1.567  1.00  0.00           O  
HETATM   15  C10 UNL     1       5.175   3.186  -1.682  1.00  0.00           C  
HETATM   16  C11 UNL     1       3.858   0.944  -0.502  1.00  0.00           C  
HETATM   17  C12 UNL     1       3.180  -0.132   0.082  1.00  0.00           C  
HETATM   18  C13 UNL     1       1.814   0.025   0.595  1.00  0.00           C  
HETATM   19  O6  UNL     1       1.626  -0.547   1.837  1.00  0.00           O  
HETATM   20  C14 UNL     1       0.269  -0.636   2.059  1.00  0.00           C  
HETATM   21  C15 UNL     1      -0.439  -0.645   0.724  1.00  0.00           C  
HETATM   22  C16 UNL     1       0.755  -0.682  -0.231  1.00  0.00           C  
HETATM   23  C17 UNL     1       0.227   0.174  -1.352  1.00  0.00           C  
HETATM   24  O7  UNL     1      -0.671   1.066  -0.826  1.00  0.00           O  
HETATM   25  C18 UNL     1      -0.970   0.734   0.473  1.00  0.00           C  
HETATM   26  C19 UNL     1      -2.429   0.885   0.650  1.00  0.00           C  
HETATM   27  C20 UNL     1      -3.251   0.008   1.313  1.00  0.00           C  
HETATM   28  C21 UNL     1      -4.619   0.288   1.400  1.00  0.00           C  
HETATM   29  O8  UNL     1      -5.439  -0.613   2.077  1.00  0.00           O  
HETATM   30  C22 UNL     1      -4.969  -1.782   2.677  1.00  0.00           C  
HETATM   31  C23 UNL     1      -5.169   1.415   0.842  1.00  0.00           C  
HETATM   32  O9  UNL     1      -6.514   1.653   0.951  1.00  0.00           O  
HETATM   33  C24 UNL     1      -7.535   1.206   0.090  1.00  0.00           C  
HETATM   34  C25 UNL     1      -8.154   2.344  -0.705  1.00  0.00           C  
HETATM   35  O10 UNL     1      -8.712   3.329   0.068  1.00  0.00           O  
HETATM   36  C26 UNL     1      -8.571   0.514   0.947  1.00  0.00           C  
HETATM   37  O11 UNL     1      -9.045   1.453   1.873  1.00  0.00           O  
HETATM   38  C27 UNL     1      -9.708  -0.005   0.195  1.00  0.00           C  
HETATM   39  C28 UNL     1     -10.974   0.458   0.496  1.00  0.00           C  
HETATM   40  C29 UNL     1     -12.110   0.038  -0.145  1.00  0.00           C  
HETATM   41  O12 UNL     1     -13.367   0.529   0.189  1.00  0.00           O  
HETATM   42  C30 UNL     1     -13.542   1.495   1.215  1.00  0.00           C  
HETATM   43  C31 UNL     1     -11.960  -0.897  -1.140  1.00  0.00           C  
HETATM   44  O13 UNL     1     -13.061  -1.365  -1.826  1.00  0.00           O  
HETATM   45  C32 UNL     1     -10.696  -1.370  -1.452  1.00  0.00           C  
HETATM   46  O14 UNL     1     -10.582  -2.314  -2.462  1.00  0.00           O  
HETATM   47  C33 UNL     1      -9.372  -2.879  -2.879  1.00  0.00           C  
HETATM   48  C34 UNL     1      -9.556  -0.958  -0.820  1.00  0.00           C  
HETATM   49  C35 UNL     1      -4.353   2.300   0.175  1.00  0.00           C  
HETATM   50  O15 UNL     1      -4.909   3.447  -0.393  1.00  0.00           O  
HETATM   51  C36 UNL     1      -4.031   4.327  -1.066  1.00  0.00           C  
HETATM   52  C37 UNL     1      -3.003   2.024   0.089  1.00  0.00           C  
HETATM   53  C38 UNL     1       3.878  -1.313   0.142  1.00  0.00           C  
HETATM   54  C39 UNL     1       5.162  -1.458  -0.332  1.00  0.00           C  
HETATM   55  O16 UNL     1       5.797  -2.706  -0.227  1.00  0.00           O  
HETATM   56  C40 UNL     1       5.134  -3.803   0.355  1.00  0.00           C  
HETATM   57  C41 UNL     1      10.386  -1.958   1.502  1.00  0.00           C  
HETATM   58  C42 UNL     1      11.546  -1.897   2.236  1.00  0.00           C  
HETATM   59  C43 UNL     1      12.735  -1.478   1.684  1.00  0.00           C  
HETATM   60  O17 UNL     1      13.897  -1.423   2.442  1.00  0.00           O  
HETATM   61  H1  UNL     1      13.230   0.404  -1.771  1.00  0.00           H  
HETATM   62  H2  UNL     1      13.848  -1.232  -2.116  1.00  0.00           H  
HETATM   63  H3  UNL     1      15.042   0.124  -1.764  1.00  0.00           H  
HETATM   64  H4  UNL     1      11.631  -0.884  -1.418  1.00  0.00           H  
HETATM   65  H5  UNL     1       8.500  -2.536  -0.269  1.00  0.00           H  
HETATM   66  H6  UNL     1       9.444  -3.002  -2.076  1.00  0.00           H  
HETATM   67  H7  UNL     1       7.955  -0.244   0.468  1.00  0.00           H  
HETATM   68  H8  UNL     1       8.327   1.718  -0.788  1.00  0.00           H  
HETATM   69  H9  UNL     1       9.229   0.888  -2.094  1.00  0.00           H  
HETATM   70  H10 UNL     1       9.995   1.663   0.531  1.00  0.00           H  
HETATM   71  H11 UNL     1       4.294   3.222  -2.343  1.00  0.00           H  
HETATM   72  H12 UNL     1       5.940   3.861  -2.171  1.00  0.00           H  
HETATM   73  H13 UNL     1       4.986   3.642  -0.678  1.00  0.00           H  
HETATM   74  H14 UNL     1       3.373   1.910  -0.586  1.00  0.00           H  
HETATM   75  H15 UNL     1       1.538   1.113   0.605  1.00  0.00           H  
HETATM   76  H16 UNL     1      -0.032  -1.500   2.666  1.00  0.00           H  
HETATM   77  H17 UNL     1      -0.010   0.280   2.657  1.00  0.00           H  
HETATM   78  H18 UNL     1      -1.128  -1.466   0.568  1.00  0.00           H  
HETATM   79  H19 UNL     1       1.008  -1.705  -0.505  1.00  0.00           H  
HETATM   80  H20 UNL     1      -0.284  -0.495  -2.080  1.00  0.00           H  
HETATM   81  H21 UNL     1       1.051   0.748  -1.842  1.00  0.00           H  
HETATM   82  H22 UNL     1      -0.509   1.484   1.186  1.00  0.00           H  
HETATM   83  H23 UNL     1      -2.817  -0.894   1.760  1.00  0.00           H  
HETATM   84  H24 UNL     1      -5.868  -2.359   3.024  1.00  0.00           H  
HETATM   85  H25 UNL     1      -4.286  -1.568   3.537  1.00  0.00           H  
HETATM   86  H26 UNL     1      -4.407  -2.411   1.959  1.00  0.00           H  
HETATM   87  H27 UNL     1      -7.066   0.553  -0.669  1.00  0.00           H  
HETATM   88  H28 UNL     1      -8.889   1.863  -1.397  1.00  0.00           H  
HETATM   89  H29 UNL     1      -7.372   2.771  -1.353  1.00  0.00           H  
HETATM   90  H30 UNL     1      -8.227   4.188  -0.072  1.00  0.00           H  
HETATM   91  H31 UNL     1      -8.117  -0.307   1.542  1.00  0.00           H  
HETATM   92  H32 UNL     1      -9.296   1.051   2.721  1.00  0.00           H  
HETATM   93  H33 UNL     1     -11.136   1.208   1.287  1.00  0.00           H  
HETATM   94  H34 UNL     1     -12.824   2.331   1.055  1.00  0.00           H  
HETATM   95  H35 UNL     1     -14.560   1.915   1.138  1.00  0.00           H  
HETATM   96  H36 UNL     1     -13.444   1.042   2.210  1.00  0.00           H  
HETATM   97  H37 UNL     1     -13.989  -1.057  -1.639  1.00  0.00           H  
HETATM   98  H38 UNL     1      -8.801  -3.145  -1.949  1.00  0.00           H  
HETATM   99  H39 UNL     1      -9.596  -3.795  -3.468  1.00  0.00           H  
HETATM  100  H40 UNL     1      -8.830  -2.157  -3.503  1.00  0.00           H  
HETATM  101  H41 UNL     1      -8.553  -1.292  -1.024  1.00  0.00           H  
HETATM  102  H42 UNL     1      -4.552   5.223  -1.460  1.00  0.00           H  
HETATM  103  H43 UNL     1      -3.219   4.594  -0.359  1.00  0.00           H  
HETATM  104  H44 UNL     1      -3.588   3.712  -1.898  1.00  0.00           H  
HETATM  105  H45 UNL     1      -2.386   2.742  -0.447  1.00  0.00           H  
HETATM  106  H46 UNL     1       3.366  -2.176   0.597  1.00  0.00           H  
HETATM  107  H47 UNL     1       4.214  -4.075  -0.200  1.00  0.00           H  
HETATM  108  H48 UNL     1       5.868  -4.659   0.338  1.00  0.00           H  
HETATM  109  H49 UNL     1       4.822  -3.563   1.388  1.00  0.00           H  
HETATM  110  H50 UNL     1       9.454  -2.288   1.938  1.00  0.00           H  
HETATM  111  H51 UNL     1      11.529  -2.185   3.272  1.00  0.00           H  
HETATM  112  H52 UNL     1      14.760  -1.109   2.008  1.00  0.00           H  
CONECT    1    2   61   62   63
CONECT    2    3
CONECT    3    4    4   59
CONECT    4    5   64
CONECT    5    6   57   57
CONECT    6    7    8   65
CONECT    7   66
CONECT    8    9   11   67
CONECT    9   10   68   69
CONECT   10   70
CONECT   11   12
CONECT   12   13   13   54
CONECT   13   14   16
CONECT   14   15
CONECT   15   71   72   73
CONECT   16   17   17   74
CONECT   17   18   53
CONECT   18   19   22   75
CONECT   19   20
CONECT   20   21   76   77
CONECT   21   22   25   78
CONECT   22   23   79
CONECT   23   24   80   81
CONECT   24   25
CONECT   25   26   82
CONECT   26   27   27   52
CONECT   27   28   83
CONECT   28   29   31   31
CONECT   29   30
CONECT   30   84   85   86
CONECT   31   32   49
CONECT   32   33
CONECT   33   34   36   87
CONECT   34   35   88   89
CONECT   35   90
CONECT   36   37   38   91
CONECT   37   92
CONECT   38   39   39   48
CONECT   39   40   93
CONECT   40   41   43   43
CONECT   41   42
CONECT   42   94   95   96
CONECT   43   44   45
CONECT   44   97
CONECT   45   46   48   48
CONECT   46   47
CONECT   47   98   99  100
CONECT   48  101
CONECT   49   50   52   52
CONECT   50   51
CONECT   51  102  103  104
CONECT   52  105
CONECT   53   54   54  106
CONECT   54   55
CONECT   55   56
CONECT   56  107  108  109
CONECT   57   58  110
CONECT   58   59   59  111
CONECT   59   60
CONECT   60  112
END

HMDB0304578
     RDKit          3D
kaempferol 3-rhamninoside
112117  0  0  0  0  0  0  0  0999 V2000
   14.0431   -0.3044   -1.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9669   -0.6932   -0.1606 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7479   -1.1073    0.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5787   -1.1755   -0.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3648   -1.5923    0.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1135   -1.6509   -0.6386 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4948   -2.0065   -1.9356 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2932   -0.4000   -0.5997 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0035    0.8459   -1.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1681    1.1096   -0.2944 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1123   -0.5325   -1.3800 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8232   -0.3778   -0.9094 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1532    0.8222   -0.9874 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7898    1.9346   -1.5674 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1747    3.1864   -1.6822 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8581    0.9442   -0.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1800   -0.1322    0.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8139    0.0254    0.5950 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6259   -0.5475    1.8368 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2687   -0.6362    2.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4394   -0.6449    0.7240 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7555   -0.6818   -0.2309 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2271    0.1740   -1.3523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6708    1.0662   -0.8259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9695    0.7343    0.4734 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4294    0.8847    0.6505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2507    0.0076    1.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6194    0.2882    1.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4386   -0.6126    2.0768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9692   -1.7816    2.6769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1689    1.4146    0.8422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5145    1.6534    0.9511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5348    1.2059    0.0897 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.1540    2.3440   -0.7046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7120    3.3285    0.0675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5706    0.5142    0.9474 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.0455    1.4531    1.8734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7076   -0.0046    0.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9736    0.4579    0.4955 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1096    0.0376   -0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3670    0.5287    0.1892 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5422    1.4950    1.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9597   -0.8974   -1.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0605   -1.3650   -1.8264 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6965   -1.3699   -1.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5818   -2.3139   -2.4617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3718   -2.8789   -2.8785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5563   -0.9577   -0.8197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3525    2.3004    0.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9086    3.4468   -0.3926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0306    4.3275   -1.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0030    2.0238    0.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8784   -1.3134    0.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1625   -1.4584   -0.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7967   -2.7063   -0.2273 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1343   -3.8027    0.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3862   -1.9577    1.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5456   -1.8971    2.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7347   -1.4776    1.6840 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8974   -1.4232    2.4423 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2300    0.4042   -1.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8478   -1.2318   -2.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0424    0.1239   -1.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6308   -0.8841   -1.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997   -2.5361   -0.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4438   -3.0020   -2.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9551   -0.2435    0.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3274    1.7180   -0.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2289    0.8878   -2.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9946    1.6634    0.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2942    3.2219   -2.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9402    3.8612   -2.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9861    3.6419   -0.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3727    1.9097   -0.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5377    1.1129    0.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0325   -1.4999    2.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0101    0.2799    2.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1276   -1.4663    0.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0075   -1.7046   -0.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2842   -0.4953   -2.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0513    0.7483   -1.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5092    1.4835    1.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8166   -0.8945    1.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8682   -2.3586    3.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2864   -1.5680    3.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4073   -2.4109    1.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0655    0.5534   -0.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8893    1.8633   -1.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3721    2.7711   -1.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2268    4.1877   -0.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1170   -0.3066    1.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2960    1.0507    2.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1360    1.2080    1.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8238    2.3314    1.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5602    1.9153    1.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4443    1.0418    2.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9891   -1.0574   -1.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8007   -3.1448   -1.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5959   -3.7953   -3.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8300   -2.1570   -3.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5526   -1.2924   -1.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5519    5.2227   -1.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2193    4.5936   -0.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5878    3.7123   -1.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3859    2.7425   -0.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3665   -2.1756    0.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -4.0753   -0.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8679   -4.6593    0.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8221   -3.5625    1.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4537   -2.2881    1.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5286   -2.1853    3.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7599   -1.1089    2.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 60112  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₄₃H₅₂O₁₇

Average Molecular Weight

840.872

Monoisotopic Molecular Weight

840.320450214

IUPAC Name

(1S,2R)-2-{4-[(1R,3aS,4R,6aS)-4-(4-{[(1S,2R)-1,3-dihydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)propan-2-yl]oxy}-3,5-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC(OC)=C1O)[C@H](O)[C@@H](CO)OC1=C(OC)C=C(C=C1OC)[C@@H]1OC[C@@H]2[C@H]1CO[C@H]2C1=CC(OC)=C(O[C@H](CO)[C@@H](O)C2=CC(OC)=C(O)C=C2)C(OC)=C1

InChI Identifier

InChI=1S/C43H52O17/c1-50-28-10-21(8-9-27(28)46)37(47)35(17-44)59-42-31(53-4)13-23(14-32(42)54-5)40-25-19-58-41(26(25)20-57-40)24-15-33(55-6)43(34(16-24)56-7)60-36(18-45)38(48)22-11-29(51-2)39(49)30(12-22)52-3/h8-16,25-26,35-38,40-41,44-49H,17-20H2,1-7H3/t25-,26-,35-,36-,37+,38+,40+,41+/m1/s1

InChI Key

PNQYLBUPZLUYBF-APUQJHFSSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as furanoid lignans. These are lignans with a structure that contains either a tetrahydrofuran ring, a furan ring, or a furofuan ring system, that arises from the joining of the two phenylpropanoid units.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Furanoid lignans

Sub Class

Not Available

Direct Parent

Furanoid lignans

Alternative Parents

Substituents

Furanoid lignan
Furofuran lignan skeleton
Methoxyphenol
Dimethoxybenzene
M-dimethoxybenzene
Methoxybenzene
Anisole
Phenoxy compound
Furofuran
Phenol ether
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Oxolane
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Dialkyl ether
Ether
Organic oxygen compound
Hydrocarbon derivative
Aromatic alcohol
Primary alcohol
Alcohol
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0304578)

Food

Cereal and cereal product

Cereal

Cereal product

Cereals and cereal products (FooDB: FOOD00858)

Soy

Soy bean (FooDB: FOOD00085)

Herb and spice

Herb

Amaranth (FooDB: FOOD00288)
Teff (FooDB: FOOD00489)

Other seed

Quinoa (FooDB: FOOD00441)

Process

Not Available

Role

Not Available

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
logP	2.98	ALOGPS
logP	2.1	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	9.21	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	222.91 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	213.42 m³·mol⁻¹	ChemAxon
Polarizability	85.63 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	279.725	32859911
AllCCS	[M+H-H2O]+	279.566	32859911
AllCCS	[M+Na]+	279.855	32859911
AllCCS	[M+NH4]+	279.832	32859911
AllCCS	[M-H]-	278.128	32859911
AllCCS	[M+Na-2H]-	283.347	32859911
AllCCS	[M+HCOO]-	289.12	32859911
DeepCCS	[M+H]+	268.696	30932474
DeepCCS	[M-H]-	266.972	30932474
DeepCCS	[M-2H]-	301.427	30932474
DeepCCS	[M+Na]+	275.108	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	13.4008 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.76 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3376.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	151.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	234.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	164.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	120.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	542.3 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	612.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	267.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1153.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	555.1 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	1547.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	471.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	430.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	211.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	158.0 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	10.8 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 - kaempferol 3-rhamninoside 10V, Positive-QTOF	splash10-056s-0960012060-c2ed59fa991097cfb97d	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - kaempferol 3-rhamninoside 20V, Positive-QTOF	splash10-05fs-2940011040-b086633c95c4d37ca94a	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - kaempferol 3-rhamninoside 40V, Positive-QTOF	splash10-004i-2900000000-5f45b72e25c4bb77aa09	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - kaempferol 3-rhamninoside 10V, Negative-QTOF	splash10-000i-0000001090-18d21625b1716fca7e74	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - kaempferol 3-rhamninoside 20V, Negative-QTOF	splash10-052s-1900001770-29f641599b83727cb485	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - kaempferol 3-rhamninoside 40V, Negative-QTOF	splash10-000i-2641621590-e80ca2ecb45a8ec61570	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB093518

KNApSAcK ID

Not Available

Chemspider ID

23281299

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44421289

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

Not Available

Showing metabocard for kaempferol 3-rhamninoside (HMDB0304578)

MOL for HMDB0304578 (kaempferol 3-rhamninoside)

3D MOL for HMDB0304578 (kaempferol 3-rhamninoside)

3D SDF for HMDB0304578 (kaempferol 3-rhamninoside)

3D-SDF for HMDB0304578 (kaempferol 3-rhamninoside)

PDB for HMDB0304578 (kaempferol 3-rhamninoside)

3D PDB for HMDB0304578 (kaempferol 3-rhamninoside)

SMILES for HMDB0304578 (kaempferol 3-rhamninoside)

INCHI for HMDB0304578 (kaempferol 3-rhamninoside)

Structure for HMDB0304578 (kaempferol 3-rhamninoside)

3D Structure for HMDB0304578 (kaempferol 3-rhamninoside)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

MS/MS Spectra