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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:30:47 UTC

Update Date

2022-03-07 02:52:11 UTC

HMDB ID

HMDB0029503

Secondary Accession Numbers

HMDB29503

Metabolite Identification

Common Name

Kaempferol 3-(3'',6''-diacetyl-2'',4''-di-p-coumaroylrhamnoside)

Description

Kaempferol 3-(3'',6''-diacetyl-2'',4''-di-p-coumaroylrhamnoside) is found in coffee and coffee products. Kaempferol 3-(3'',6''-diacetyl-2'',4''-di-p-coumaroylrhamnoside) is a constituent of leaves of Quercus ilex (holly oak) Kaempferol is a natural flavonoid that has been isolated from tea, broccoli, Delphinium, Witch-hazel, grapefruit, brussel sprouts, apples and other plant sources. Kaempferol 3-(3'',6''-diacetyl-2'',4''-di-p-coumaroylrhamnoside) is a yellow crystalline solid with a melting point of 276-278 ¬∞C. It is slightly soluble in water but soluble in hot ethanol and diethyl ether

Structure

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

  Mrv0541 02241218512D          

 60 65  0  0  0  0            999 V2000
   -3.9295   -4.3309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2145   -3.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4996   -4.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -3.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -3.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0710   -2.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0710   -1.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2145   -3.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4996   -2.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4996   -1.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0710   -4.3309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3561   -3.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3561   -3.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3576   -2.6811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3576   -1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3561   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3561   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0710   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860   -1.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0724   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0724   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3576   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3576    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860   -4.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860   -5.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0724   -5.5683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3576   -5.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3576   -4.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0724   -3.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5009   -5.5683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0710    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3561    1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3561    1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0710    2.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0710    3.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    3.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    4.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0710    4.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3561    4.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3561    3.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0710    5.5683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4996    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4996   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2145   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0724    1.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5009    1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0724   -3.0935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860   -2.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5009   -3.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2159   -2.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2159   -1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5009   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5009   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2159   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2159    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  2  0  0  0  0
  6 13  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 23  1  0  0  0  0
 18 19  1  0  0  0  0
 19 45  1  0  0  0  0
 20 21  1  0  0  0  0
 20 51  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
 24 34  1  0  0  0  0
 25 48  1  0  0  0  0
 26 27  2  0  0  0  0
 26 31  1  0  0  0  0
 27 28  1  0  0  0  0
 27 32  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 42  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 40 43  1  0  0  0  0
 41 42  2  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 59  2  0  0  0  0
 55 56  2  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 57 60  1  0  0  0  0
 58 59  1  0  0  0  0
M  END

HMDB0029503
     RDKit          3D
Kaempferol 3-(3'',6''-diacetyl-2'',4''-di-p-coumaroylrhamnoside)
 96101  0  0  0  0  0  0  0  0999 V2000
    3.9790   -3.4925    0.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5986   -3.1283   -0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6351   -3.8918    0.1053 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2895   -1.9129   -0.7613 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9151   -1.6056   -1.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8805   -0.2409   -1.7256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3887    0.1296   -2.0787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2409    0.3786   -1.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9038   -0.6526   -0.5208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5572   -1.6575   -0.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3529   -2.5096   -0.7845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6230   -2.4478   -2.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2224   -3.5676   -2.7961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5805   -3.6074   -4.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3645   -2.5348   -4.9465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7191   -2.5579   -6.2898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7709   -1.4018   -4.3993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4210   -1.4025   -3.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9502   -3.5127   -0.1389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8665   -3.7795    1.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5254   -4.8485    1.6988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4279   -5.1211    3.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1155   -6.2223    3.5901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6554   -4.3206    3.8492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9899   -3.2446    3.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1927   -2.4045    4.0809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0945   -2.9720    1.9202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4423   -1.9206    1.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7326   -1.1785    2.0743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6305    1.3712   -0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5509    2.4043    0.2981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0845    2.6696    1.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6403    1.8526    2.4223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0221    3.6108    2.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6525    4.5841    1.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5069    4.9498    0.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6123    5.4659   -0.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5586    5.9566   -1.8524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3625    5.9444   -2.5363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2697    6.4323   -3.8439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2652    5.4449   -1.9138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3392    4.9511   -0.6036 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7080    1.8842   -0.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7623    3.0126   -1.1883 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4442    4.1611   -0.7692 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5428    5.3792   -1.6261 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9757    4.1081    0.3696 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6192    0.8185   -0.9656 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4203    0.2299    0.0486 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8007    0.3882    0.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2596    1.0792   -0.9080 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7002   -0.1517    1.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9863    0.0688    0.9432 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9905   -0.4012    1.8510 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6623   -1.1441    2.9570 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6504   -1.5940    3.8352 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9787   -1.3079    3.6196 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9945   -1.7321    4.4640 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3160   -0.5508    2.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3198   -0.1244    1.6506 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0379   -4.6095    0.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6896   -3.1911   -0.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2670   -2.9993    1.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6151   -2.3387   -1.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3207   -1.6341   -0.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4063   -0.4356   -2.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0392    1.0891   -1.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4177   -4.4407   -2.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0386   -4.4832   -4.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1512   -3.3513   -6.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5744   -0.5259   -4.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9966   -0.5058   -2.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1288   -5.4730    1.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5967   -7.0938    3.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5949   -4.5571    4.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1320   -2.6195    5.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5002    0.8184    0.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2695    3.4978    3.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3710    5.1805    2.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5790    5.4872   -0.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4449    6.3482   -2.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0491    7.4065   -4.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3255    5.4171   -2.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3930    4.6421   -0.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2483    2.1489    0.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2723    6.3032   -1.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6380    5.4260   -1.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9753    5.1606   -2.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2767    1.3641   -1.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3080   -0.7259    1.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3333    0.6673    0.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6585   -1.4103    3.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3637   -2.1870    4.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4539   -2.6285    4.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3461   -0.3363    2.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5953    0.4565    0.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
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M  END

  Mrv0541 02241218512D          

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 58 59  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029503

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OCC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(OC(=O)\C=C/C2=CC=C(O)C=C2)C(OC(C)=O)C1OC(=O)\C=C\C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C43H36O17/c1-22(44)54-21-33-39(58-34(51)17-7-24-3-11-27(46)12-4-24)41(55-23(2)45)42(59-35(52)18-8-25-5-13-28(47)14-6-25)43(57-33)60-40-37(53)36-31(50)19-30(49)20-32(36)56-38(40)26-9-15-29(48)16-10-26/h3-20,33,39,41-43,46-50H,21H2,1-2H3/b17-7+,18-8-

> <INCHI_KEY>
CVBQXRRJAJMJSI-UEBQKXMZSA-N

> <FORMULA>
C43H36O17

> <MOLECULAR_WEIGHT>
824.7357

> <EXACT_MASS>
824.195249726

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
79.6393679840648

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(acetyloxy)-6-[(acetyloxy)methyl]-2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-5-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-3-yl (2Z)-3-(4-hydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
4.81

> <JCHEM_LOGP>
6.501631638999999

> <ALOGPS_LOGS>
-4.94

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.354759815832125

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.432946744213639

> <JCHEM_PKA_STRONGEST_BASIC>
-4.299351721480464

> <JCHEM_POLAR_SURFACE_AREA>
251.10999999999999

> <JCHEM_REFRACTIVITY>
208.69480000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.42e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(acetyloxy)-6-[(acetyloxy)methyl]-2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-5-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-3-yl (2Z)-3-(4-hydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029503
     RDKit          3D
Kaempferol 3-(3'',6''-diacetyl-2'',4''-di-p-coumaroylrhamnoside)
 96101  0  0  0  0  0  0  0  0999 V2000
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   -0.3887    0.1296   -2.0787 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9038   -0.6526   -0.5208 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7080    1.8842   -0.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7623    3.0126   -1.1883 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4442    4.1611   -0.7692 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5428    5.3792   -1.6261 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9757    4.1081    0.3696 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6192    0.8185   -0.9656 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4203    0.2299    0.0486 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2596    1.0792   -0.9080 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7002   -0.1517    1.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9863    0.0688    0.9432 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9787   -1.3079    3.6196 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0379   -4.6095    0.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6896   -3.1911   -0.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2670   -2.9993    1.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6151   -2.3387   -1.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3207   -1.6341   -0.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4063   -0.4356   -2.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0392    1.0891   -1.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4177   -4.4407   -2.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0386   -4.4832   -4.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1512   -3.3513   -6.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5744   -0.5259   -4.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9966   -0.5058   -2.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1288   -5.4730    1.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5967   -7.0938    3.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5949   -4.5571    4.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1320   -2.6195    5.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5002    0.8184    0.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2695    3.4978    3.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3710    5.1805    2.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5790    5.4872   -0.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4449    6.3482   -2.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0491    7.4065   -4.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3255    5.4171   -2.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3930    4.6421   -0.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2483    2.1489    0.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2723    6.3032   -1.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6380    5.4260   -1.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9753    5.1606   -2.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2767    1.3641   -1.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3080   -0.7259    1.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3333    0.6673    0.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6585   -1.4103    3.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3637   -2.1870    4.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4539   -2.6285    4.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3461   -0.3363    2.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5953    0.4565    0.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
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 59 95  1  0
 60 96  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      -7.335  -8.084   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -6.000  -7.315   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.666  -8.084   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.334  -7.315   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.334  -5.775   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.999  -5.005   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.999  -3.465   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -6.000  -5.775   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.666  -5.005   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -4.666  -3.465   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -1.999  -8.084   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.665  -7.315   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.665  -5.775   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.668  -5.005   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.668  -3.465   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.665  -2.695   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.665  -1.155   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.999  -0.385   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -3.334  -1.155   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       3.334  -3.465   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.002  -2.695   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.002  -1.155   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.668  -0.385   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.668   1.155   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       3.334  -0.385   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       3.334  -8.084   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.334  -9.624   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.002 -10.394   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.668  -9.624   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.668  -8.084   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.002  -7.315   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       4.668 -10.394   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -1.999   1.155   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -0.665   1.925   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.665   3.465   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.999   4.235   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.999   5.775   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.334   6.544   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.334   8.084   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.999   8.854   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.665   8.084   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.665   6.544   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -1.999  10.394   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -4.666   1.155   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -4.666  -0.385   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -6.000  -1.155   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       2.002   1.925   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       3.334   1.155   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       4.668   1.925   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       2.002  -5.775   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       3.334  -5.005   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       4.668  -5.775   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       6.003  -5.005   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       6.003  -3.465   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       4.668  -2.695   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       4.668  -1.155   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       6.003  -0.385   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       7.335  -1.155   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       7.335  -2.695   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0       6.003   1.155   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   11                                                  
CONECT    5    4    6    9                                                  
CONECT    6    5    7   13                                                  
CONECT    7    6                                                            
CONECT    8    2    9                                                       
CONECT    9    5    8   10                                                  
CONECT   10    9                                                            
CONECT   11    4   12                                                       
CONECT   12   11   13   30                                                  
CONECT   13    6   12   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   21                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   23                                                  
CONECT   18   17   19                                                       
CONECT   19   18   45                                                       
CONECT   20   21   51                                                       
CONECT   21   15   20   22                                                  
CONECT   22   21   23   25                                                  
CONECT   23   17   22   24                                                  
CONECT   24   23   34                                                       
CONECT   25   22   48                                                       
CONECT   26   27   31                                                       
CONECT   27   26   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   12   29   31                                                  
CONECT   31   26   30                                                       
CONECT   32   27                                                            
CONECT   33   34                                                            
CONECT   34   24   33   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   43                                                  
CONECT   41   40   42                                                       
CONECT   42   37   41                                                       
CONECT   43   40                                                            
CONECT   44   45                                                            
CONECT   45   19   44   46                                                  
CONECT   46   45                                                            
CONECT   47   48                                                            
CONECT   48   25   47   49                                                  
CONECT   49   48                                                            
CONECT   50   51                                                            
CONECT   51   20   50   52                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55   59                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58   60                                                  
CONECT   58   57   59                                                       
CONECT   59   54   58                                                       
CONECT   60   57                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  130    0
END

COMPND    HMDB0029503
HETATM    1  C1  UNL     1       3.979  -3.493   0.168  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.599  -3.128  -0.152  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.635  -3.892   0.105  1.00  0.00           O  
HETATM    4  O2  UNL     1       2.290  -1.913  -0.761  1.00  0.00           O  
HETATM    5  C3  UNL     1       0.915  -1.606  -1.059  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.881  -0.241  -1.726  1.00  0.00           C  
HETATM    7  O3  UNL     1      -0.389   0.130  -2.079  1.00  0.00           O  
HETATM    8  C5  UNL     1      -1.241   0.379  -1.004  1.00  0.00           C  
HETATM    9  O4  UNL     1      -1.904  -0.653  -0.521  1.00  0.00           O  
HETATM   10  C6  UNL     1      -2.557  -1.658  -0.047  1.00  0.00           C  
HETATM   11  C7  UNL     1      -3.353  -2.510  -0.784  1.00  0.00           C  
HETATM   12  C8  UNL     1      -3.623  -2.448  -2.203  1.00  0.00           C  
HETATM   13  C9  UNL     1      -4.222  -3.568  -2.796  1.00  0.00           C  
HETATM   14  C10 UNL     1      -4.581  -3.607  -4.123  1.00  0.00           C  
HETATM   15  C11 UNL     1      -4.364  -2.535  -4.947  1.00  0.00           C  
HETATM   16  O5  UNL     1      -4.719  -2.558  -6.290  1.00  0.00           O  
HETATM   17  C12 UNL     1      -3.771  -1.402  -4.399  1.00  0.00           C  
HETATM   18  C13 UNL     1      -3.421  -1.402  -3.037  1.00  0.00           C  
HETATM   19  O6  UNL     1      -3.950  -3.513  -0.139  1.00  0.00           O  
HETATM   20  C14 UNL     1      -3.866  -3.779   1.125  1.00  0.00           C  
HETATM   21  C15 UNL     1      -4.525  -4.848   1.699  1.00  0.00           C  
HETATM   22  C16 UNL     1      -4.428  -5.121   3.033  1.00  0.00           C  
HETATM   23  O7  UNL     1      -5.115  -6.222   3.590  1.00  0.00           O  
HETATM   24  C17 UNL     1      -3.655  -4.321   3.849  1.00  0.00           C  
HETATM   25  C18 UNL     1      -2.990  -3.245   3.286  1.00  0.00           C  
HETATM   26  O8  UNL     1      -2.193  -2.405   4.081  1.00  0.00           O  
HETATM   27  C19 UNL     1      -3.095  -2.972   1.920  1.00  0.00           C  
HETATM   28  C20 UNL     1      -2.442  -1.921   1.353  1.00  0.00           C  
HETATM   29  O9  UNL     1      -1.733  -1.178   2.074  1.00  0.00           O  
HETATM   30  C21 UNL     1      -0.630   1.371  -0.006  1.00  0.00           C  
HETATM   31  O10 UNL     1      -1.551   2.404   0.298  1.00  0.00           O  
HETATM   32  C22 UNL     1      -2.084   2.670   1.497  1.00  0.00           C  
HETATM   33  O11 UNL     1      -1.640   1.853   2.422  1.00  0.00           O  
HETATM   34  C23 UNL     1      -3.022   3.611   2.017  1.00  0.00           C  
HETATM   35  C24 UNL     1      -3.653   4.584   1.456  1.00  0.00           C  
HETATM   36  C25 UNL     1      -3.507   4.950   0.091  1.00  0.00           C  
HETATM   37  C26 UNL     1      -4.612   5.466  -0.567  1.00  0.00           C  
HETATM   38  C27 UNL     1      -4.559   5.957  -1.852  1.00  0.00           C  
HETATM   39  C28 UNL     1      -3.363   5.944  -2.536  1.00  0.00           C  
HETATM   40  O12 UNL     1      -3.270   6.432  -3.844  1.00  0.00           O  
HETATM   41  C29 UNL     1      -2.265   5.445  -1.914  1.00  0.00           C  
HETATM   42  C30 UNL     1      -2.339   4.951  -0.604  1.00  0.00           C  
HETATM   43  C31 UNL     1       0.708   1.884  -0.370  1.00  0.00           C  
HETATM   44  O13 UNL     1       0.762   3.013  -1.188  1.00  0.00           O  
HETATM   45  C32 UNL     1       1.444   4.161  -0.769  1.00  0.00           C  
HETATM   46  C33 UNL     1       1.543   5.379  -1.626  1.00  0.00           C  
HETATM   47  O14 UNL     1       1.976   4.108   0.370  1.00  0.00           O  
HETATM   48  C34 UNL     1       1.619   0.818  -0.966  1.00  0.00           C  
HETATM   49  O15 UNL     1       2.420   0.230   0.049  1.00  0.00           O  
HETATM   50  C35 UNL     1       3.801   0.388   0.061  1.00  0.00           C  
HETATM   51  O16 UNL     1       4.260   1.079  -0.908  1.00  0.00           O  
HETATM   52  C36 UNL     1       4.700  -0.152   1.052  1.00  0.00           C  
HETATM   53  C37 UNL     1       5.986   0.069   0.943  1.00  0.00           C  
HETATM   54  C38 UNL     1       6.990  -0.401   1.851  1.00  0.00           C  
HETATM   55  C39 UNL     1       6.662  -1.144   2.957  1.00  0.00           C  
HETATM   56  C40 UNL     1       7.650  -1.594   3.835  1.00  0.00           C  
HETATM   57  C41 UNL     1       8.979  -1.308   3.620  1.00  0.00           C  
HETATM   58  O17 UNL     1       9.994  -1.732   4.464  1.00  0.00           O  
HETATM   59  C42 UNL     1       9.316  -0.551   2.493  1.00  0.00           C  
HETATM   60  C43 UNL     1       8.320  -0.124   1.651  1.00  0.00           C  
HETATM   61  H1  UNL     1       4.038  -4.610   0.262  1.00  0.00           H  
HETATM   62  H2  UNL     1       4.690  -3.191  -0.606  1.00  0.00           H  
HETATM   63  H3  UNL     1       4.267  -2.999   1.115  1.00  0.00           H  
HETATM   64  H4  UNL     1       0.615  -2.339  -1.832  1.00  0.00           H  
HETATM   65  H5  UNL     1       0.321  -1.634  -0.136  1.00  0.00           H  
HETATM   66  H6  UNL     1       1.406  -0.436  -2.728  1.00  0.00           H  
HETATM   67  H7  UNL     1      -2.039   1.089  -1.492  1.00  0.00           H  
HETATM   68  H8  UNL     1      -4.418  -4.441  -2.215  1.00  0.00           H  
HETATM   69  H9  UNL     1      -5.039  -4.483  -4.552  1.00  0.00           H  
HETATM   70  H10 UNL     1      -5.151  -3.351  -6.731  1.00  0.00           H  
HETATM   71  H11 UNL     1      -3.574  -0.526  -4.996  1.00  0.00           H  
HETATM   72  H12 UNL     1      -2.997  -0.506  -2.674  1.00  0.00           H  
HETATM   73  H13 UNL     1      -5.129  -5.473   1.071  1.00  0.00           H  
HETATM   74  H14 UNL     1      -4.597  -7.094   3.595  1.00  0.00           H  
HETATM   75  H15 UNL     1      -3.595  -4.557   4.898  1.00  0.00           H  
HETATM   76  H16 UNL     1      -2.132  -2.619   5.071  1.00  0.00           H  
HETATM   77  H17 UNL     1      -0.500   0.818   0.948  1.00  0.00           H  
HETATM   78  H18 UNL     1      -3.270   3.498   3.118  1.00  0.00           H  
HETATM   79  H19 UNL     1      -4.371   5.180   2.104  1.00  0.00           H  
HETATM   80  H20 UNL     1      -5.579   5.487  -0.046  1.00  0.00           H  
HETATM   81  H21 UNL     1      -5.445   6.348  -2.331  1.00  0.00           H  
HETATM   82  H22 UNL     1      -3.049   7.407  -4.031  1.00  0.00           H  
HETATM   83  H23 UNL     1      -1.325   5.417  -2.422  1.00  0.00           H  
HETATM   84  H24 UNL     1      -1.393   4.642  -0.153  1.00  0.00           H  
HETATM   85  H25 UNL     1       1.248   2.149   0.603  1.00  0.00           H  
HETATM   86  H26 UNL     1       1.272   6.303  -1.118  1.00  0.00           H  
HETATM   87  H27 UNL     1       2.638   5.426  -1.943  1.00  0.00           H  
HETATM   88  H28 UNL     1       0.975   5.161  -2.559  1.00  0.00           H  
HETATM   89  H29 UNL     1       2.277   1.364  -1.708  1.00  0.00           H  
HETATM   90  H30 UNL     1       4.308  -0.726   1.874  1.00  0.00           H  
HETATM   91  H31 UNL     1       6.333   0.667   0.076  1.00  0.00           H  
HETATM   92  H32 UNL     1       5.659  -1.410   3.205  1.00  0.00           H  
HETATM   93  H33 UNL     1       7.364  -2.187   4.715  1.00  0.00           H  
HETATM   94  H34 UNL     1      10.454  -2.628   4.308  1.00  0.00           H  
HETATM   95  H35 UNL     1      10.346  -0.336   2.328  1.00  0.00           H  
HETATM   96  H36 UNL     1       8.595   0.457   0.789  1.00  0.00           H  
CONECT    1    2   61   62   63
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   64   65
CONECT    6    7   48   66
CONECT    7    8
CONECT    8    9   30   67
CONECT    9   10
CONECT   10   11   11   28
CONECT   11   12   19
CONECT   12   13   13   18
CONECT   13   14   68
CONECT   14   15   15   69
CONECT   15   16   17
CONECT   16   70
CONECT   17   18   18   71
CONECT   18   72
CONECT   19   20
CONECT   20   21   21   27
CONECT   21   22   73
CONECT   22   23   24   24
CONECT   23   74
CONECT   24   25   75
CONECT   25   26   27   27
CONECT   26   76
CONECT   27   28
CONECT   28   29   29
CONECT   30   31   43   77
CONECT   31   32
CONECT   32   33   33   34
CONECT   34   35   35   78
CONECT   35   36   79
CONECT   36   37   37   42
CONECT   37   38   80
CONECT   38   39   39   81
CONECT   39   40   41
CONECT   40   82
CONECT   41   42   42   83
CONECT   42   84
CONECT   43   44   48   85
CONECT   44   45
CONECT   45   46   47   47
CONECT   46   86   87   88
CONECT   48   49   89
CONECT   49   50
CONECT   50   51   51   52
CONECT   52   53   53   90
CONECT   53   54   91
CONECT   54   55   55   60
CONECT   55   56   92
CONECT   56   57   57   93
CONECT   57   58   59
CONECT   58   94
CONECT   59   60   60   95
CONECT   60   96
END

HMDB0029503
     RDKit          3D
Kaempferol 3-(3'',6''-diacetyl-2'',4''-di-p-coumaroylrhamnoside)
 96101  0  0  0  0  0  0  0  0999 V2000
    3.9790   -3.4925    0.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5986   -3.1283   -0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6351   -3.8918    0.1053 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2895   -1.9129   -0.7613 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9151   -1.6056   -1.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8805   -0.2409   -1.7256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3887    0.1296   -2.0787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2409    0.3786   -1.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9038   -0.6526   -0.5208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5572   -1.6575   -0.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3529   -2.5096   -0.7845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6230   -2.4478   -2.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2224   -3.5676   -2.7961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5805   -3.6074   -4.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3645   -2.5348   -4.9465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7191   -2.5579   -6.2898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7709   -1.4018   -4.3993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4210   -1.4025   -3.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9502   -3.5127   -0.1389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8665   -3.7795    1.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5254   -4.8485    1.6988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4279   -5.1211    3.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1155   -6.2223    3.5901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6554   -4.3206    3.8492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9899   -3.2446    3.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1927   -2.4045    4.0809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0945   -2.9720    1.9202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4423   -1.9206    1.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7326   -1.1785    2.0743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6305    1.3712   -0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5509    2.4043    0.2981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0845    2.6696    1.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6403    1.8526    2.4223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0221    3.6108    2.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6525    4.5841    1.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5069    4.9498    0.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6123    5.4659   -0.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5586    5.9566   -1.8524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3625    5.9444   -2.5363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2697    6.4323   -3.8439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2652    5.4449   -1.9138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3392    4.9511   -0.6036 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7080    1.8842   -0.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7623    3.0126   -1.1883 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4442    4.1611   -0.7692 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5428    5.3792   -1.6261 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9757    4.1081    0.3696 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6192    0.8185   -0.9656 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4203    0.2299    0.0486 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8007    0.3882    0.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2596    1.0792   -0.9080 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7002   -0.1517    1.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9863    0.0688    0.9432 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9905   -0.4012    1.8510 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6623   -1.1441    2.9570 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6504   -1.5940    3.8352 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9787   -1.3079    3.6196 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9945   -1.7321    4.4640 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3160   -0.5508    2.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3198   -0.1244    1.6506 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0379   -4.6095    0.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6896   -3.1911   -0.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2670   -2.9993    1.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6151   -2.3387   -1.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3207   -1.6341   -0.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4063   -0.4356   -2.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0392    1.0891   -1.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4177   -4.4407   -2.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0386   -4.4832   -4.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1512   -3.3513   -6.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5744   -0.5259   -4.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9966   -0.5058   -2.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1288   -5.4730    1.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5967   -7.0938    3.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5949   -4.5571    4.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1320   -2.6195    5.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5002    0.8184    0.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2695    3.4978    3.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3710    5.1805    2.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5790    5.4872   -0.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4449    6.3482   -2.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0491    7.4065   -4.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3255    5.4171   -2.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3930    4.6421   -0.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2483    2.1489    0.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2723    6.3032   -1.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6380    5.4260   -1.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9753    5.1606   -2.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2767    1.3641   -1.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3080   -0.7259    1.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3333    0.6673    0.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6585   -1.4103    3.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3637   -2.1870    4.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4539   -2.6285    4.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3461   -0.3363    2.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5953    0.4565    0.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 11 19  1  0
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 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
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 25 27  2  0
 27 28  1  0
 28 29  2  0
  8 30  1  0
 30 31  1  0
 31 32  1  0
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 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
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 39 40  1  0
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 30 43  1  0
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 45 46  1  0
 45 47  2  0
 43 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 50 52  1  0
 52 53  2  0
 53 54  1  0
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 55 56  1  0
 56 57  2  0
 57 58  1  0
 57 59  1  0
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 48  6  1  0
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  1 61  1  0
  1 62  1  0
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 46 86  1  0
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 56 93  1  0
 58 94  1  0
 59 95  1  0
 60 96  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-(Acetyloxy)-6-[(acetyloxy)methyl]-2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-5-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-3-yl (2Z)-3-(4-hydroxyphenyl)prop-2-enoic acid	HMDB

Chemical Formula

C₄₃H₃₆O₁₇

Average Molecular Weight

824.7357

Monoisotopic Molecular Weight

824.195249726

IUPAC Name

4-(acetyloxy)-6-[(acetyloxy)methyl]-2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-5-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-3-yl (2Z)-3-(4-hydroxyphenyl)prop-2-enoate

Traditional Name

4-(acetyloxy)-6-[(acetyloxy)methyl]-2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-5-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-3-yl (2Z)-3-(4-hydroxyphenyl)prop-2-enoate

CAS Registry Number

94474-72-3

SMILES

CC(=O)OCC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(OC(=O)\C=C/C2=CC=C(O)C=C2)C(OC(C)=O)C1OC(=O)\C=C\C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C43H36O17/c1-22(44)54-21-33-39(58-34(51)17-7-24-3-11-27(46)12-4-24)41(55-23(2)45)42(59-35(52)18-8-25-5-13-28(47)14-6-25)43(57-33)60-40-37(53)36-31(50)19-30(49)20-32(36)56-38(40)26-9-15-29(48)16-10-26/h3-20,33,39,41-43,46-50H,21H2,1-2H3/b17-7+,18-8-

InChI Key

CVBQXRRJAJMJSI-UEBQKXMZSA-N

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
Hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
Tetracarboxylic acid or derivatives
Coumaric acid ester
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
Cinnamic acid or derivatives
Coumaric acid or derivatives
O-glycosyl compound
Chromone
Glycosyl compound
1-benzopyran
Benzopyran
Styrene
1-hydroxy-2-unsubstituted benzenoid
Pyranone
1-hydroxy-4-unsubstituted benzenoid
Fatty acid ester
Phenol
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Pyran
Oxane
Monosaccharide
Vinylogous acid
Heteroaromatic compound
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Acetal
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0029503)
Cell membrane (HMDB: HMDB0029503)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029503)

Source

Endogenous

Endogenous (HMDB: HMDB0029503)

Plant

Plant (HMDB: HMDB0029503)
Coffea (HMDB: HMDB0029503)

Exogenous

Food

Food (HMDB: HMDB0029503)

Coffee and coffee product

Coffee

Arabica coffee (FooDB: FOOD00059)
Robusta coffee (FooDB: FOOD00060)

Coffee and coffee products (FooDB: FOOD00861)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Exogenous (HMDB: HMDB0029503)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	280 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0094 g/L	ALOGPS
logP	4.81	ALOGPS
logP	6.5	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	6.43	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	251.11 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	208.69 m³·mol⁻¹	ChemAxon
Polarizability	79.64 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
DeepCCS	[M+H]+	258.555	30932474
DeepCCS	[M-H]-	256.66	30932474
DeepCCS	[M-2H]-	290.572	30932474
DeepCCS	[M+Na]+	264.549	30932474
AllCCS	[M+H]+	276.8	32859911
AllCCS	[M+H-H2O]+	276.6	32859911
AllCCS	[M+NH4]+	277.0	32859911
AllCCS	[M+Na]+	277.0	32859911
AllCCS	[M-H]-	262.6	32859911
AllCCS	[M+Na-2H]-	266.0	32859911
AllCCS	[M+HCOO]-	269.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Kaempferol 3-(3'',6''-diacetyl-2'',4''-di-p-coumaroylrhamnoside)	CC(=O)OCC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(OC(=O)\C=C/C2=CC=C(O)C=C2)C(OC(C)=O)C1OC(=O)\C=C\C1=CC=C(O)C=C1	10522.7	Standard polar	33892256
Kaempferol 3-(3'',6''-diacetyl-2'',4''-di-p-coumaroylrhamnoside)	CC(=O)OCC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(OC(=O)\C=C/C2=CC=C(O)C=C2)C(OC(C)=O)C1OC(=O)\C=C\C1=CC=C(O)C=C1	5806.8	Standard non polar	33892256
Kaempferol 3-(3'',6''-diacetyl-2'',4''-di-p-coumaroylrhamnoside)	CC(=O)OCC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(OC(=O)\C=C/C2=CC=C(O)C=C2)C(OC(C)=O)C1OC(=O)\C=C\C1=CC=C(O)C=C1	7322.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-(3'',6''-diacetyl-2'',4''-di-p-coumaroylrhamnoside) GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-(3'',6''-diacetyl-2'',4''-di-p-coumaroylrhamnoside) GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-(3'',6''-diacetyl-2'',4''-di-p-coumaroylrhamnoside) GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-(3'',6''-diacetyl-2'',4''-di-p-coumaroylrhamnoside) GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-(3'',6''-diacetyl-2'',4''-di-p-coumaroylrhamnoside) GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(3'',6''-diacetyl-2'',4''-di-p-coumaroylrhamnoside) 10V, Positive-QTOF	splash10-000i-1390006440-59e5b31767689c78cab9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(3'',6''-diacetyl-2'',4''-di-p-coumaroylrhamnoside) 20V, Positive-QTOF	splash10-000i-0290001000-91358a6a56f626457c35	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(3'',6''-diacetyl-2'',4''-di-p-coumaroylrhamnoside) 40V, Positive-QTOF	splash10-000i-1390001000-c182e40a949baa2766a3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(3'',6''-diacetyl-2'',4''-di-p-coumaroylrhamnoside) 10V, Negative-QTOF	splash10-0a4r-9240005330-d36f63ffcc272047387d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(3'',6''-diacetyl-2'',4''-di-p-coumaroylrhamnoside) 20V, Negative-QTOF	splash10-0a4r-9471013100-134585ae4c11d752189c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(3'',6''-diacetyl-2'',4''-di-p-coumaroylrhamnoside) 40V, Negative-QTOF	splash10-0bti-6970000000-d57ae59f08d23e57bd5a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(3'',6''-diacetyl-2'',4''-di-p-coumaroylrhamnoside) 10V, Positive-QTOF	splash10-004i-0000000090-2808082ae93f7ce7309a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(3'',6''-diacetyl-2'',4''-di-p-coumaroylrhamnoside) 20V, Positive-QTOF	splash10-004i-0000000090-e4a9663fa79a35beeb01	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(3'',6''-diacetyl-2'',4''-di-p-coumaroylrhamnoside) 40V, Positive-QTOF	splash10-0ufr-1900000230-97b988aadd2b80961dc8	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(3'',6''-diacetyl-2'',4''-di-p-coumaroylrhamnoside) 10V, Negative-QTOF	splash10-00di-0000000090-c38d30d3739e668679f8	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(3'',6''-diacetyl-2'',4''-di-p-coumaroylrhamnoside) 20V, Negative-QTOF	splash10-00di-0400000190-b17e2c3c9bd3543b8b39	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(3'',6''-diacetyl-2'',4''-di-p-coumaroylrhamnoside) 40V, Negative-QTOF	splash10-0fy6-1910001110-216e3ea52dafb85e7130	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

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

FDB000637

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131750881

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Kaempferol 3-(3'',6''-diacetyl-2'',4''-di-p-coumaroylrhamnoside) (HMDB0029503)

MOL for HMDB0029503 (Kaempferol 3-(3'',6''-diacetyl-2'',4''-di-p-coumaroylrhamnoside))

3D MOL for HMDB0029503 (Kaempferol 3-(3'',6''-diacetyl-2'',4''-di-p-coumaroylrhamnoside))

3D SDF for HMDB0029503 (Kaempferol 3-(3'',6''-diacetyl-2'',4''-di-p-coumaroylrhamnoside))

3D-SDF for HMDB0029503 (Kaempferol 3-(3'',6''-diacetyl-2'',4''-di-p-coumaroylrhamnoside))

PDB for HMDB0029503 (Kaempferol 3-(3'',6''-diacetyl-2'',4''-di-p-coumaroylrhamnoside))

3D PDB for HMDB0029503 (Kaempferol 3-(3'',6''-diacetyl-2'',4''-di-p-coumaroylrhamnoside))

SMILES for HMDB0029503 (Kaempferol 3-(3'',6''-diacetyl-2'',4''-di-p-coumaroylrhamnoside))

INCHI for HMDB0029503 (Kaempferol 3-(3'',6''-diacetyl-2'',4''-di-p-coumaroylrhamnoside))

Structure for HMDB0029503 (Kaempferol 3-(3'',6''-diacetyl-2'',4''-di-p-coumaroylrhamnoside))

3D Structure for HMDB0029503 (Kaempferol 3-(3'',6''-diacetyl-2'',4''-di-p-coumaroylrhamnoside))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra