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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 22:53:26 UTC

Update Date

2021-09-23 22:53:26 UTC

HMDB ID

HMDB0303047

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Kaempferol 3-rhamnosyl-(6''-acetyl)galactoside 7-rhamnoside

Description

[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-3-yl]oxy}-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]methyl acetate belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Based on a literature review very few articles have been published on [(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-3-yl]oxy}-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]methyl acetate.

Structure

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


  Mrv0541 02241220412D          

 55 60  0  0  0  0            999 V2000
   -7.1203    2.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8347    2.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8347    1.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1203    1.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4058    1.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4058    2.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6913    2.9336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6913    1.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9769    1.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9769    2.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2624    2.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5479    4.1711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2624    3.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5479    2.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8335    2.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8335    3.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6913    0.4585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1203    0.4585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1190    4.1711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5492    2.9336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9782    2.9336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6926    2.5211    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.6926    1.6961    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.9782    1.2836    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.2637    1.6961    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.2637    2.5211    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.5492    1.2836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9782    0.4586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4071    1.2836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4071    2.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9769    0.0461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9768   -0.7788    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2624   -1.1913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5479   -0.7788    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5479    0.0462    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2624    0.4587    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2624    1.2837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8334    0.4587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8334   -1.1913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2624   -2.0163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6913   -1.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3468   -2.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6913   -2.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1084   -2.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2406   -3.3355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9768   -3.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9768   -4.0788    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2623   -4.4913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5479   -4.0789    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5479   -3.2538    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2624   -2.8413    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8334   -2.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8334   -4.4913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2623   -5.3163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6913   -4.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  2  0  0  0  0
  5  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 13 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  8 17  2  0  0  0  0
  4 18  1  0  0  0  0
 16 19  1  0  0  0  0
  9 37  1  0  0  0  0
  2 20  1  0  0  0  0
 26 20  1  1  0  0  0
 21 22  1  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  6  0  0  0
 24 28  1  6  0  0  0
 23 29  1  1  0  0  0
 22 30  1  6  0  0  0
 31 32  1  0  0  0  0
 31 36  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  1  0  0  0
 35 38  1  6  0  0  0
 34 39  1  1  0  0  0
 33 40  1  1  0  0  0
 32 41  1  1  0  0  0
 41 43  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 45  2  0  0  0  0
 51 40  1  1  0  0  0
 46 47  1  0  0  0  0
 46 51  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  6  0  0  0
 49 53  1  6  0  0  0
 48 54  1  1  0  0  0
 47 55  1  6  0  0  0
M  END

HMDB0303047
     RDKit          3D
Kaempferol 3-rhamnosyl-(6''-acetyl)galactoside 7-rhamnoside
 97102  0  0  0  0  0  0  0  0999 V2000
   -7.1279   -3.8270   -0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7566   -3.5134   -0.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1621   -4.2953   -1.2842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0605   -2.3912   -0.0842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7565   -2.1435   -0.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1487   -0.8709    0.0444 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8742   -0.8073   -0.4858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1868    0.3509   -0.3880 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1629    0.3611   -1.4097 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1791    0.2750   -1.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8622   -0.9011   -1.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3177   -2.1988   -1.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0650   -3.3321   -1.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6695   -4.5937   -1.5708 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5145   -4.7833   -2.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0946   -6.0568   -2.6999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2362   -3.6766   -2.6287 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1872   -2.4124   -2.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1360   -0.8346   -0.7440 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7580    0.2417   -0.3720 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1079    0.1700   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8030    1.2980    0.3868 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1375    1.1979    0.7358 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9912    2.2196    1.1460 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0848    2.1910    0.2410 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3132    0.8345   -0.0237 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3966    0.7267   -1.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8004    0.0946    1.2000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7579   -1.2679    0.9126 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9533    0.3666    2.4153 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6868    0.0686    3.5688 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5412    1.8191    2.5042 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6132    2.6622    2.7769 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1335    2.4833    0.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7608    2.5996    0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1724    3.8057    0.1259 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0988    1.4681   -0.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7731    1.4673   -0.6920 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1112    2.5390   -0.6766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0267    1.5834   -0.6639 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4531    2.1090    0.5622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2523    1.0503   -1.4367 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7183    0.1689   -2.3846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0163    0.2869   -0.3603 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3087    0.0026   -0.6648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2710    0.6388    0.1204 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0328   -0.2841    0.8326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1101    0.2243    1.4970 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0846   -0.0615    2.9920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2440    1.7371    1.3469 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.4708    2.1043    1.8956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2946    2.0929   -0.1232 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.3107    3.4602   -0.2341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1148    1.4842   -0.8041 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3066    2.5518   -1.2372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7511   -2.9195   -0.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0965   -4.0851    1.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5015   -4.6876   -0.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7538   -2.1417   -1.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1149   -3.0355   -0.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0716   -1.0002    1.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6465    0.4703    0.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9924   -3.2497   -0.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2638   -5.4515   -1.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3685   -6.4741   -3.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1562   -3.7734   -3.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4223   -1.5898   -2.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6135   -0.7996   -0.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5248    3.1991    1.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4049    0.3524   -0.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2963    1.2824   -0.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9468    1.0906   -2.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6307   -0.3657   -1.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8458    0.4050    1.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9575   -1.3963    0.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9985   -0.2232    2.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0770   -0.3164    4.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7090    1.9302    3.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4962    3.1082    3.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6119    3.3850    0.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2931    4.1291   -0.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5010    2.2906   -1.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7033    2.0541    1.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7704    1.8991   -1.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3516   -0.1405   -3.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0367    1.0021    0.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8270    1.3091    0.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0587   -0.2405    1.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9364    0.5308    3.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2317   -1.1436    3.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1416    0.3304    3.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3878    2.2251    1.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0165    2.6541    1.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2119    1.6951   -0.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3907    3.8178   -0.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4104    0.8975   -1.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0733    2.4918   -2.1931 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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 55 97  1  0
M  END


  Mrv0541 02241220412D          

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  1  2  2  0  0  0  0
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 36 37  1  1  0  0  0
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 41 43  1  0  0  0  0
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 42 45  2  0  0  0  0
 51 40  1  1  0  0  0
 46 47  1  0  0  0  0
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 47 55  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0303047

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@@H]1O[C@@H](O[C@H]2[C@@H](COC(C)=O)O[C@@H](OC3=C(OC4=C(C(O)=CC(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)=C4)C3=O)C3=CC=C(O)C=C3)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C35H42O20/c1-11-21(39)24(42)27(45)33(49-11)51-16-8-17(38)20-18(9-16)52-30(14-4-6-15(37)7-5-14)32(23(20)41)55-35-29(47)26(44)31(19(53-35)10-48-13(3)36)54-34-28(46)25(43)22(40)12(2)50-34/h4-9,11-12,19,21-22,24-29,31,33-35,37-40,42-47H,10H2,1-3H3/t11-,12-,19+,21-,22-,24+,25+,26+,27+,28+,29+,31-,33-,34-,35-/m0/s1

> <INCHI_KEY>
IFTOSMFHWXENQT-SYMHMSKTSA-N

> <FORMULA>
C35H42O20

> <MOLECULAR_WEIGHT>
782.696

> <EXACT_MASS>
782.226943784

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
75.34992317049901

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.27

> <JCHEM_LOGP>
-1.3452283696666645

> <ALOGPS_LOGS>
-2.40

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.737944768512694

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.101993023454986

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6765054853710337

> <JCHEM_POLAR_SURFACE_AREA>
310.28

> <JCHEM_REFRACTIVITY>
177.9164

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.14e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}chromen-3-yl]oxy}-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0303047
     RDKit          3D
Kaempferol 3-rhamnosyl-(6''-acetyl)galactoside 7-rhamnoside
 97102  0  0  0  0  0  0  0  0999 V2000
   -7.1279   -3.8270   -0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7566   -3.5134   -0.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1621   -4.2953   -1.2842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0605   -2.3912   -0.0842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7565   -2.1435   -0.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1487   -0.8709    0.0444 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8742   -0.8073   -0.4858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1868    0.3509   -0.3880 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1629    0.3611   -1.4097 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1791    0.2750   -1.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8622   -0.9011   -1.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3177   -2.1988   -1.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0650   -3.3321   -1.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6695   -4.5937   -1.5708 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5145   -4.7833   -2.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0946   -6.0568   -2.6999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2362   -3.6766   -2.6287 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1360   -0.8346   -0.7440 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1079    0.1700   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8030    1.2980    0.3868 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1375    1.1979    0.7358 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9912    2.2196    1.1460 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.3966    0.7267   -1.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8004    0.0946    1.2000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    9.6868    0.0686    3.5688 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6132    2.6622    2.7769 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0988    1.4681   -0.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7731    1.4673   -0.6920 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1112    2.5390   -0.6766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0267    1.5834   -0.6639 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4531    2.1090    0.5622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2523    1.0503   -1.4367 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7183    0.1689   -2.3846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0163    0.2869   -0.3603 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3087    0.0026   -0.6648 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0328   -0.2841    0.8326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1101    0.2243    1.4970 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0846   -0.0615    2.9920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2440    1.7371    1.3469 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.4708    2.1043    1.8956 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3685   -6.4741   -3.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1562   -3.7734   -3.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4223   -1.5898   -2.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6135   -0.7996   -0.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5248    3.1991    1.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4049    0.3524   -0.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2963    1.2824   -0.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9468    1.0906   -2.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6307   -0.3657   -1.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8458    0.4050    1.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9575   -1.3963    0.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9985   -0.2232    2.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0770   -0.3164    4.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7090    1.9302    3.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4962    3.1082    3.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6119    3.3850    0.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2931    4.1291   -0.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5010    2.2906   -1.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7033    2.0541    1.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7704    1.8991   -1.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3516   -0.1405   -3.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0367    1.0021    0.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8270    1.3091    0.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0587   -0.2405    1.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9364    0.5308    3.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2317   -1.1436    3.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1416    0.3304    3.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3878    2.2251    1.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0165    2.6541    1.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2119    1.6951   -0.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3907    3.8178   -0.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4104    0.8975   -1.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0733    2.4918   -2.1931 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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 11 12  1  0
 12 13  2  0
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 17 18  2  0
 11 19  1  0
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  8 40  1  0
 40 41  1  0
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 45 46  1  0
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 47 48  1  0
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 49 91  1  0
 50 92  1  1
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 53 95  1  0
 54 96  1  6
 55 97  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  C   UNK     0     -13.291   5.476   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -14.625   4.706   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -14.625   3.166   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -13.291   2.396   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -11.957   3.166   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -11.957   4.706   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0     -10.624   5.476   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0     -10.624   2.396   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -9.290   3.166   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -9.290   4.706   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -7.956   5.476   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.623   7.786   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -7.956   7.016   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.623   4.706   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.289   5.476   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.289   7.016   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0     -10.624   0.856   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0     -13.291   0.856   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -3.955   7.786   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0     -15.959   5.476   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0     -18.626   5.476   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0     -19.960   4.706   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -19.960   3.166   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -18.626   2.396   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -17.292   3.166   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -17.292   4.706   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0     -15.959   2.396   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0     -18.626   0.856   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0     -21.293   2.396   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0     -21.293   5.476   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -9.290   0.086   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -9.290  -1.454   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -7.956  -2.224   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -6.623  -1.454   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -6.623   0.086   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -7.956   0.856   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -7.956   2.396   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -5.289   0.856   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -5.289  -2.224   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -7.956  -3.764   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0     -10.624  -2.224   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -11.847  -4.699   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0     -10.624  -3.764   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0     -13.269  -4.107   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0     -11.649  -6.226   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -9.290  -6.074   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -9.290  -7.614   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -7.956  -8.384   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -6.623  -7.614   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -6.623  -6.074   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -7.956  -5.304   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -5.289  -5.304   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -5.289  -8.384   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -7.956  -9.924   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0     -10.624  -8.384   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   20                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   18                                                  
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5                                                  
CONECT    7    6   10                                                       
CONECT    8    5    9   17                                                  
CONECT    9    8   10   37                                                  
CONECT   10    7    9   11                                                  
CONECT   11   10   13   14                                                  
CONECT   12   13   16                                                       
CONECT   13   11   12                                                       
CONECT   14   11   15                                                       
CONECT   15   14   16                                                       
CONECT   16   12   15   19                                                  
CONECT   17    8                                                            
CONECT   18    4                                                            
CONECT   19   16                                                            
CONECT   20    2   26                                                       
CONECT   21   22   26                                                       
CONECT   22   21   23   30                                                  
CONECT   23   22   24   29                                                  
CONECT   24   23   25   28                                                  
CONECT   25   24   26   27                                                  
CONECT   26   20   21   25                                                  
CONECT   27   25                                                            
CONECT   28   24                                                            
CONECT   29   23                                                            
CONECT   30   22                                                            
CONECT   31   32   36                                                       
CONECT   32   31   33   41                                                  
CONECT   33   32   34   40                                                  
CONECT   34   33   35   39                                                  
CONECT   35   34   36   38                                                  
CONECT   36   31   35   37                                                  
CONECT   37    9   36                                                       
CONECT   38   35                                                            
CONECT   39   34                                                            
CONECT   40   33   51                                                       
CONECT   41   32   43                                                       
CONECT   42   43   44   45                                                  
CONECT   43   41   42                                                       
CONECT   44   42                                                            
CONECT   45   42                                                            
CONECT   46   47   51                                                       
CONECT   47   46   48   55                                                  
CONECT   48   47   49   54                                                  
CONECT   49   48   50   53                                                  
CONECT   50   49   51   52                                                  
CONECT   51   40   46   50                                                  
CONECT   52   50                                                            
CONECT   53   49                                                            
CONECT   54   48                                                            
CONECT   55   47                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  120    0
END

COMPND    HMDB0303047
HETATM    1  C1  UNL     1      -7.128  -3.827  -0.079  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.757  -3.513  -0.501  1.00  0.00           C  
HETATM    3  O1  UNL     1      -5.162  -4.295  -1.284  1.00  0.00           O  
HETATM    4  O2  UNL     1      -5.061  -2.391  -0.084  1.00  0.00           O  
HETATM    5  C3  UNL     1      -3.757  -2.143  -0.518  1.00  0.00           C  
HETATM    6  C4  UNL     1      -3.149  -0.871   0.044  1.00  0.00           C  
HETATM    7  O3  UNL     1      -1.874  -0.807  -0.486  1.00  0.00           O  
HETATM    8  C5  UNL     1      -1.187   0.351  -0.388  1.00  0.00           C  
HETATM    9  O4  UNL     1      -0.163   0.361  -1.410  1.00  0.00           O  
HETATM   10  C6  UNL     1       1.179   0.275  -1.076  1.00  0.00           C  
HETATM   11  C7  UNL     1       1.862  -0.901  -1.109  1.00  0.00           C  
HETATM   12  C8  UNL     1       1.318  -2.199  -1.509  1.00  0.00           C  
HETATM   13  C9  UNL     1       2.065  -3.332  -1.183  1.00  0.00           C  
HETATM   14  C10 UNL     1       1.669  -4.594  -1.571  1.00  0.00           C  
HETATM   15  C11 UNL     1       0.514  -4.783  -2.298  1.00  0.00           C  
HETATM   16  O5  UNL     1       0.095  -6.057  -2.700  1.00  0.00           O  
HETATM   17  C12 UNL     1      -0.236  -3.677  -2.629  1.00  0.00           C  
HETATM   18  C13 UNL     1       0.187  -2.412  -2.225  1.00  0.00           C  
HETATM   19  O6  UNL     1       3.136  -0.835  -0.744  1.00  0.00           O  
HETATM   20  C14 UNL     1       3.758   0.242  -0.372  1.00  0.00           C  
HETATM   21  C15 UNL     1       5.108   0.170  -0.013  1.00  0.00           C  
HETATM   22  C16 UNL     1       5.803   1.298   0.387  1.00  0.00           C  
HETATM   23  O7  UNL     1       7.137   1.198   0.736  1.00  0.00           O  
HETATM   24  C17 UNL     1       7.991   2.220   1.146  1.00  0.00           C  
HETATM   25  O8  UNL     1       9.085   2.191   0.241  1.00  0.00           O  
HETATM   26  C18 UNL     1       9.313   0.835  -0.024  1.00  0.00           C  
HETATM   27  C19 UNL     1      10.397   0.727  -1.084  1.00  0.00           C  
HETATM   28  C20 UNL     1       9.800   0.095   1.200  1.00  0.00           C  
HETATM   29  O9  UNL     1       9.758  -1.268   0.913  1.00  0.00           O  
HETATM   30  C21 UNL     1       8.953   0.367   2.415  1.00  0.00           C  
HETATM   31  O10 UNL     1       9.687   0.069   3.569  1.00  0.00           O  
HETATM   32  C22 UNL     1       8.541   1.819   2.504  1.00  0.00           C  
HETATM   33  O11 UNL     1       9.613   2.662   2.777  1.00  0.00           O  
HETATM   34  C23 UNL     1       5.133   2.483   0.422  1.00  0.00           C  
HETATM   35  C24 UNL     1       3.761   2.600   0.065  1.00  0.00           C  
HETATM   36  O12 UNL     1       3.172   3.806   0.126  1.00  0.00           O  
HETATM   37  C25 UNL     1       3.099   1.468  -0.327  1.00  0.00           C  
HETATM   38  C26 UNL     1       1.773   1.467  -0.692  1.00  0.00           C  
HETATM   39  O13 UNL     1       1.111   2.539  -0.677  1.00  0.00           O  
HETATM   40  C27 UNL     1      -2.027   1.583  -0.664  1.00  0.00           C  
HETATM   41  O14 UNL     1      -2.453   2.109   0.562  1.00  0.00           O  
HETATM   42  C28 UNL     1      -3.252   1.050  -1.437  1.00  0.00           C  
HETATM   43  O15 UNL     1      -2.718   0.169  -2.385  1.00  0.00           O  
HETATM   44  C29 UNL     1      -4.016   0.287  -0.360  1.00  0.00           C  
HETATM   45  O16 UNL     1      -5.309   0.003  -0.665  1.00  0.00           O  
HETATM   46  C30 UNL     1      -6.271   0.639   0.120  1.00  0.00           C  
HETATM   47  O17 UNL     1      -7.033  -0.284   0.833  1.00  0.00           O  
HETATM   48  C31 UNL     1      -8.110   0.224   1.497  1.00  0.00           C  
HETATM   49  C32 UNL     1      -8.085  -0.061   2.992  1.00  0.00           C  
HETATM   50  C33 UNL     1      -8.244   1.737   1.347  1.00  0.00           C  
HETATM   51  O18 UNL     1      -9.471   2.104   1.896  1.00  0.00           O  
HETATM   52  C34 UNL     1      -8.295   2.093  -0.123  1.00  0.00           C  
HETATM   53  O19 UNL     1      -8.311   3.460  -0.234  1.00  0.00           O  
HETATM   54  C35 UNL     1      -7.115   1.484  -0.804  1.00  0.00           C  
HETATM   55  O20 UNL     1      -6.307   2.552  -1.237  1.00  0.00           O  
HETATM   56  H1  UNL     1      -7.751  -2.919  -0.234  1.00  0.00           H  
HETATM   57  H2  UNL     1      -7.097  -4.085   1.014  1.00  0.00           H  
HETATM   58  H3  UNL     1      -7.501  -4.688  -0.645  1.00  0.00           H  
HETATM   59  H4  UNL     1      -3.754  -2.142  -1.631  1.00  0.00           H  
HETATM   60  H5  UNL     1      -3.115  -3.036  -0.248  1.00  0.00           H  
HETATM   61  H6  UNL     1      -3.072  -1.000   1.141  1.00  0.00           H  
HETATM   62  H7  UNL     1      -0.646   0.470   0.583  1.00  0.00           H  
HETATM   63  H8  UNL     1       2.992  -3.250  -0.608  1.00  0.00           H  
HETATM   64  H9  UNL     1       2.264  -5.451  -1.307  1.00  0.00           H  
HETATM   65  H10 UNL     1       0.368  -6.474  -3.578  1.00  0.00           H  
HETATM   66  H11 UNL     1      -1.156  -3.773  -3.201  1.00  0.00           H  
HETATM   67  H12 UNL     1      -0.422  -1.590  -2.537  1.00  0.00           H  
HETATM   68  H13 UNL     1       5.614  -0.800  -0.055  1.00  0.00           H  
HETATM   69  H14 UNL     1       7.525   3.199   1.155  1.00  0.00           H  
HETATM   70  H15 UNL     1       8.405   0.352  -0.441  1.00  0.00           H  
HETATM   71  H16 UNL     1      11.296   1.282  -0.781  1.00  0.00           H  
HETATM   72  H17 UNL     1       9.947   1.091  -2.030  1.00  0.00           H  
HETATM   73  H18 UNL     1      10.631  -0.366  -1.191  1.00  0.00           H  
HETATM   74  H19 UNL     1      10.846   0.405   1.414  1.00  0.00           H  
HETATM   75  H20 UNL     1       8.957  -1.396   0.322  1.00  0.00           H  
HETATM   76  H21 UNL     1       7.999  -0.223   2.380  1.00  0.00           H  
HETATM   77  H22 UNL     1       9.077  -0.316   4.237  1.00  0.00           H  
HETATM   78  H23 UNL     1       7.709   1.930   3.225  1.00  0.00           H  
HETATM   79  H24 UNL     1       9.496   3.108   3.668  1.00  0.00           H  
HETATM   80  H25 UNL     1       5.612   3.385   0.721  1.00  0.00           H  
HETATM   81  H26 UNL     1       2.293   4.129  -0.056  1.00  0.00           H  
HETATM   82  H27 UNL     1      -1.501   2.291  -1.295  1.00  0.00           H  
HETATM   83  H28 UNL     1      -1.703   2.054   1.185  1.00  0.00           H  
HETATM   84  H29 UNL     1      -3.770   1.899  -1.856  1.00  0.00           H  
HETATM   85  H30 UNL     1      -3.352  -0.141  -3.048  1.00  0.00           H  
HETATM   86  H31 UNL     1      -4.037   1.002   0.515  1.00  0.00           H  
HETATM   87  H32 UNL     1      -5.827   1.309   0.879  1.00  0.00           H  
HETATM   88  H33 UNL     1      -9.059  -0.241   1.084  1.00  0.00           H  
HETATM   89  H34 UNL     1      -8.936   0.531   3.416  1.00  0.00           H  
HETATM   90  H35 UNL     1      -8.232  -1.144   3.195  1.00  0.00           H  
HETATM   91  H36 UNL     1      -7.142   0.330   3.406  1.00  0.00           H  
HETATM   92  H37 UNL     1      -7.388   2.225   1.804  1.00  0.00           H  
HETATM   93  H38 UNL     1     -10.016   2.654   1.268  1.00  0.00           H  
HETATM   94  H39 UNL     1      -9.212   1.695  -0.608  1.00  0.00           H  
HETATM   95  H40 UNL     1      -7.391   3.818  -0.268  1.00  0.00           H  
HETATM   96  H41 UNL     1      -7.410   0.898  -1.704  1.00  0.00           H  
HETATM   97  H42 UNL     1      -6.073   2.492  -2.193  1.00  0.00           H  
CONECT    1    2   56   57   58
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   59   60
CONECT    6    7   44   61
CONECT    7    8
CONECT    8    9   40   62
CONECT    9   10
CONECT   10   11   11   38
CONECT   11   12   19
CONECT   12   13   13   18
CONECT   13   14   63
CONECT   14   15   15   64
CONECT   15   16   17
CONECT   16   65
CONECT   17   18   18   66
CONECT   18   67
CONECT   19   20
CONECT   20   21   21   37
CONECT   21   22   68
CONECT   22   23   34   34
CONECT   23   24
CONECT   24   25   32   69
CONECT   25   26
CONECT   26   27   28   70
CONECT   27   71   72   73
CONECT   28   29   30   74
CONECT   29   75
CONECT   30   31   32   76
CONECT   31   77
CONECT   32   33   78
CONECT   33   79
CONECT   34   35   80
CONECT   35   36   37   37
CONECT   36   81
CONECT   37   38
CONECT   38   39   39
CONECT   40   41   42   82
CONECT   41   83
CONECT   42   43   44   84
CONECT   43   85
CONECT   44   45   86
CONECT   45   46
CONECT   46   47   54   87
CONECT   47   48
CONECT   48   49   50   88
CONECT   49   89   90   91
CONECT   50   51   52   92
CONECT   51   93
CONECT   52   53   54   94
CONECT   53   95
CONECT   54   55   96
CONECT   55   97
END

HMDB0303047
     RDKit          3D
Kaempferol 3-rhamnosyl-(6''-acetyl)galactoside 7-rhamnoside
 97102  0  0  0  0  0  0  0  0999 V2000
   -7.1279   -3.8270   -0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7566   -3.5134   -0.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1621   -4.2953   -1.2842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0605   -2.3912   -0.0842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7565   -2.1435   -0.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1487   -0.8709    0.0444 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8742   -0.8073   -0.4858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1868    0.3509   -0.3880 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1629    0.3611   -1.4097 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1791    0.2750   -1.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8622   -0.9011   -1.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3177   -2.1988   -1.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0650   -3.3321   -1.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6695   -4.5937   -1.5708 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5145   -4.7833   -2.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0946   -6.0568   -2.6999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2362   -3.6766   -2.6287 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1872   -2.4124   -2.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1360   -0.8346   -0.7440 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7580    0.2417   -0.3720 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1079    0.1700   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8030    1.2980    0.3868 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1375    1.1979    0.7358 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9912    2.2196    1.1460 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0848    2.1910    0.2410 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3132    0.8345   -0.0237 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3966    0.7267   -1.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8004    0.0946    1.2000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7579   -1.2679    0.9126 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9533    0.3666    2.4153 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6868    0.0686    3.5688 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5412    1.8191    2.5042 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6132    2.6622    2.7769 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1335    2.4833    0.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7608    2.5996    0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1724    3.8057    0.1259 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0988    1.4681   -0.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7731    1.4673   -0.6920 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1112    2.5390   -0.6766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0267    1.5834   -0.6639 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4531    2.1090    0.5622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2523    1.0503   -1.4367 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7183    0.1689   -2.3846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0163    0.2869   -0.3603 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3087    0.0026   -0.6648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2710    0.6388    0.1204 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0328   -0.2841    0.8326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1101    0.2243    1.4970 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0846   -0.0615    2.9920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2440    1.7371    1.3469 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.4708    2.1043    1.8956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2946    2.0929   -0.1232 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.3107    3.4602   -0.2341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1148    1.4842   -0.8041 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3066    2.5518   -1.2372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7511   -2.9195   -0.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0965   -4.0851    1.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5015   -4.6876   -0.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7538   -2.1417   -1.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1149   -3.0355   -0.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0716   -1.0002    1.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6465    0.4703    0.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9924   -3.2497   -0.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2638   -5.4515   -1.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3685   -6.4741   -3.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1562   -3.7734   -3.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4223   -1.5898   -2.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6135   -0.7996   -0.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5248    3.1991    1.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4049    0.3524   -0.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2963    1.2824   -0.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9468    1.0906   -2.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6307   -0.3657   -1.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8458    0.4050    1.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9575   -1.3963    0.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9985   -0.2232    2.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0770   -0.3164    4.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7090    1.9302    3.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4962    3.1082    3.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6119    3.3850    0.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2931    4.1291   -0.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5010    2.2906   -1.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7033    2.0541    1.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7704    1.8991   -1.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3516   -0.1405   -3.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0367    1.0021    0.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8270    1.3091    0.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0587   -0.2405    1.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9364    0.5308    3.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2317   -1.1436    3.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1416    0.3304    3.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3878    2.2251    1.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0165    2.6541    1.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2119    1.6951   -0.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3907    3.8178   -0.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4104    0.8975   -1.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0733    2.4918   -2.1931 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
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 22 34  2  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
 37 38  1  0
 38 39  2  0
  8 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 52 54  1  0
 54 55  1  0
 44  6  1  0
 54 46  1  0
 38 10  1  0
 18 12  1  0
 37 20  1  0
 32 24  1  0
  1 56  1  0
  1 57  1  0
  1 58  1  0
  5 59  1  0
  5 60  1  0
  6 61  1  1
  8 62  1  1
 13 63  1  0
 14 64  1  0
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 21 68  1  0
 24 69  1  1
 26 70  1  6
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 27 73  1  0
 28 74  1  1
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 32 78  1  1
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 44 86  1  1
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 48 88  1  6
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 50 92  1  1
 51 93  1  0
 52 94  1  6
 53 95  1  0
 54 96  1  6
 55 97  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
[(2R,3R,4R,5R,6S)-4,5-Dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-3-yl]oxy}-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]methyl acetic acid	Generator

Chemical Formula

C₃₅H₄₂O₂₀

Average Molecular Weight

782.696

Monoisotopic Molecular Weight

782.226943784

IUPAC Name

Traditional Name

[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}chromen-3-yl]oxy}-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]methyl acetate

CAS Registry Number

Not Available

SMILES

C[C@@H]1O[C@@H](O[C@H]2[C@@H](COC(C)=O)O[C@@H](OC3=C(OC4=C(C(O)=CC(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)=C4)C3=O)C3=CC=C(O)C=C3)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C35H42O20/c1-11-21(39)24(42)27(45)33(49-11)51-16-8-17(38)20-18(9-16)52-30(14-4-6-15(37)7-5-14)32(23(20)41)55-35-29(47)26(44)31(19(53-35)10-48-13(3)36)54-34-28(46)25(43)22(40)12(2)50-34/h4-9,11-12,19,21-22,24-29,31,33-35,37-40,42-47H,10H2,1-3H3/t11-,12-,19+,21-,22-,24+,25+,26+,27+,28+,29+,31-,33-,34-,35-/m0/s1

InChI Key

IFTOSMFHWXENQT-SYMHMSKTSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glycosides

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Broad bean (FooDB: FOOD00197)

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	0.27	ALOGPS
logP	-1.3	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	8.1	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	310.28 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	177.92 m³·mol⁻¹	ChemAxon
Polarizability	75.35 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]+	258.146	32859911
AllCCS	[M+H-H2O]+	257.986	32859911
AllCCS	[M+Na]+	258.268	32859911
AllCCS	[M+NH4]+	258.247	32859911
AllCCS	[M-H]-	253.514	32859911
AllCCS	[M+Na-2H]-	257.751	32859911
AllCCS	[M+HCOO]-	262.481	32859911
DeepCCS	[M+H]+	259.803	30932474
DeepCCS	[M-H]-	258.15	30932474
DeepCCS	[M-2H]-	292.185	30932474
DeepCCS	[M+Na]+	265.96	30932474

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-rhamnosyl-(6''-acetyl)galactoside 7-rhamnoside 10V, Positive-QTOF	splash10-015i-1030819600-a633dcd69372a6944d7d	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-rhamnosyl-(6''-acetyl)galactoside 7-rhamnoside 20V, Positive-QTOF	splash10-000i-0170923000-663757de6e9c424006db	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-rhamnosyl-(6''-acetyl)galactoside 7-rhamnoside 40V, Positive-QTOF	splash10-000i-1190701100-f565ad06f8c9b1413d27	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-rhamnosyl-(6''-acetyl)galactoside 7-rhamnoside 10V, Negative-QTOF	splash10-0a5c-9012216500-a4595a220c063c806565	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-rhamnosyl-(6''-acetyl)galactoside 7-rhamnoside 20V, Negative-QTOF	splash10-0a4i-9111513200-62c1c38802a0af5d582c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-rhamnosyl-(6''-acetyl)galactoside 7-rhamnoside 40V, Negative-QTOF	splash10-0540-9372511000-bd2ccb917dd99c16adcd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-rhamnosyl-(6''-acetyl)galactoside 7-rhamnoside 10V, Positive-QTOF	splash10-001i-0000000900-065ceb643312f20b4bf6	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-rhamnosyl-(6''-acetyl)galactoside 7-rhamnoside 20V, Positive-QTOF	splash10-001i-0000000900-dd1acb1b5785fa0be161	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-rhamnosyl-(6''-acetyl)galactoside 7-rhamnoside 40V, Positive-QTOF	splash10-000t-2090001500-1e9d671cedd3d22b1829	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-rhamnosyl-(6''-acetyl)galactoside 7-rhamnoside 10V, Negative-QTOF	splash10-001i-0000000900-95e2a6db2fdbc34cdd42	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-rhamnosyl-(6''-acetyl)galactoside 7-rhamnoside 20V, Negative-QTOF	splash10-001i-0030000900-b90f01cb4b083a1b94e3	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-rhamnosyl-(6''-acetyl)galactoside 7-rhamnoside 40V, Negative-QTOF	splash10-0fsm-4391000300-f8a1ef8d1f9daeee1e22	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

FDB007491

KNApSAcK ID

Not Available

Chemspider ID

59696434

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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-rhamnosyl-(6''-acetyl)galactoside 7-rhamnoside (HMDB0303047)

MOL for HMDB0303047 (Kaempferol 3-rhamnosyl-(6''-acetyl)galactoside 7-rhamnoside)

3D MOL for HMDB0303047 (Kaempferol 3-rhamnosyl-(6''-acetyl)galactoside 7-rhamnoside)

3D SDF for HMDB0303047 (Kaempferol 3-rhamnosyl-(6''-acetyl)galactoside 7-rhamnoside)

3D-SDF for HMDB0303047 (Kaempferol 3-rhamnosyl-(6''-acetyl)galactoside 7-rhamnoside)

PDB for HMDB0303047 (Kaempferol 3-rhamnosyl-(6''-acetyl)galactoside 7-rhamnoside)

3D PDB for HMDB0303047 (Kaempferol 3-rhamnosyl-(6''-acetyl)galactoside 7-rhamnoside)

SMILES for HMDB0303047 (Kaempferol 3-rhamnosyl-(6''-acetyl)galactoside 7-rhamnoside)

INCHI for HMDB0303047 (Kaempferol 3-rhamnosyl-(6''-acetyl)galactoside 7-rhamnoside)

Structure for HMDB0303047 (Kaempferol 3-rhamnosyl-(6''-acetyl)galactoside 7-rhamnoside)

3D Structure for HMDB0303047 (Kaempferol 3-rhamnosyl-(6''-acetyl)galactoside 7-rhamnoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra