NP-MRD: Showing NP-Card for Kaempferol 3-O-(2''-rhamnosyl-galactoside) 7-O-rhamnoside (NP0045268)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-03-17 19:16:57 UTC

Updated at

2022-03-17 19:16:57 UTC

NP-MRD ID

NP0045268

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Kaempferol 3-O-(2''-rhamnosyl-galactoside) 7-O-rhamnoside

Description

Kaempferol 3-O-(2''-rhamnosyl-galactoside) 7-O-rhamnoside is found in Lobularia maritima and Sedum telephium .

Structure

MOL 3D MOL SDF PDB SMILES InChI

  Mrv0541 02241223302D          

 52 57  0  0  0  0            999 V2000
   -6.2609    1.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9754    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9754    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2609    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5465    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5465    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8320    1.7606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8320    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1175    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1175    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4031    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6886    2.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4031    2.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6886    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9741    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9741    2.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8320   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4031    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6899    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2609   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2597    2.9981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1176   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1176   -1.9520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4031   -2.3645    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6886   -1.9520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6886   -1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4031   -0.7145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9741   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9741   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4031   -3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8320   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8320   -3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1188    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8333    1.3480    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.8333    0.5230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.1188    0.1105    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4044    0.5230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4044    1.3480    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6899    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1188   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5478    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5478    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5452   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1693   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1693    0.5230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5452    0.9355    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2596    0.5230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2596   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9741    0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5452    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  6  2  0  0  0  0
  7  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  7 10  1  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
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 12 16  2  0  0  0  0
  8 17  2  0  0  0  0
  9 18  1  0  0  0  0
  2 19  1  0  0  0  0
  4 20  1  0  0  0  0
 16 21  1  0  0  0  0
 27 18  1  1  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
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 26 28  1  6  0  0  0
 25 29  1  1  0  0  0
 24 30  1  1  0  0  0
 23 31  1  1  0  0  0
 31 32  1  0  0  0  0
 38 19  1  1  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  0  0  0  0
 37 38  1  0  0  0  0
 33 38  1  0  0  0  0
 37 39  1  6  0  0  0
 36 40  1  6  0  0  0
 35 41  1  1  0  0  0
 34 42  1  6  0  0  0
 48 28  1  1  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 43 48  1  0  0  0  0
 47 49  1  6  0  0  0
 46 50  1  6  0  0  0
 45 51  1  1  0  0  0
 44 52  1  6  0  0  0
M  END

     RDKit          3D

 92 97  0  0  0  0  0  0  0  0999 V2000
    8.7535   -2.1094    0.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0053   -0.8124    0.6184 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2530   -0.5084   -0.4838 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4755    0.6468   -0.3380 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5600    0.4100    0.6939 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1977    0.3238    0.6057 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5173    0.0986    1.8064 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1505   -0.0066    1.8469 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4316   -0.2303    3.0211 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4468    0.1152    0.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0749    0.0132    0.6565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4906   -0.1857    1.7387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5765    0.1416   -0.5696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9637    0.0138   -0.5530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6001   -1.2432   -0.5300 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8327   -1.7814   -1.7794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4421   -3.0163   -1.7500 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7418   -2.9498   -2.5058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4169   -4.1570   -2.5217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5487   -3.6288   -0.3995 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3690   -4.7758   -0.4151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0363   -2.7460    0.6968 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3831   -3.0112    0.9271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7851   -1.2950    0.3689 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4847   -0.6358    1.5483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3528    0.4087    1.8392 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5992    1.5815    1.8455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3622    2.7285    1.9733 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7121    3.3599    0.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6179    2.4655    2.8111 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9702    3.6344    3.5091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1833    1.4552    3.8649 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0379    1.4081    4.9508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9835    0.1239    3.1825 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1695   -0.5964    3.0561 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0864    0.3654   -1.7410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5065    0.5223   -3.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8202    0.7049   -3.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3210    0.8221   -4.6550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4498    0.7525   -5.7157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9501    0.8701   -7.0210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1102    0.5692   -5.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3462    0.4574   -4.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4183    0.4484   -1.6375 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0846    0.3363   -0.5310 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.4426   -0.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3368    1.8570    0.0006 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2114    2.1533   -1.0357 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1626    1.5628    1.2216 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0574    2.6326    1.3911 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9743    0.3086    0.9492 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7494   -0.0196    2.0465 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3813   -1.9097   -0.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4278   -2.3887    1.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0072   -2.9082    0.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3675   -0.9729    1.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9057    0.8468   -1.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0659   -0.0003    2.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9429   -0.3223    3.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8167   -1.9406   -0.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7733   -3.7003   -2.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5530   -2.6665   -3.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4124   -2.1592   -2.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7051   -4.4024   -3.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5343   -4.0183   -0.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9053   -5.5932   -0.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5110   -2.9740    1.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5451   -3.4499    1.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6902   -0.8164   -0.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1503    0.5548    1.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7353    3.4613    2.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9679    3.0669   -0.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7152    3.0993    0.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6729    4.4692    0.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4459    2.0601    2.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5523    4.4031    3.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1581    1.7980    4.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7563    2.1033    4.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3175   -0.4704    3.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6796   -0.6187    3.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5277    0.7843   -2.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3639    0.9646   -4.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9978    1.8179   -7.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5458    0.5194   -6.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4231    0.3105   -4.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9594    0.6149   -1.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6730    2.7359    0.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7556    2.5649   -1.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5739    1.4131    2.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1993    3.1347    0.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5964    0.5393    0.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7032    0.0250    1.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
 29 28  1  0
 28 27  1  0
 27 26  1  0
 26 25  1  0
 25 24  1  0
 24 22  1  0
 22 23  1  0
 22 20  1  0
 20 21  1  0
 20 17  1  0
 17 18  1  0
 18 19  1  0
 17 16  1  0
 16 15  1  0
 15 14  1  0
 14 13  1  0
 13 36  2  0
 36 44  1  0
 44 45  1  0
 45 46  2  0
 46  6  1  0
  6  5  1  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  1  0
  2 51  1  0
 51 52  1  0
 51 49  1  0
 49 50  1  0
 49 47  1  0
 47 48  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 40 42  1  0
 42 43  2  0
 26 34  1  0
 34 35  1  0
 34 32  1  0
 32 33  1  0
 32 30  1  0
 30 31  1  0
 30 28  1  0
 15 24  1  0
 11 13  1  0
 43 37  1  0
 10 45  1  0
 47  4  1  0
 29 72  1  0
 29 73  1  0
 29 74  1  0
 28 71  1  1
 26 70  1  6
 24 69  1  6
 22 67  1  1
 23 68  1  0
 20 65  1  1
 21 66  1  0
 17 61  1  6
 18 62  1  0
 18 63  1  0
 19 64  1  0
 15 60  1  1
 46 86  1  0
  4 57  1  6
  2 56  1  1
  1 53  1  0
  1 54  1  0
  1 55  1  0
 51 91  1  6
 52 92  1  0
 49 89  1  1
 50 90  1  0
 47 87  1  1
 48 88  1  0
  7 58  1  0
  9 59  1  0
 38 81  1  0
 39 82  1  0
 41 83  1  0
 42 84  1  0
 43 85  1  0
 34 79  1  1
 35 80  1  0
 32 77  1  1
 33 78  1  0
 30 75  1  6
 31 76  1  0
M  END

  Mrv0541 02241223302D          

 52 57  0  0  0  0            999 V2000
   -6.2609    1.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9754    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9754    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2609    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5465    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5465    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8320    1.7606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8320    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1175    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1175    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4031    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6886    2.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4031    2.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6886    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9741    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9741    2.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8320   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4031    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6899    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2609   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2597    2.9981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1176   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1176   -1.9520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4031   -2.3645    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6886   -1.9520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6886   -1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4031   -0.7145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9741   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9741   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4031   -3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8320   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8320   -3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1188    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8333    1.3480    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.8333    0.5230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.1188    0.1105    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4044    0.5230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4044    1.3480    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6899    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1188   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5478    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5478    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5452   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1693   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1693    0.5230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5452    0.9355    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2596    0.5230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2596   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9741    0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5452    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  6  2  0  0  0  0
  7  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  7 10  1  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
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 12 16  2  0  0  0  0
  8 17  2  0  0  0  0
  9 18  1  0  0  0  0
  2 19  1  0  0  0  0
  4 20  1  0  0  0  0
 16 21  1  0  0  0  0
 27 18  1  1  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
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 26 28  1  6  0  0  0
 25 29  1  1  0  0  0
 24 30  1  1  0  0  0
 23 31  1  1  0  0  0
 31 32  1  0  0  0  0
 38 19  1  1  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  0  0  0  0
 37 38  1  0  0  0  0
 33 38  1  0  0  0  0
 37 39  1  6  0  0  0
 36 40  1  6  0  0  0
 35 41  1  1  0  0  0
 34 42  1  6  0  0  0
 48 28  1  1  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 43 48  1  0  0  0  0
 47 49  1  6  0  0  0
 46 50  1  6  0  0  0
 45 51  1  1  0  0  0
 44 52  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0045268

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2OC2=C(OC3=CC(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C33H40O19/c1-10-19(37)23(41)26(44)31(46-10)48-14-7-15(36)18-16(8-14)49-28(12-3-5-13(35)6-4-12)29(22(18)40)51-33-30(25(43)21(39)17(9-34)50-33)52-32-27(45)24(42)20(38)11(2)47-32/h3-8,10-11,17,19-21,23-27,30-39,41-45H,9H2,1-2H3/t10-,11-,17+,19-,20-,21-,23+,24+,25-,26+,27+,30+,31-,32-,33-/m0/s1

> <INCHI_KEY>
DDELFAUOHDSZJL-KINVIYQBSA-N

> <FORMULA>
C33H40O19

> <MOLECULAR_WEIGHT>
740.6593

> <EXACT_MASS>
740.216379098

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
71.72909100579422

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.26

> <JCHEM_LOGP>
-1.7863537799999984

> <ALOGPS_LOGS>
-2.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.738007831006911

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.102011257743875

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648692248957399

> <JCHEM_POLAR_SURFACE_AREA>
304.21

> <JCHEM_REFRACTIVITY>
168.7649

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.09e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

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     -11.687   3.286   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -13.021   2.516   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -13.021   0.976   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -11.687   0.206   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -10.353   0.976   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -10.353   2.516   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -9.020   3.286   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -9.020   0.206   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -7.686   0.976   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -7.686   2.516   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.352   3.286   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.019   5.596   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.352   4.826   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.019   2.516   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.685   3.286   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.685   4.826   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -9.020  -1.334   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -6.352   0.206   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0     -14.354   3.286   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0     -11.687  -1.334   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -2.351   5.596   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -7.686  -2.104   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -7.686  -3.644   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.352  -4.414   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.019  -3.644   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.019  -2.104   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.352  -1.334   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -3.685  -1.334   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -3.685  -4.414   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -6.352  -5.954   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -9.020  -4.414   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -9.020  -5.954   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0     -17.022   3.286   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0     -18.355   2.516   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -18.355   0.976   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -17.022   0.206   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -15.688   0.976   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -15.688   2.516   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0     -14.354   0.206   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0     -17.022  -1.334   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0     -19.689   0.206   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0     -19.689   3.286   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -1.018  -1.334   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       0.316  -0.564   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.316   0.976   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -1.018   1.746   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -2.351   0.976   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -2.351  -0.564   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -3.685   1.746   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -1.018   3.286   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       1.650   1.746   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       1.650  -1.334   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   19                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   20                                                  
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5                                                  
CONECT    7    6   10                                                       
CONECT    8    5    9   17                                                  
CONECT    9    8   10   18                                                  
CONECT   10    9    7   11                                                  
CONECT   11   10   13   14                                                  
CONECT   12   13   16                                                       
CONECT   13   11   12                                                       
CONECT   14   11   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   12   21                                                  
CONECT   17    8                                                            
CONECT   18    9   27                                                       
CONECT   19    2   38                                                       
CONECT   20    4                                                            
CONECT   21   16                                                            
CONECT   22   23   27                                                       
CONECT   23   22   24   31                                                  
CONECT   24   23   25   30                                                  
CONECT   25   24   26   29                                                  
CONECT   26   25   27   28                                                  
CONECT   27   18   26   22                                                  
CONECT   28   26   48                                                       
CONECT   29   25                                                            
CONECT   30   24                                                            
CONECT   31   23   32                                                       
CONECT   32   31                                                            
CONECT   33   34   38                                                       
CONECT   34   33   35   42                                                  
CONECT   35   34   36   41                                                  
CONECT   36   35   37   40                                                  
CONECT   37   36   38   39                                                  
CONECT   38   19   37   33                                                  
CONECT   39   37                                                            
CONECT   40   36                                                            
CONECT   41   35                                                            
CONECT   42   34                                                            
CONECT   43   44   48                                                       
CONECT   44   43   45   52                                                  
CONECT   45   44   46   51                                                  
CONECT   46   45   47   50                                                  
CONECT   47   46   48   49                                                  
CONECT   48   28   47   43                                                  
CONECT   49   47                                                            
CONECT   50   46                                                            
CONECT   51   45                                                            
CONECT   52   44                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  114    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₄₀O₁₉

Average Mass

740.6593 Da

Monoisotopic Mass

740.21638 Da

IUPAC Name

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

Traditional Name

CAS Registry Number

520-18-3

SMILES

C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2OC2=C(OC3=CC(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C33H40O19/c1-10-19(37)23(41)26(44)31(46-10)48-14-7-15(36)18-16(8-14)49-28(12-3-5-13(35)6-4-12)29(22(18)40)51-33-30(25(43)21(39)17(9-34)50-33)52-32-27(45)24(42)20(38)11(2)47-32/h3-8,10-11,17,19-21,23-27,30-39,41-45H,9H2,1-2H3/t10-,11-,17+,19-,20-,21-,23+,24+,25-,26+,27+,30+,31-,32-,33-/m0/s1

InChI Key

DDELFAUOHDSZJL-KINVIYQBSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Lobularia maritima	LOTUS Database	35616633
Sedum telephium	Plant	KNApSAcK
Vicia faba	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases

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
Monocyclic benzene moiety
Oxane
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Polyol
Primary alcohol
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Alcohol
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

beta-D-galactoside (CHEBI:68880 )
dihydroxyflavone (CHEBI:68880 )
glycosyloxyflavone (CHEBI:68880 )
alpha-L-rhamnoside (CHEBI:68880 )

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-0.26	ALOGPS
logP	-1.8	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	8.1	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	304.21 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	168.76 m³·mol⁻¹	ChemAxon
Polarizability	71.73 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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB000210

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

57397583

PDB ID

Not Available

ChEBI ID

68880

Good Scents ID

Not Available

References

General References

Showing NP-Card for Kaempferol 3-O-(2''-rhamnosyl-galactoside) 7-O-rhamnoside (NP0045268)

MOL for NP0045268 (Kaempferol 3-O-(2''-rhamnosyl-galactoside) 7-O-rhamnoside)

3D MOL for NP0045268 (Kaempferol 3-O-(2''-rhamnosyl-galactoside) 7-O-rhamnoside)

3D SDF for NP0045268 (Kaempferol 3-O-(2''-rhamnosyl-galactoside) 7-O-rhamnoside)

3D-SDF for NP0045268 (Kaempferol 3-O-(2''-rhamnosyl-galactoside) 7-O-rhamnoside)

PDB for NP0045268 (Kaempferol 3-O-(2''-rhamnosyl-galactoside) 7-O-rhamnoside)

3D PDB for NP0045268 (Kaempferol 3-O-(2''-rhamnosyl-galactoside) 7-O-rhamnoside)

SMILES for NP0045268 (Kaempferol 3-O-(2''-rhamnosyl-galactoside) 7-O-rhamnoside)

INCHI for NP0045268 (Kaempferol 3-O-(2''-rhamnosyl-galactoside) 7-O-rhamnoside)

Structure for NP0045268 (Kaempferol 3-O-(2''-rhamnosyl-galactoside) 7-O-rhamnoside)

3D Structure for NP0045268 (Kaempferol 3-O-(2''-rhamnosyl-galactoside) 7-O-rhamnoside)