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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 03:28:58 UTC

Update Date

2021-09-24 03:28:58 UTC

HMDB ID

HMDB0303640

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Malvidin 3-rhamnoside 5-glucoside

Description

Malvidin 3-rhamnoside 5-glucoside is a member of the class of compounds known as anthocyanidin-5-o-glycosides. Anthocyanidin-5-o-glycosides are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C5-position. Malvidin 3-rhamnoside 5-glucoside is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Malvidin 3-rhamnoside 5-glucoside can be found in common pea, which makes malvidin 3-rhamnoside 5-glucoside a potential biomarker for the consumption of this food product.

Structure

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


  Mrv0541 02241209042D          

 45 49  0  0  0  0            999 V2000
   -1.0716    2.8872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7866    2.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5002    2.8872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152    2.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9287    2.8872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6437    1.6498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9287    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152    1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5002    1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7866    1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7866    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7866   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3567   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3567    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568   -1.2374    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -2.5002    3.7122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5002   -1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    1.6498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    2.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568    2.8872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5002    1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5002    2.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    2.8872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5002   -3.2998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152   -3.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867    2.8872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867    3.7122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9288   -2.4748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152   -2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5002   -2.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867   -2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5002   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9288   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6437   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3 22  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 23  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 20 21  2  0  0  0  0
 20 41  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 30  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 35  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 35  1  0  0  0  0
 33 34  1  0  0  0  0
 33 39  1  0  0  0  0
 35 36  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 43  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  CHG  1  21   1
M  END

HMDB0303640
     RDKit          3D
Malvidin 3-rhamnoside 5-glucoside
 80 84  0  0  0  0  0  0  0  0999 V2000
   -2.5389   -6.8922    1.8516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6540   -6.0986    1.8057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7922   -4.7557    1.5321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6661   -4.0203    1.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7063   -2.6637    0.9575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4442   -2.0009    0.6538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3693   -2.7996    0.5801 O   0  0  0  0  0  3  0  0  0  0  0  0
    0.8401   -2.4567    0.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8698   -3.3932    0.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1595   -3.0562    0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1938   -4.0088   -0.0310 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4321   -1.6995   -0.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4642   -0.7404   -0.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6461    0.5816   -0.4332 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8550    1.2357   -0.6170 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9609    0.5573   -0.0859 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1351    1.2292   -0.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2486    1.9563    1.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4489    2.6588    1.3500 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2087    2.2945   -1.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5695    2.5436   -1.3835 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5179    1.8317   -2.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6979    2.7952   -3.3595 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0534    1.6036   -2.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5697    0.6335   -2.9270 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1423   -1.1340    0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1215   -0.2543    0.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2291   -0.6812    0.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1167    0.2885    0.4627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9871    1.2384    0.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5744    1.5663   -0.7512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9290    2.5559   -1.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3726    2.6807   -2.8675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1541    3.9210   -0.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9740    4.6333   -0.9133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3934    3.6798    0.7148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7527    3.4239    0.8733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5187    2.5336    1.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2268    2.8558    0.8036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9549   -2.1141    0.9653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1190   -2.8339    1.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3535   -2.2370    1.2487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5022   -0.8463    0.9674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0359   -4.1772    1.5354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1946   -4.9049    1.8181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4914   -7.6729    1.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6276   -7.5223    2.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6051   -6.3490    1.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7172   -4.5184    1.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5838   -4.4180    0.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1117   -3.6963   -0.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4396   -1.4787   -0.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7998    2.1657    0.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0289    0.5547   -0.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0693    1.2819    2.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4039    2.7018    1.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1206    2.1045    1.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7095    3.2093   -0.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8054    3.3606   -0.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9272    0.8557   -2.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6531    2.6931   -3.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5164    2.5425   -2.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2978    0.0005   -3.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2928    0.7883   -0.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9274    0.9903    1.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8456    2.3410   -1.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4868    3.7481   -3.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6671    2.2209   -3.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3807    2.2277   -3.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9591    4.4676   -1.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9648    5.2559   -1.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1776    4.6312    1.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9372    2.7410    1.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6393    2.4308    2.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0737    3.8038    1.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0742   -1.0933    0.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9644   -0.5502    0.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5615   -0.5617    0.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1184   -0.2399    1.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1158   -4.5457    1.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 13 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
  5 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 41 44  2  0
 44 45  1  0
 44  3  1  0
 28  6  1  0
 38 30  1  0
 26  8  1  0
 24 15  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  4 49  1  0
  9 50  1  0
 11 51  1  0
 12 52  1  0
 15 53  1  0
 17 54  1  0
 18 55  1  0
 18 56  1  0
 19 57  1  0
 20 58  1  0
 21 59  1  0
 22 60  1  0
 23 61  1  0
 24 62  1  0
 25 63  1  0
 27 64  1  0
 30 65  1  0
 32 66  1  0
 33 67  1  0
 33 68  1  0
 33 69  1  0
 34 70  1  0
 35 71  1  0
 36 72  1  0
 37 73  1  0
 38 74  1  0
 39 75  1  0
 40 76  1  0
 43 77  1  0
 43 78  1  0
 43 79  1  0
 45 80  1  0
M  CHG  1   7   1
M  END


  Mrv0541 02241209042D          

 45 49  0  0  0  0            999 V2000
   -1.0716    2.8872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7866    2.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5002    2.8872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152    2.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9287    2.8872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6437    1.6498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9287    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152    1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5002    1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7866    1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7866    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7866   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3567   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3567    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568   -1.2374    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -2.5002    3.7122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5002   -1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    1.6498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    2.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568    2.8872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5002    1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5002    2.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    2.8872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5002   -3.2998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152   -3.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867    2.8872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867    3.7122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9288   -2.4748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152   -2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5002   -2.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867   -2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5002   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9288   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6437   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3 22  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 23  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 20 21  2  0  0  0  0
 20 41  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 30  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 35  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 35  1  0  0  0  0
 33 34  1  0  0  0  0
 33 39  1  0  0  0  0
 35 36  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 43  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  CHG  1  21   1
M  END
> <DATABASE_ID>
HMDB0303640

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(=CC(OC)=C1O)C1=[O+]C2=C(C=C1OC1OC(C)C(O)C(O)C1O)C(OC1OC(CO)C(O)C(O)C1O)=CC(O)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C29H34O16/c1-10-20(32)23(35)25(37)28(41-10)44-18-8-13-14(42-27(18)11-4-16(39-2)21(33)17(5-11)40-3)6-12(31)7-15(13)43-29-26(38)24(36)22(34)19(9-30)45-29/h4-8,10,19-20,22-26,28-30,32,34-38H,9H2,1-3H3,(H-,31,33)/p+1

> <INCHI_KEY>
GNUHZLJAPZCZJW-UHFFFAOYSA-O

> <FORMULA>
C29H35O16

> <MOLECULAR_WEIGHT>
639.5786

> <EXACT_MASS>
639.192510072

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
62.62092409468673

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-1λ⁴-chromen-1-ylium

> <ALOGPS_LOGP>
0.65

> <JCHEM_LOGP>
-1.4117000000000002

> <ALOGPS_LOGS>
-3.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.8754971886338145

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.642100085525558

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6122004239460104

> <JCHEM_POLAR_SURFACE_AREA>
250.58999999999992

> <JCHEM_REFRACTIVITY>
157.80369999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-1λ⁴-chromen-1-ylium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0303640
     RDKit          3D
Malvidin 3-rhamnoside 5-glucoside
 80 84  0  0  0  0  0  0  0  0999 V2000
   -2.5389   -6.8922    1.8516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6540   -6.0986    1.8057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7922   -4.7557    1.5321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6661   -4.0203    1.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7063   -2.6637    0.9575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4442   -2.0009    0.6538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3693   -2.7996    0.5801 O   0  0  0  0  0  3  0  0  0  0  0  0
    0.8401   -2.4567    0.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8698   -3.3932    0.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1595   -3.0562    0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1938   -4.0088   -0.0310 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4321   -1.6995   -0.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4642   -0.7404   -0.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6461    0.5816   -0.4332 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8550    1.2357   -0.6170 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9609    0.5573   -0.0859 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1351    1.2292   -0.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2486    1.9563    1.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4489    2.6588    1.3500 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2087    2.2945   -1.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5695    2.5436   -1.3835 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5179    1.8317   -2.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6979    2.7952   -3.3595 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0534    1.6036   -2.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5697    0.6335   -2.9270 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1423   -1.1340    0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1215   -0.2543    0.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2291   -0.6812    0.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1167    0.2885    0.4627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9871    1.2384    0.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5744    1.5663   -0.7512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9290    2.5559   -1.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3726    2.6807   -2.8675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1541    3.9210   -0.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9740    4.6333   -0.9133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3934    3.6798    0.7148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7527    3.4239    0.8733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5187    2.5336    1.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2268    2.8558    0.8036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9549   -2.1141    0.9653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1190   -2.8339    1.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3535   -2.2370    1.2487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5022   -0.8463    0.9674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0359   -4.1772    1.5354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1946   -4.9049    1.8181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4914   -7.6729    1.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6276   -7.5223    2.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6051   -6.3490    1.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7172   -4.5184    1.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5838   -4.4180    0.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1117   -3.6963   -0.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4396   -1.4787   -0.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7998    2.1657    0.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0289    0.5547   -0.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0693    1.2819    2.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4039    2.7018    1.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1206    2.1045    1.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7095    3.2093   -0.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8054    3.3606   -0.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9272    0.8557   -2.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6531    2.6931   -3.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5164    2.5425   -2.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2978    0.0005   -3.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2928    0.7883   -0.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9274    0.9903    1.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8456    2.3410   -1.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4868    3.7481   -3.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6671    2.2209   -3.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3807    2.2277   -3.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9591    4.4676   -1.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9648    5.2559   -1.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1776    4.6312    1.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9372    2.7410    1.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6393    2.4308    2.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0737    3.8038    1.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0742   -1.0933    0.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9644   -0.5502    0.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5615   -0.5617    0.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1184   -0.2399    1.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1158   -4.5457    1.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 13 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
  5 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 41 44  2  0
 44 45  1  0
 44  3  1  0
 28  6  1  0
 38 30  1  0
 26  8  1  0
 24 15  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  4 49  1  0
  9 50  1  0
 11 51  1  0
 12 52  1  0
 15 53  1  0
 17 54  1  0
 18 55  1  0
 18 56  1  0
 19 57  1  0
 20 58  1  0
 21 59  1  0
 22 60  1  0
 23 61  1  0
 24 62  1  0
 25 63  1  0
 27 64  1  0
 30 65  1  0
 32 66  1  0
 33 67  1  0
 33 68  1  0
 33 69  1  0
 34 70  1  0
 35 71  1  0
 36 72  1  0
 37 73  1  0
 38 74  1  0
 39 75  1  0
 40 76  1  0
 43 77  1  0
 43 78  1  0
 43 79  1  0
 45 80  1  0
M  CHG  1   7   1
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      -2.000   5.389   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -3.335   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.667   5.389   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.002   4.620   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -7.334   5.389   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      -8.668   3.080   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -7.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.002   3.080   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -4.667   2.310   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -3.335   3.080   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.000   2.310   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -2.000   0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.335   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.335  -1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.000  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.666  -1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.666   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.666   0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.001   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.001  -1.540   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.666  -2.310   0.000  0.00  0.00           O+1
HETATM   22  O   UNK     0      -4.667   6.929   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -4.667  -2.310   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       3.335   0.770   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       3.335   2.310   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.001   3.080   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.001   4.620   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.666   5.389   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       6.002   2.310   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       4.667   3.080   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.667   4.620   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       6.002   5.389   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       4.667  -6.160   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       6.002  -6.929   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.335   5.389   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       3.335   6.929   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       7.334  -4.620   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       6.002  -3.850   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.667  -4.620   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.335  -3.850   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.335  -2.310   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.667  -1.540   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.002  -2.310   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       7.334  -1.540   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       8.668  -2.310   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2    4   22                                                  
CONECT    4    3    5    8                                                  
CONECT    5    4                                                            
CONECT    6    7                                                            
CONECT    7    6    8                                                       
CONECT    8    4    7    9                                                  
CONECT    9    8   10                                                       
CONECT   10    2    9   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   23                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   12   16   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21   41                                                  
CONECT   21   16   20                                                       
CONECT   22    3                                                            
CONECT   23   14                                                            
CONECT   24   19   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   35                                                  
CONECT   28   27                                                            
CONECT   29   30                                                            
CONECT   30   25   29   31                                                  
CONECT   31   30   32   35                                                  
CONECT   32   31                                                            
CONECT   33   34   39                                                       
CONECT   34   33                                                            
CONECT   35   27   31   36                                                  
CONECT   36   35                                                            
CONECT   37   38                                                            
CONECT   38   37   39   43                                                  
CONECT   39   33   38   40                                                  
CONECT   40   39   41                                                       
CONECT   41   20   40   42                                                  
CONECT   42   41   43                                                       
CONECT   43   38   42   44                                                  
CONECT   44   43   45                                                       
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   98    0
END

COMPND    HMDB0303640
HETATM    1  C1  UNL     1      -2.539  -6.892   1.852  1.00  0.00           C  
HETATM    2  O1  UNL     1      -3.654  -6.099   1.806  1.00  0.00           O  
HETATM    3  C2  UNL     1      -3.792  -4.756   1.532  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.666  -4.020   1.254  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.706  -2.664   0.958  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.444  -2.001   0.654  1.00  0.00           C  
HETATM    7  O2  UNL     1      -0.369  -2.800   0.580  1.00  0.00           O1+
HETATM    8  C6  UNL     1       0.840  -2.457   0.322  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.870  -3.393   0.280  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.160  -3.056   0.008  1.00  0.00           C  
HETATM   11  O3  UNL     1       4.194  -4.009  -0.031  1.00  0.00           O  
HETATM   12  C9  UNL     1       3.432  -1.700  -0.236  1.00  0.00           C  
HETATM   13  C10 UNL     1       2.464  -0.740  -0.207  1.00  0.00           C  
HETATM   14  O4  UNL     1       2.646   0.582  -0.433  1.00  0.00           O  
HETATM   15  C11 UNL     1       3.855   1.236  -0.617  1.00  0.00           C  
HETATM   16  O5  UNL     1       4.961   0.557  -0.086  1.00  0.00           O  
HETATM   17  C12 UNL     1       6.135   1.229  -0.077  1.00  0.00           C  
HETATM   18  C13 UNL     1       6.249   1.956   1.274  1.00  0.00           C  
HETATM   19  O6  UNL     1       7.449   2.659   1.350  1.00  0.00           O  
HETATM   20  C14 UNL     1       6.209   2.295  -1.123  1.00  0.00           C  
HETATM   21  O7  UNL     1       7.570   2.544  -1.383  1.00  0.00           O  
HETATM   22  C15 UNL     1       5.518   1.832  -2.373  1.00  0.00           C  
HETATM   23  O8  UNL     1       5.698   2.795  -3.359  1.00  0.00           O  
HETATM   24  C16 UNL     1       4.053   1.604  -2.043  1.00  0.00           C  
HETATM   25  O9  UNL     1       3.570   0.634  -2.927  1.00  0.00           O  
HETATM   26  C17 UNL     1       1.142  -1.134   0.080  1.00  0.00           C  
HETATM   27  C18 UNL     1       0.122  -0.254   0.134  1.00  0.00           C  
HETATM   28  C19 UNL     1      -1.229  -0.681   0.433  1.00  0.00           C  
HETATM   29  O10 UNL     1      -2.117   0.288   0.463  1.00  0.00           O  
HETATM   30  C20 UNL     1      -2.987   1.238   0.492  1.00  0.00           C  
HETATM   31  O11 UNL     1      -3.574   1.566  -0.751  1.00  0.00           O  
HETATM   32  C21 UNL     1      -2.929   2.556  -1.440  1.00  0.00           C  
HETATM   33  C22 UNL     1      -3.373   2.681  -2.868  1.00  0.00           C  
HETATM   34  C23 UNL     1      -3.154   3.921  -0.779  1.00  0.00           C  
HETATM   35  O12 UNL     1      -1.974   4.633  -0.913  1.00  0.00           O  
HETATM   36  C24 UNL     1      -3.393   3.680   0.715  1.00  0.00           C  
HETATM   37  O13 UNL     1      -4.753   3.424   0.873  1.00  0.00           O  
HETATM   38  C25 UNL     1      -2.519   2.534   1.179  1.00  0.00           C  
HETATM   39  O14 UNL     1      -1.227   2.856   0.804  1.00  0.00           O  
HETATM   40  C26 UNL     1      -3.955  -2.114   0.965  1.00  0.00           C  
HETATM   41  C27 UNL     1      -5.119  -2.834   1.247  1.00  0.00           C  
HETATM   42  O15 UNL     1      -6.354  -2.237   1.249  1.00  0.00           O  
HETATM   43  C28 UNL     1      -6.502  -0.846   0.967  1.00  0.00           C  
HETATM   44  C29 UNL     1      -5.036  -4.177   1.535  1.00  0.00           C  
HETATM   45  O16 UNL     1      -6.195  -4.905   1.818  1.00  0.00           O  
HETATM   46  H1  UNL     1      -2.491  -7.673   1.048  1.00  0.00           H  
HETATM   47  H2  UNL     1      -2.628  -7.522   2.794  1.00  0.00           H  
HETATM   48  H3  UNL     1      -1.605  -6.349   1.971  1.00  0.00           H  
HETATM   49  H4  UNL     1      -1.717  -4.518   1.262  1.00  0.00           H  
HETATM   50  H5  UNL     1       1.584  -4.418   0.484  1.00  0.00           H  
HETATM   51  H6  UNL     1       5.112  -3.696  -0.238  1.00  0.00           H  
HETATM   52  H7  UNL     1       4.440  -1.479  -0.455  1.00  0.00           H  
HETATM   53  H8  UNL     1       3.800   2.166   0.031  1.00  0.00           H  
HETATM   54  H9  UNL     1       7.029   0.555  -0.097  1.00  0.00           H  
HETATM   55  H10 UNL     1       6.069   1.282   2.111  1.00  0.00           H  
HETATM   56  H11 UNL     1       5.404   2.702   1.258  1.00  0.00           H  
HETATM   57  H12 UNL     1       8.121   2.105   1.838  1.00  0.00           H  
HETATM   58  H13 UNL     1       5.710   3.209  -0.740  1.00  0.00           H  
HETATM   59  H14 UNL     1       7.805   3.361  -0.906  1.00  0.00           H  
HETATM   60  H15 UNL     1       5.927   0.856  -2.708  1.00  0.00           H  
HETATM   61  H16 UNL     1       6.653   2.693  -3.673  1.00  0.00           H  
HETATM   62  H17 UNL     1       3.516   2.543  -2.266  1.00  0.00           H  
HETATM   63  H18 UNL     1       4.298   0.001  -3.181  1.00  0.00           H  
HETATM   64  H19 UNL     1       0.293   0.788  -0.051  1.00  0.00           H  
HETATM   65  H20 UNL     1      -3.927   0.990   1.114  1.00  0.00           H  
HETATM   66  H21 UNL     1      -1.846   2.341  -1.441  1.00  0.00           H  
HETATM   67  H22 UNL     1      -3.487   3.748  -3.169  1.00  0.00           H  
HETATM   68  H23 UNL     1      -2.667   2.221  -3.591  1.00  0.00           H  
HETATM   69  H24 UNL     1      -4.381   2.228  -3.042  1.00  0.00           H  
HETATM   70  H25 UNL     1      -3.959   4.468  -1.268  1.00  0.00           H  
HETATM   71  H26 UNL     1      -1.965   5.256  -1.664  1.00  0.00           H  
HETATM   72  H27 UNL     1      -3.178   4.631   1.226  1.00  0.00           H  
HETATM   73  H28 UNL     1      -4.937   2.741   1.575  1.00  0.00           H  
HETATM   74  H29 UNL     1      -2.639   2.431   2.258  1.00  0.00           H  
HETATM   75  H30 UNL     1      -1.074   3.804   1.045  1.00  0.00           H  
HETATM   76  H31 UNL     1      -4.074  -1.093   0.713  1.00  0.00           H  
HETATM   77  H32 UNL     1      -5.964  -0.550   0.064  1.00  0.00           H  
HETATM   78  H33 UNL     1      -7.561  -0.562   0.858  1.00  0.00           H  
HETATM   79  H34 UNL     1      -6.118  -0.240   1.832  1.00  0.00           H  
HETATM   80  H35 UNL     1      -7.116  -4.546   1.833  1.00  0.00           H  
CONECT    1    2   46   47   48
CONECT    2    3
CONECT    3    4    4   44
CONECT    4    5   49
CONECT    5    6   40   40
CONECT    6    7    7   28
CONECT    7    8
CONECT    8    9    9   26
CONECT    9   10   50
CONECT   10   11   12   12
CONECT   11   51
CONECT   12   13   52
CONECT   13   14   26   26
CONECT   14   15
CONECT   15   16   24   53
CONECT   16   17
CONECT   17   18   20   54
CONECT   18   19   55   56
CONECT   19   57
CONECT   20   21   22   58
CONECT   21   59
CONECT   22   23   24   60
CONECT   23   61
CONECT   24   25   62
CONECT   25   63
CONECT   26   27
CONECT   27   28   28   64
CONECT   28   29
CONECT   29   30
CONECT   30   31   38   65
CONECT   31   32
CONECT   32   33   34   66
CONECT   33   67   68   69
CONECT   34   35   36   70
CONECT   35   71
CONECT   36   37   38   72
CONECT   37   73
CONECT   38   39   74
CONECT   39   75
CONECT   40   41   76
CONECT   41   42   44   44
CONECT   42   43
CONECT   43   77   78   79
CONECT   44   45
CONECT   45   80
END

HMDB0303640
     RDKit          3D
Malvidin 3-rhamnoside 5-glucoside
 80 84  0  0  0  0  0  0  0  0999 V2000
   -2.5389   -6.8922    1.8516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6540   -6.0986    1.8057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7922   -4.7557    1.5321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6661   -4.0203    1.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7063   -2.6637    0.9575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4442   -2.0009    0.6538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3693   -2.7996    0.5801 O   0  0  0  0  0  3  0  0  0  0  0  0
    0.8401   -2.4567    0.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8698   -3.3932    0.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1595   -3.0562    0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1938   -4.0088   -0.0310 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4321   -1.6995   -0.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4642   -0.7404   -0.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6461    0.5816   -0.4332 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8550    1.2357   -0.6170 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9609    0.5573   -0.0859 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1351    1.2292   -0.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2486    1.9563    1.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4489    2.6588    1.3500 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2087    2.2945   -1.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5695    2.5436   -1.3835 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5179    1.8317   -2.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6979    2.7952   -3.3595 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0534    1.6036   -2.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5697    0.6335   -2.9270 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1423   -1.1340    0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1215   -0.2543    0.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2291   -0.6812    0.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1167    0.2885    0.4627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9871    1.2384    0.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5744    1.5663   -0.7512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9290    2.5559   -1.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3726    2.6807   -2.8675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1541    3.9210   -0.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9740    4.6333   -0.9133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3934    3.6798    0.7148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7527    3.4239    0.8733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5187    2.5336    1.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2268    2.8558    0.8036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9549   -2.1141    0.9653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1190   -2.8339    1.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3535   -2.2370    1.2487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5022   -0.8463    0.9674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0359   -4.1772    1.5354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1946   -4.9049    1.8181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4914   -7.6729    1.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6276   -7.5223    2.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6051   -6.3490    1.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7172   -4.5184    1.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5838   -4.4180    0.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1117   -3.6963   -0.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4396   -1.4787   -0.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7998    2.1657    0.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0289    0.5547   -0.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0693    1.2819    2.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4039    2.7018    1.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1206    2.1045    1.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7095    3.2093   -0.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8054    3.3606   -0.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9272    0.8557   -2.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6531    2.6931   -3.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5164    2.5425   -2.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2978    0.0005   -3.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2928    0.7883   -0.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9274    0.9903    1.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8456    2.3410   -1.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4868    3.7481   -3.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6671    2.2209   -3.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3807    2.2277   -3.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9591    4.4676   -1.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9648    5.2559   -1.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1776    4.6312    1.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9372    2.7410    1.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6393    2.4308    2.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0737    3.8038    1.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0742   -1.0933    0.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9644   -0.5502    0.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5615   -0.5617    0.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1184   -0.2399    1.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1158   -4.5457    1.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
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 12 13  1  0
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  5 40  2  0
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 28  6  1  0
 38 30  1  0
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 24 15  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  4 49  1  0
  9 50  1  0
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 34 70  1  0
 35 71  1  0
 36 72  1  0
 37 73  1  0
 38 74  1  0
 39 75  1  0
 40 76  1  0
 43 77  1  0
 43 78  1  0
 43 79  1  0
 45 80  1  0
M  CHG  1   7   1
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₉H₃₅O₁₆

Average Molecular Weight

639.5786

Monoisotopic Molecular Weight

639.192510072

IUPAC Name

7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-1λ⁴-chromen-1-ylium

Traditional Name

7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-1λ⁴-chromen-1-ylium

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC(OC)=C1O)C1=[O+]C2=C(C=C1OC1OC(C)C(O)C(O)C1O)C(OC1OC(CO)C(O)C(O)C1O)=CC(O)=C2

InChI Identifier

InChI=1S/C29H34O16/c1-10-20(32)23(35)25(37)28(41-10)44-18-8-13-14(42-27(18)11-4-16(39-2)21(33)17(5-11)40-3)6-12(31)7-15(13)43-29-26(38)24(36)22(34)19(9-30)45-29/h4-8,10,19-20,22-26,28-30,32,34-38H,9H2,1-3H3,(H-,31,33)/p+1

InChI Key

GNUHZLJAPZCZJW-UHFFFAOYSA-O

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthocyanidin-5-o-glycosides. These are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C5-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Anthocyanidin-5-O-glycosides

Alternative Parents

Substituents

Anthocyanidin-5-o-glycoside
Anthocyanidin-3-o-glycoside
Flavonoid-3-o-glycoside
3p-methoxyflavonoid-skeleton
Hydroxyflavonoid
4'-hydroxyflavonoid
7-hydroxyflavonoid
Anthocyanidin
Phenolic glycoside
Glycosyl compound
O-glycosyl compound
Benzopyran
Methoxyphenol
M-dimethoxybenzene
Dimethoxybenzene
1-benzopyran
Phenoxy compound
Phenol ether
Methoxybenzene
Anisole
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Oxane
Monosaccharide
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Secondary alcohol
Oxacycle
Acetal
Organoheterocyclic compound
Polyol
Ether
Organic oxygen compound
Primary alcohol
Hydrocarbon derivative
Organooxygen compound
Alcohol
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Common pea (FooDB: FOOD00141)

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	0.65	ALOGPS
logP	-1.4	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	6.64	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	250.59 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	157.8 m³·mol⁻¹	ChemAxon
Polarizability	62.62 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	239.354	32859911
AllCCS	[M+H-H2O]+	238.277	32859911
AllCCS	[M+Na]+	240.584	32859911
AllCCS	[M+NH4]+	240.315	32859911
AllCCS	[M-H]-	236.05	32859911
AllCCS	[M+Na-2H]-	238.714	32859911
AllCCS	[M+HCOO]-	241.768	32859911
DeepCCS	[M+H]+	231.762	30932474
DeepCCS	[M-H]-	229.937	30932474
DeepCCS	[M-2H]-	263.179	30932474
DeepCCS	[M+Na]+	237.444	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 - Malvidin 3-rhamnoside 5-glucoside 10V, Positive-QTOF	splash10-0006-1200009000-644dbdcf04a5cc8dc350	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malvidin 3-rhamnoside 5-glucoside 20V, Positive-QTOF	splash10-00ks-1500009000-0e441006f7e1ce00b4af	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malvidin 3-rhamnoside 5-glucoside 40V, Positive-QTOF	splash10-01p2-8900000000-4f37aca3fbfa652ca338	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malvidin 3-rhamnoside 5-glucoside 10V, Negative-QTOF	splash10-000i-3400009000-741f2277f688797f3d4a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malvidin 3-rhamnoside 5-glucoside 20V, Negative-QTOF	splash10-000i-8900007000-38550a04b25f934a5b2e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malvidin 3-rhamnoside 5-glucoside 40V, Negative-QTOF	splash10-0abc-9100000000-b3a7036ee5af3a1dc170	2016-08-03	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

FDB017216

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

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 Malvidin 3-rhamnoside 5-glucoside (HMDB0303640)

MOL for HMDB0303640 (Malvidin 3-rhamnoside 5-glucoside)

3D MOL for HMDB0303640 (Malvidin 3-rhamnoside 5-glucoside)

3D SDF for HMDB0303640 (Malvidin 3-rhamnoside 5-glucoside)

3D-SDF for HMDB0303640 (Malvidin 3-rhamnoside 5-glucoside)

PDB for HMDB0303640 (Malvidin 3-rhamnoside 5-glucoside)

3D PDB for HMDB0303640 (Malvidin 3-rhamnoside 5-glucoside)

SMILES for HMDB0303640 (Malvidin 3-rhamnoside 5-glucoside)

INCHI for HMDB0303640 (Malvidin 3-rhamnoside 5-glucoside)

Structure for HMDB0303640 (Malvidin 3-rhamnoside 5-glucoside)

3D Structure for HMDB0303640 (Malvidin 3-rhamnoside 5-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra