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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:15:15 UTC

Update Date

2022-03-07 02:55:35 UTC

HMDB ID

HMDB0037981

Secondary Accession Numbers

HMDB37981

Metabolite Identification

Common Name

Cyanidin 3-(malonylsophoroside) 5-glucoside

Description

Cyanidin 3-(malonylsophoroside) 5-glucoside 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. Cyanidin 3-(malonylsophoroside) 5-glucoside is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, cyanidin 3-(malonylsophoroside) 5-glucoside has been detected, but not quantified in, brassicas and cauliflowers. This could make cyanidin 3-(malonylsophoroside) 5-glucoside a potential biomarker for the consumption of these foods.

Structure

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


  Mrv0541 02241221032D          

 60 65  0  0  0  0            999 V2000
   -1.2670   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9814   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9814   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2670   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5525   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5525   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1620   -0.6187    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    0.1620   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8764   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8764   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5909   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3054    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5909    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3054   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0198   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0198    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3054    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7343    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6959   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6959   -3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4104   -3.5063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4104   -4.3313    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6959   -4.7438    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9814   -4.3313    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9814   -3.5063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2670   -3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2670   -4.7438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6959   -5.5688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1248   -4.7438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1248   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8393   -3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2573   -3.8082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0823   -3.8082    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4949   -3.0937    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0824   -2.3793    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2574   -2.3793    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8449   -3.0938    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8449   -1.6648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4949   -1.6648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3199   -3.0937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4949   -4.5227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3199   -4.5227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8764   -3.5062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8764   -4.3312    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5909   -4.7438    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3054   -4.3313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3054   -3.5063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5909   -3.0938    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5909   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0199   -3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0199   -4.7438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5909   -5.5688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1620   -4.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1620   -8.4266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5745   -7.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3995   -7.7122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1620   -6.9977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5745   -6.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1620   -5.5687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3995   -6.2832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  1  6  1  0  0  0  0
  7  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  7 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
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 16 18  1  0  0  0  0
  9 49  1  0  0  0  0
  4 26  1  0  0  0  0
  2 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  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
 20 25  1  0  0  0  0
 25 26  1  1  0  0  0
 24 27  1  6  0  0  0
 23 28  1  1  0  0  0
 22 29  1  6  0  0  0
 21 30  1  1  0  0  0
 30 31  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  0  0  0  0
 32 37  1  0  0  0  0
 37 50  1  1  0  0  0
 36 38  1  6  0  0  0
 35 39  1  1  0  0  0
 34 40  1  6  0  0  0
 33 41  1  1  0  0  0
 41 42  1  0  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
 48 49  1  1  0  0  0
 47 50  1  6  0  0  0
 46 51  1  1  0  0  0
 45 52  1  6  0  0  0
 44 53  1  1  0  0  0
 53 59  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 55 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  2  0  0  0  0
M  CHG  1   7   1
M  END

HMDB0037981
     RDKit          3D
Cyanidin 3-(malonylsophoroside) 5-glucoside
103108  0  0  0  0  0  0  0  0999 V2000
   -6.1363    5.5970   -1.6456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5776    6.4592   -0.8723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2078    7.6290   -1.3339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4648    6.3059    0.5795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7692    4.9837    0.8802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3998    3.9596    1.1738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4061    4.9483    0.8175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4299    4.0495    0.9804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1551    2.9404    0.0121 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9982    2.2449    0.4997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6552    1.3485   -0.5607 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4184    1.0676   -0.7429 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7741    0.8886   -1.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7652    0.4257   -0.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0395    0.2304   -0.6664 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0506   -0.2256    0.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7114   -0.4836    1.5079 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5046   -0.9513    2.5255 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0635   -2.2722    2.8418 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1477   -2.9973    3.3501 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6248   -4.3030    3.8739 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5960   -5.1294    4.4038 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7995   -2.2021    4.4347 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0329   -1.7487    3.9327 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9756   -1.0709    4.9664 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9589   -1.4976    5.8137 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4528   -0.1813    3.8329 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2482    0.9604    3.8224 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3419   -0.4207   -0.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6164   -0.1494   -1.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9285   -0.3454   -1.9984 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6317    0.2973   -2.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3259    0.4952   -1.9868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4322    0.9078   -2.8200 O   0  0  0  0  0  3  0  0  0  0  0  0
    1.1420    1.1232   -2.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2982    1.5776   -3.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0080    1.2980   -3.8382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7457    1.8316   -4.8662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1575    2.7237   -5.7548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9137    3.2673   -6.8065 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    3.0340   -5.5541 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7705    3.9356   -6.4457 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8725    2.4832   -4.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6830    0.2165   -0.3837 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2193   -0.9050   -1.0029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1762   -2.0107   -0.1331 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9078   -2.5224   -0.1028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8531   -3.5703    0.8281 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6318   -3.9010    1.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7498   -4.9335    1.9071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5542   -4.7666    0.2078 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2205   -5.4829    1.2117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4903   -4.3603   -0.9193 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8505   -4.2975   -2.1458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1862   -3.0526   -0.5897 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1529   -3.2654    0.3726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9713    0.7515   -0.9128 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0133   -0.1312   -0.6047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3048    2.0849   -0.2732 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2274    2.7355   -1.1498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0594    7.8724   -2.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8775    7.0827    1.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4835    6.2207    1.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4198    4.5915    1.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5423    3.5726    2.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7574    3.3836   -0.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0590    1.9554   -1.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4712    0.2373    0.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5593   -0.9926    2.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8239   -3.1458    2.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1159   -4.9012    3.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8732   -4.0696    4.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5897   -6.0360    4.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0772   -2.8477    5.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1658   -0.8509    4.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6638   -0.4332    5.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4993   -0.7026    6.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3769    0.0270    4.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5563    1.0709    2.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1182   -0.7803    0.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1505   -1.2621   -2.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8923    0.4936   -3.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4981    0.5720   -3.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7928    1.5795   -5.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5041    3.9168   -7.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7416    4.1810   -6.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9274    2.7302   -4.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8286   -0.0025    0.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5429   -1.6303    0.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2468   -3.3176    1.8081 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9420   -4.3180    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2234   -3.0199    1.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1307   -5.1517    2.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7746   -5.4414   -0.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1526   -5.1268    1.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2818   -5.1402   -0.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -5.0622   -2.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6731   -2.6780   -1.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8935    1.8360    0.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6054    2.0888   -1.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
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  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
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 33 15  1  0
 27 18  1  0
  3 61  1  0
  4 62  1  0
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  9 66  1  6
 11 67  1  6
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 18 69  1  6
 20 70  1  6
 21 71  1  0
 21 72  1  0
 22 73  1  0
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 25 76  1  1
 26 77  1  0
 27 78  1  1
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 29 80  1  0
 31 81  1  0
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 37 83  1  0
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 40 85  1  0
 42 86  1  0
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 44 88  1  1
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 48 90  1  1
 49 91  1  0
 49 92  1  0
 50 93  1  0
 51 94  1  6
 52 95  1  0
 53 96  1  6
 54 97  1  0
 55 98  1  6
 56 99  1  0
 57100  1  6
 58101  1  0
 59102  1  1
 60103  1  0
M  CHG  1  34   1
M  END


  Mrv0541 02241221032D          

 60 65  0  0  0  0            999 V2000
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    0.8764   -3.5062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 13 11  2  0  0  0  0
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 12 17  1  0  0  0  0
 16 18  1  0  0  0  0
  9 49  1  0  0  0  0
  4 26  1  0  0  0  0
  2 19  1  0  0  0  0
 20 21  1  0  0  0  0
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 20 25  1  0  0  0  0
 25 26  1  1  0  0  0
 24 27  1  6  0  0  0
 23 28  1  1  0  0  0
 22 29  1  6  0  0  0
 21 30  1  1  0  0  0
 30 31  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  0  0  0  0
 32 37  1  0  0  0  0
 37 50  1  1  0  0  0
 36 38  1  6  0  0  0
 35 39  1  1  0  0  0
 34 40  1  6  0  0  0
 33 41  1  1  0  0  0
 41 42  1  0  0  0  0
 43 44  1  0  0  0  0
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 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
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 46 51  1  1  0  0  0
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 53 59  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 55 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  2  0  0  0  0
M  CHG  1   7   1
M  END
> <DATABASE_ID>
HMDB0037981

> <DATABASE_NAME>
hmdb

> <SMILES>
OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](COC(=O)CC(O)=O)O[C@H]2OC2=CC3=C(C=C(O)C=C3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[O+]=C2C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C36H42O24/c37-8-19-24(45)27(48)30(51)34(57-19)55-17-5-12(39)4-16-13(17)6-18(32(54-16)11-1-2-14(40)15(41)3-11)56-36-33(60-35-31(52)28(49)25(46)20(9-38)58-35)29(50)26(47)21(59-36)10-53-23(44)7-22(42)43/h1-6,19-21,24-31,33-38,45-52H,7-10H2,(H3-,39,40,41,42,43)/p+1/t19-,20-,21-,24-,25-,26-,27+,28+,29+,30-,31-,33-,34-,35+,36-/m1/s1

> <INCHI_KEY>
ASCBTZBIOSPIRQ-DTYOCLMRSA-O

> <FORMULA>
C36H43O24

> <MOLECULAR_WEIGHT>
859.7122

> <EXACT_MASS>
859.214427304

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
80.00553971725

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[(2S,3R,4S,5S,6R)-6-{[(2-carboxyacetyl)oxy]methyl}-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium

> <ALOGPS_LOGP>
-0.22

> <JCHEM_LOGP>
-4.104500000000002

> <ALOGPS_LOGS>
-2.36

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.648373543726639

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2924599502347482

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6789468869085615

> <JCHEM_POLAR_SURFACE_AREA>
395.11000000000007

> <JCHEM_REFRACTIVITY>
196.31080000000009

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.90e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S,3R,4S,5S,6R)-6-{[(2-carboxyacetyl)oxy]methyl}-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037981
     RDKit          3D
Cyanidin 3-(malonylsophoroside) 5-glucoside
103108  0  0  0  0  0  0  0  0999 V2000
   -6.1363    5.5970   -1.6456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5776    6.4592   -0.8723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2078    7.6290   -1.3339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4648    6.3059    0.5795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7692    4.9837    0.8802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3998    3.9596    1.1738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4061    4.9483    0.8175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4299    4.0495    0.9804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1551    2.9404    0.0121 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9982    2.2449    0.4997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6552    1.3485   -0.5607 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4184    1.0676   -0.7429 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7741    0.8886   -1.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7652    0.4257   -0.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0395    0.2304   -0.6664 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0506   -0.2256    0.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7114   -0.4836    1.5079 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5046   -0.9513    2.5255 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0635   -2.2722    2.8418 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1477   -2.9973    3.3501 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6248   -4.3030    3.8739 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5960   -5.1294    4.4038 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7995   -2.2021    4.4347 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0329   -1.7487    3.9327 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9756   -1.0709    4.9664 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9589   -1.4976    5.8137 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2482    0.9604    3.8224 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3419   -0.4207   -0.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6164   -0.1494   -1.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9285   -0.3454   -1.9984 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6317    0.2973   -2.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3259    0.4952   -1.9868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4322    0.9078   -2.8200 O   0  0  0  0  0  3  0  0  0  0  0  0
    1.1420    1.1232   -2.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2982    1.5776   -3.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0080    1.2980   -3.8382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7457    1.8316   -4.8662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1575    2.7237   -5.7548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9137    3.2673   -6.8065 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    3.0340   -5.5541 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7705    3.9356   -6.4457 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8725    2.4832   -4.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6830    0.2165   -0.3837 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2193   -0.9050   -1.0029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1762   -2.0107   -0.1331 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9078   -2.5224   -0.1028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8531   -3.5703    0.8281 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6318   -3.9010    1.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7498   -4.9335    1.9071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5542   -4.7666    0.2078 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2205   -5.4829    1.2117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4903   -4.3603   -0.9193 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8505   -4.2975   -2.1458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1862   -3.0526   -0.5897 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1529   -3.2654    0.3726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9713    0.7515   -0.9128 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0133   -0.1312   -0.6047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3048    2.0849   -0.2732 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2274    2.7355   -1.1498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0594    7.8724   -2.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8775    7.0827    1.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4835    6.2207    1.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4198    4.5915    1.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5423    3.5726    2.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7574    3.3836   -0.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0590    1.9554   -1.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4712    0.2373    0.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5593   -0.9926    2.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8239   -3.1458    2.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1159   -4.9012    3.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8732   -4.0696    4.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5897   -6.0360    4.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0772   -2.8477    5.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1658   -0.8509    4.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6638   -0.4332    5.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4993   -0.7026    6.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3769    0.0270    4.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5563    1.0709    2.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1182   -0.7803    0.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1505   -1.2621   -2.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8923    0.4936   -3.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4981    0.5720   -3.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7928    1.5795   -5.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5041    3.9168   -7.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7416    4.1810   -6.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9274    2.7302   -4.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8286   -0.0025    0.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5429   -1.6303    0.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2468   -3.3176    1.8081 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9420   -4.3180    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2234   -3.0199    1.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1307   -5.1517    2.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7746   -5.4414   -0.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1526   -5.1268    1.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2818   -5.1402   -0.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -5.0622   -2.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6731   -2.6780   -1.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0501   -3.4276   -0.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9417    0.9381   -2.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8095    0.3645   -0.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8935    1.8360    0.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6054    2.0888   -1.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 16 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 43  2  0
 11 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 48 51  1  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 53 55  1  0
 55 56  1  0
 44 57  1  0
 57 58  1  0
 57 59  1  0
 59 60  1  0
 59  9  1  0
 35 13  1  0
 43 36  1  0
 55 46  1  0
 33 15  1  0
 27 18  1  0
  3 61  1  0
  4 62  1  0
  4 63  1  0
  8 64  1  0
  8 65  1  0
  9 66  1  6
 11 67  1  6
 14 68  1  0
 18 69  1  6
 20 70  1  6
 21 71  1  0
 21 72  1  0
 22 73  1  0
 23 74  1  1
 24 75  1  0
 25 76  1  1
 26 77  1  0
 27 78  1  1
 28 79  1  0
 29 80  1  0
 31 81  1  0
 32 82  1  0
 37 83  1  0
 38 84  1  0
 40 85  1  0
 42 86  1  0
 43 87  1  0
 44 88  1  1
 46 89  1  1
 48 90  1  1
 49 91  1  0
 49 92  1  0
 50 93  1  0
 51 94  1  6
 52 95  1  0
 53 96  1  6
 54 97  1  0
 55 98  1  6
 56 99  1  0
 57100  1  6
 58101  1  0
 59102  1  1
 60103  1  0
M  CHG  1  34   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  C   UNK     0      -2.365  -1.155   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.699  -1.925   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.699  -3.465   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.365  -4.235   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.031  -3.465   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.031  -1.925   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.302  -1.155   0.000  0.00  0.00           O+1
HETATM    8  C   UNK     0       0.302  -4.235   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.636  -3.465   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.636  -1.925   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.970  -1.155   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.303   1.155   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.970   0.385   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.303  -1.925   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.637  -1.155   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.637   0.385   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.303   2.695   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       6.971   1.155   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -5.032  -1.155   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -5.032  -5.775   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -6.366  -6.545   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.366  -8.085   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.032  -8.855   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.699  -8.085   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.699  -6.545   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -2.365  -5.775   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -2.365  -8.855   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -5.032 -10.395   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -7.700  -8.855   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -7.700  -5.775   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -9.033  -6.545   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       7.947  -7.109   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       9.487  -7.109   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.257  -5.775   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.487  -4.441   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.947  -4.441   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.177  -5.775   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       7.177  -3.108   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      10.257  -3.108   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      11.797  -5.775   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      10.257  -8.442   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      11.797  -8.442   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       1.636  -6.545   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       1.636  -8.085   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.970  -8.855   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.303  -8.085   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       4.303  -6.545   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.970  -5.775   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       2.970  -4.235   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       5.637  -5.775   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       5.637  -8.855   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       2.970 -10.395   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       0.302  -8.855   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       0.302 -15.730   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       1.072 -14.396   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       2.612 -14.396   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       0.302 -13.062   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       1.072 -11.729   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0       0.302 -10.395   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       2.612 -11.729   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   19                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   26                                                  
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5                                                  
CONECT    7    6   10                                                       
CONECT    8    5    9                                                       
CONECT    9    8   10   49                                                  
CONECT   10    9    7   11                                                  
CONECT   11   10   13   14                                                  
CONECT   12   13   16   17                                                  
CONECT   13   11   12                                                       
CONECT   14   11   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   12   18                                                  
CONECT   17   12                                                            
CONECT   18   16                                                            
CONECT   19    2                                                            
CONECT   20   21   25                                                       
CONECT   21   20   22   30                                                  
CONECT   22   21   23   29                                                  
CONECT   23   22   24   28                                                  
CONECT   24   23   25   27                                                  
CONECT   25   24   20   26                                                  
CONECT   26    4   25                                                       
CONECT   27   24                                                            
CONECT   28   23                                                            
CONECT   29   22                                                            
CONECT   30   21   31                                                       
CONECT   31   30                                                            
CONECT   32   33   37                                                       
CONECT   33   32   34   41                                                  
CONECT   34   33   35   40                                                  
CONECT   35   34   36   39                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36   32   50                                                  
CONECT   38   36                                                            
CONECT   39   35                                                            
CONECT   40   34                                                            
CONECT   41   33   42                                                       
CONECT   42   41                                                            
CONECT   43   44   48                                                       
CONECT   44   43   45   53                                                  
CONECT   45   44   46   52                                                  
CONECT   46   45   47   51                                                  
CONECT   47   46   48   50                                                  
CONECT   48   47   43   49                                                  
CONECT   49    9   48                                                       
CONECT   50   37   47                                                       
CONECT   51   46                                                            
CONECT   52   45                                                            
CONECT   53   44   59                                                       
CONECT   54   55                                                            
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58                                                       
CONECT   58   57   59   60                                                  
CONECT   59   53   58                                                       
CONECT   60   58                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  130    0
END

COMPND    HMDB0037981
HETATM    1  O1  UNL     1      -6.136   5.597  -1.646  1.00  0.00           O  
HETATM    2  C1  UNL     1      -6.578   6.459  -0.872  1.00  0.00           C  
HETATM    3  O2  UNL     1      -7.208   7.629  -1.334  1.00  0.00           O  
HETATM    4  C2  UNL     1      -6.465   6.306   0.580  1.00  0.00           C  
HETATM    5  C3  UNL     1      -5.769   4.984   0.880  1.00  0.00           C  
HETATM    6  O3  UNL     1      -6.400   3.960   1.174  1.00  0.00           O  
HETATM    7  O4  UNL     1      -4.406   4.948   0.818  1.00  0.00           O  
HETATM    8  C4  UNL     1      -3.430   4.049   0.980  1.00  0.00           C  
HETATM    9  C5  UNL     1      -3.155   2.940   0.012  1.00  0.00           C  
HETATM   10  O5  UNL     1      -1.998   2.245   0.500  1.00  0.00           O  
HETATM   11  C6  UNL     1      -1.655   1.348  -0.561  1.00  0.00           C  
HETATM   12  O6  UNL     1      -0.418   1.068  -0.743  1.00  0.00           O  
HETATM   13  C7  UNL     1       0.774   0.889  -1.203  1.00  0.00           C  
HETATM   14  C8  UNL     1       1.765   0.426  -0.267  1.00  0.00           C  
HETATM   15  C9  UNL     1       3.039   0.230  -0.666  1.00  0.00           C  
HETATM   16  C10 UNL     1       4.051  -0.226   0.193  1.00  0.00           C  
HETATM   17  O7  UNL     1       3.711  -0.484   1.508  1.00  0.00           O  
HETATM   18  C11 UNL     1       4.505  -0.951   2.526  1.00  0.00           C  
HETATM   19  O8  UNL     1       4.063  -2.272   2.842  1.00  0.00           O  
HETATM   20  C12 UNL     1       5.148  -2.997   3.350  1.00  0.00           C  
HETATM   21  C13 UNL     1       4.625  -4.303   3.874  1.00  0.00           C  
HETATM   22  O9  UNL     1       5.596  -5.129   4.404  1.00  0.00           O  
HETATM   23  C14 UNL     1       5.800  -2.202   4.435  1.00  0.00           C  
HETATM   24  O10 UNL     1       7.033  -1.749   3.933  1.00  0.00           O  
HETATM   25  C15 UNL     1       4.976  -1.071   4.966  1.00  0.00           C  
HETATM   26  O11 UNL     1       3.959  -1.498   5.814  1.00  0.00           O  
HETATM   27  C16 UNL     1       4.453  -0.181   3.833  1.00  0.00           C  
HETATM   28  O12 UNL     1       5.248   0.960   3.822  1.00  0.00           O  
HETATM   29  C17 UNL     1       5.342  -0.421  -0.238  1.00  0.00           C  
HETATM   30  C18 UNL     1       5.616  -0.149  -1.559  1.00  0.00           C  
HETATM   31  O13 UNL     1       6.929  -0.345  -1.998  1.00  0.00           O  
HETATM   32  C19 UNL     1       4.632   0.297  -2.411  1.00  0.00           C  
HETATM   33  C20 UNL     1       3.326   0.495  -1.987  1.00  0.00           C  
HETATM   34  O14 UNL     1       2.432   0.908  -2.820  1.00  0.00           O1+
HETATM   35  C21 UNL     1       1.142   1.123  -2.509  1.00  0.00           C  
HETATM   36  C22 UNL     1       0.298   1.578  -3.601  1.00  0.00           C  
HETATM   37  C23 UNL     1      -1.008   1.298  -3.838  1.00  0.00           C  
HETATM   38  C24 UNL     1      -1.746   1.832  -4.866  1.00  0.00           C  
HETATM   39  C25 UNL     1      -1.157   2.724  -5.755  1.00  0.00           C  
HETATM   40  O15 UNL     1      -1.914   3.267  -6.806  1.00  0.00           O  
HETATM   41  C26 UNL     1       0.162   3.034  -5.554  1.00  0.00           C  
HETATM   42  O16 UNL     1       0.771   3.936  -6.446  1.00  0.00           O  
HETATM   43  C27 UNL     1       0.873   2.483  -4.514  1.00  0.00           C  
HETATM   44  C28 UNL     1      -2.683   0.216  -0.384  1.00  0.00           C  
HETATM   45  O17 UNL     1      -2.219  -0.905  -1.003  1.00  0.00           O  
HETATM   46  C29 UNL     1      -2.176  -2.011  -0.133  1.00  0.00           C  
HETATM   47  O18 UNL     1      -0.908  -2.522  -0.103  1.00  0.00           O  
HETATM   48  C30 UNL     1      -0.853  -3.570   0.828  1.00  0.00           C  
HETATM   49  C31 UNL     1       0.632  -3.901   1.000  1.00  0.00           C  
HETATM   50  O19 UNL     1       0.750  -4.933   1.907  1.00  0.00           O  
HETATM   51  C32 UNL     1      -1.554  -4.767   0.208  1.00  0.00           C  
HETATM   52  O20 UNL     1      -2.221  -5.483   1.212  1.00  0.00           O  
HETATM   53  C33 UNL     1      -2.490  -4.360  -0.919  1.00  0.00           C  
HETATM   54  O21 UNL     1      -1.850  -4.298  -2.146  1.00  0.00           O  
HETATM   55  C34 UNL     1      -3.186  -3.053  -0.590  1.00  0.00           C  
HETATM   56  O22 UNL     1      -4.153  -3.265   0.373  1.00  0.00           O  
HETATM   57  C35 UNL     1      -3.971   0.752  -0.913  1.00  0.00           C  
HETATM   58  O23 UNL     1      -5.013  -0.131  -0.605  1.00  0.00           O  
HETATM   59  C36 UNL     1      -4.305   2.085  -0.273  1.00  0.00           C  
HETATM   60  O24 UNL     1      -5.227   2.735  -1.150  1.00  0.00           O  
HETATM   61  H1  UNL     1      -7.059   7.872  -2.316  1.00  0.00           H  
HETATM   62  H2  UNL     1      -5.878   7.083   1.091  1.00  0.00           H  
HETATM   63  H3  UNL     1      -7.484   6.221   1.058  1.00  0.00           H  
HETATM   64  H4  UNL     1      -2.420   4.592   1.181  1.00  0.00           H  
HETATM   65  H5  UNL     1      -3.542   3.573   2.045  1.00  0.00           H  
HETATM   66  H6  UNL     1      -2.757   3.384  -0.969  1.00  0.00           H  
HETATM   67  H7  UNL     1      -2.059   1.955  -1.462  1.00  0.00           H  
HETATM   68  H8  UNL     1       1.471   0.237   0.757  1.00  0.00           H  
HETATM   69  H9  UNL     1       5.559  -0.993   2.250  1.00  0.00           H  
HETATM   70  H10 UNL     1       5.824  -3.146   2.462  1.00  0.00           H  
HETATM   71  H11 UNL     1       4.116  -4.901   3.081  1.00  0.00           H  
HETATM   72  H12 UNL     1       3.873  -4.070   4.664  1.00  0.00           H  
HETATM   73  H13 UNL     1       5.590  -6.036   4.059  1.00  0.00           H  
HETATM   74  H14 UNL     1       6.077  -2.848   5.312  1.00  0.00           H  
HETATM   75  H15 UNL     1       7.166  -0.851   4.365  1.00  0.00           H  
HETATM   76  H16 UNL     1       5.664  -0.433   5.574  1.00  0.00           H  
HETATM   77  H17 UNL     1       3.499  -0.703   6.158  1.00  0.00           H  
HETATM   78  H18 UNL     1       3.377   0.027   4.045  1.00  0.00           H  
HETATM   79  H19 UNL     1       5.556   1.071   2.884  1.00  0.00           H  
HETATM   80  H20 UNL     1       6.118  -0.780   0.435  1.00  0.00           H  
HETATM   81  H21 UNL     1       7.151  -1.262  -2.361  1.00  0.00           H  
HETATM   82  H22 UNL     1       4.892   0.494  -3.439  1.00  0.00           H  
HETATM   83  H23 UNL     1      -1.498   0.572  -3.207  1.00  0.00           H  
HETATM   84  H24 UNL     1      -2.793   1.579  -5.014  1.00  0.00           H  
HETATM   85  H25 UNL     1      -1.504   3.917  -7.458  1.00  0.00           H  
HETATM   86  H26 UNL     1       1.742   4.181  -6.314  1.00  0.00           H  
HETATM   87  H27 UNL     1       1.927   2.730  -4.348  1.00  0.00           H  
HETATM   88  H28 UNL     1      -2.829  -0.003   0.697  1.00  0.00           H  
HETATM   89  H29 UNL     1      -2.543  -1.630   0.857  1.00  0.00           H  
HETATM   90  H30 UNL     1      -1.247  -3.318   1.808  1.00  0.00           H  
HETATM   91  H31 UNL     1       0.942  -4.318   0.001  1.00  0.00           H  
HETATM   92  H32 UNL     1       1.223  -3.020   1.245  1.00  0.00           H  
HETATM   93  H33 UNL     1      -0.131  -5.152   2.302  1.00  0.00           H  
HETATM   94  H34 UNL     1      -0.775  -5.441  -0.202  1.00  0.00           H  
HETATM   95  H35 UNL     1      -3.153  -5.127   1.362  1.00  0.00           H  
HETATM   96  H36 UNL     1      -3.282  -5.140  -0.979  1.00  0.00           H  
HETATM   97  H37 UNL     1      -1.238  -5.062  -2.238  1.00  0.00           H  
HETATM   98  H38 UNL     1      -3.673  -2.678  -1.507  1.00  0.00           H  
HETATM   99  H39 UNL     1      -5.050  -3.428  -0.013  1.00  0.00           H  
HETATM  100  H40 UNL     1      -3.942   0.938  -2.011  1.00  0.00           H  
HETATM  101  H41 UNL     1      -5.810   0.364  -0.244  1.00  0.00           H  
HETATM  102  H42 UNL     1      -4.893   1.836   0.634  1.00  0.00           H  
HETATM  103  H43 UNL     1      -5.605   2.089  -1.800  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   61
CONECT    4    5   62   63
CONECT    5    6    6    7
CONECT    7    8
CONECT    8    9   64   65
CONECT    9   10   59   66
CONECT   10   11
CONECT   11   12   44   67
CONECT   12   13
CONECT   13   14   14   35
CONECT   14   15   68
CONECT   15   16   16   33
CONECT   16   17   29
CONECT   17   18
CONECT   18   19   27   69
CONECT   19   20
CONECT   20   21   23   70
CONECT   21   22   71   72
CONECT   22   73
CONECT   23   24   25   74
CONECT   24   75
CONECT   25   26   27   76
CONECT   26   77
CONECT   27   28   78
CONECT   28   79
CONECT   29   30   30   80
CONECT   30   31   32
CONECT   31   81
CONECT   32   33   33   82
CONECT   33   34
CONECT   34   35   35
CONECT   35   36
CONECT   36   37   37   43
CONECT   37   38   83
CONECT   38   39   39   84
CONECT   39   40   41
CONECT   40   85
CONECT   41   42   43   43
CONECT   42   86
CONECT   43   87
CONECT   44   45   57   88
CONECT   45   46
CONECT   46   47   55   89
CONECT   47   48
CONECT   48   49   51   90
CONECT   49   50   91   92
CONECT   50   93
CONECT   51   52   53   94
CONECT   52   95
CONECT   53   54   55   96
CONECT   54   97
CONECT   55   56   98
CONECT   56   99
CONECT   57   58   59  100
CONECT   58  101
CONECT   59   60  102
CONECT   60  103
END

HMDB0037981
     RDKit          3D
Cyanidin 3-(malonylsophoroside) 5-glucoside
103108  0  0  0  0  0  0  0  0999 V2000
   -6.1363    5.5970   -1.6456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5776    6.4592   -0.8723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2078    7.6290   -1.3339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4648    6.3059    0.5795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7692    4.9837    0.8802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3998    3.9596    1.1738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4061    4.9483    0.8175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4299    4.0495    0.9804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1551    2.9404    0.0121 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9982    2.2449    0.4997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6552    1.3485   -0.5607 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4184    1.0676   -0.7429 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7741    0.8886   -1.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7652    0.4257   -0.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0395    0.2304   -0.6664 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0506   -0.2256    0.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7114   -0.4836    1.5079 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5046   -0.9513    2.5255 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0635   -2.2722    2.8418 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1477   -2.9973    3.3501 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6248   -4.3030    3.8739 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5960   -5.1294    4.4038 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7995   -2.2021    4.4347 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0329   -1.7487    3.9327 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9756   -1.0709    4.9664 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9589   -1.4976    5.8137 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4528   -0.1813    3.8329 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2482    0.9604    3.8224 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3419   -0.4207   -0.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6164   -0.1494   -1.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9285   -0.3454   -1.9984 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6317    0.2973   -2.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3259    0.4952   -1.9868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4322    0.9078   -2.8200 O   0  0  0  0  0  3  0  0  0  0  0  0
    1.1420    1.1232   -2.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2982    1.5776   -3.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0080    1.2980   -3.8382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7457    1.8316   -4.8662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1575    2.7237   -5.7548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9137    3.2673   -6.8065 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    3.0340   -5.5541 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7705    3.9356   -6.4457 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8725    2.4832   -4.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6830    0.2165   -0.3837 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2193   -0.9050   -1.0029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1762   -2.0107   -0.1331 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9078   -2.5224   -0.1028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8531   -3.5703    0.8281 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6318   -3.9010    1.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7498   -4.9335    1.9071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5542   -4.7666    0.2078 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2205   -5.4829    1.2117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4903   -4.3603   -0.9193 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8505   -4.2975   -2.1458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1862   -3.0526   -0.5897 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1529   -3.2654    0.3726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9713    0.7515   -0.9128 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0133   -0.1312   -0.6047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3048    2.0849   -0.2732 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2274    2.7355   -1.1498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0594    7.8724   -2.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8775    7.0827    1.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4835    6.2207    1.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4198    4.5915    1.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5423    3.5726    2.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7574    3.3836   -0.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0590    1.9554   -1.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4712    0.2373    0.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5593   -0.9926    2.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8239   -3.1458    2.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1159   -4.9012    3.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8732   -4.0696    4.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5897   -6.0360    4.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0772   -2.8477    5.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1658   -0.8509    4.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6638   -0.4332    5.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4993   -0.7026    6.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3769    0.0270    4.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5563    1.0709    2.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1182   -0.7803    0.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1505   -1.2621   -2.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8923    0.4936   -3.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4981    0.5720   -3.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7928    1.5795   -5.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5041    3.9168   -7.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7416    4.1810   -6.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9274    2.7302   -4.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8286   -0.0025    0.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5429   -1.6303    0.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2468   -3.3176    1.8081 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9420   -4.3180    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2234   -3.0199    1.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1307   -5.1517    2.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7746   -5.4414   -0.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1526   -5.1268    1.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2818   -5.1402   -0.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -5.0622   -2.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6731   -2.6780   -1.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0501   -3.4276   -0.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9417    0.9381   -2.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8095    0.3645   -0.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8935    1.8360    0.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6054    2.0888   -1.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 16 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 43  2  0
 11 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 48 51  1  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 53 55  1  0
 55 56  1  0
 44 57  1  0
 57 58  1  0
 57 59  1  0
 59 60  1  0
 59  9  1  0
 35 13  1  0
 43 36  1  0
 55 46  1  0
 33 15  1  0
 27 18  1  0
  3 61  1  0
  4 62  1  0
  4 63  1  0
  8 64  1  0
  8 65  1  0
  9 66  1  6
 11 67  1  6
 14 68  1  0
 18 69  1  6
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 21 71  1  0
 21 72  1  0
 22 73  1  0
 23 74  1  1
 24 75  1  0
 25 76  1  1
 26 77  1  0
 27 78  1  1
 28 79  1  0
 29 80  1  0
 31 81  1  0
 32 82  1  0
 37 83  1  0
 38 84  1  0
 40 85  1  0
 42 86  1  0
 43 87  1  0
 44 88  1  1
 46 89  1  1
 48 90  1  1
 49 91  1  0
 49 92  1  0
 50 93  1  0
 51 94  1  6
 52 95  1  0
 53 96  1  6
 54 97  1  0
 55 98  1  6
 56 99  1  0
 57100  1  6
 58101  1  0
 59102  1  1
 60103  1  0
M  CHG  1  34   1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Cyanidin 3-(6''-malonylsophoroside)-5-glucoside	HMDB

Chemical Formula

C₃₆H₄₃O₂₄

Average Molecular Weight

859.7122

Monoisotopic Molecular Weight

859.214427304

IUPAC Name

3-{[(2S,3R,4S,5S,6R)-6-{[(2-carboxyacetyl)oxy]methyl}-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium

Traditional Name

CAS Registry Number

63003-09-8

SMILES

OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](COC(=O)CC(O)=O)O[C@H]2OC2=CC3=C(C=C(O)C=C3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[O+]=C2C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C36H42O24/c37-8-19-24(45)27(48)30(51)34(57-19)55-17-5-12(39)4-16-13(17)6-18(32(54-16)11-1-2-14(40)15(41)3-11)56-36-33(60-35-31(52)28(49)25(46)20(9-38)58-35)29(50)26(47)21(59-36)10-53-23(44)7-22(42)43/h1-6,19-21,24-31,33-38,45-52H,7-10H2,(H3-,39,40,41,42,43)/p+1/t19-,20-,21-,24-,25-,26-,27+,28+,29+,30-,31-,33-,34-,35+,36-/m1/s1

InChI Key

ASCBTZBIOSPIRQ-DTYOCLMRSA-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-3-o-glycoside
Anthocyanidin-5-o-glycoside
Flavonoid-3-o-glycoside
3'-hydroxyflavonoid
4'-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Anthocyanidin
Phenolic glycoside
Disaccharide
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
Catechol
1-hydroxy-2-unsubstituted benzenoid
Phenol
1-hydroxy-4-unsubstituted benzenoid
1,3-dicarbonyl compound
Oxane
Monocyclic benzene moiety
Benzenoid
Dicarboxylic acid or derivatives
Heteroaromatic compound
Secondary alcohol
Carboxylic acid ester
Carboxylic acid
Carboxylic acid derivative
Polyol
Acetal
Organoheterocyclic compound
Oxacycle
Primary alcohol
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Alcohol
Organic oxygen compound
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0037981)
Cytoplasm (HMDB: HMDB0037981)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037981)

Source

Exogenous

Food

Food (HMDB: HMDB0037981)

Vegetable

Cabbage

Cauliflower (FooDB: FOOD00031)

Brassica

Brassicas (FooDB: FOOD00857)

Endogenous

Plant

Plant (HMDB: HMDB0037981)

Not Available

Nutrient (HMDB: HMDB0037981)

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
Water Solubility	3.9 g/L	ALOGPS
logP	-0.22	ALOGPS
logP	-4.1	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	3.29	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	22	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	395.11 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	196.31 m³·mol⁻¹	ChemAxon
Polarizability	80.01 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	263.091	30932474
DeepCCS	[M-H]-	261.374	30932474
DeepCCS	[M-2H]-	295.406	30932474
DeepCCS	[M+Na]+	269.211	30932474
AllCCS	[M+H]+	264.6	32859911
AllCCS	[M+H-H2O]+	264.8	32859911
AllCCS	[M+NH4]+	264.4	32859911
AllCCS	[M+Na]+	264.3	32859911
AllCCS	[M-H]-	265.3	32859911
AllCCS	[M+Na-2H]-	269.8	32859911
AllCCS	[M+HCOO]-	274.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cyanidin 3-(malonylsophoroside) 5-glucoside	OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](COC(=O)CC(O)=O)O[C@H]2OC2=CC3=C(C=C(O)C=C3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[O+]=C2C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O	7245.4	Standard polar	33892256
Cyanidin 3-(malonylsophoroside) 5-glucoside	OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](COC(=O)CC(O)=O)O[C@H]2OC2=CC3=C(C=C(O)C=C3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[O+]=C2C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O	6191.6	Standard non polar	33892256
Cyanidin 3-(malonylsophoroside) 5-glucoside	OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](COC(=O)CC(O)=O)O[C@H]2OC2=CC3=C(C=C(O)C=C3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[O+]=C2C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O	7465.6	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-(malonylsophoroside) 5-glucoside 10V, Positive-QTOF	splash10-03di-0100000090-d6995e959d741a29095e	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-(malonylsophoroside) 5-glucoside 20V, Positive-QTOF	splash10-03dl-0200000090-ef7e3ed70f9bf02cee11	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-(malonylsophoroside) 5-glucoside 40V, Positive-QTOF	splash10-03dj-8900001140-e415f4af89df9e24e4bb	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-(malonylsophoroside) 5-glucoside 10V, Negative-QTOF	splash10-0a4i-2200000090-4e37912bf1b061616062	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-(malonylsophoroside) 5-glucoside 20V, Negative-QTOF	splash10-0a4i-9700000060-f455594e4390996dfaf0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-(malonylsophoroside) 5-glucoside 40V, Negative-QTOF	splash10-052f-9600000000-45a353b51ab7b5c37dcd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-(malonylsophoroside) 5-glucoside 10V, Positive-QTOF	splash10-0002-0100219050-2cdc1f8803e384e3408b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-(malonylsophoroside) 5-glucoside 20V, Positive-QTOF	splash10-01oy-0300095010-3e25091768a212e7d0e2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-(malonylsophoroside) 5-glucoside 40V, Positive-QTOF	splash10-00ea-5340449710-bd6ba2ec09c135d1b657	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB017168

KNApSAcK ID

C00006841

Chemspider ID

30777222

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

126455742

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Cyanidin 3-(malonylsophoroside) 5-glucoside (HMDB0037981)

MOL for HMDB0037981 (Cyanidin 3-(malonylsophoroside) 5-glucoside)

3D MOL for HMDB0037981 (Cyanidin 3-(malonylsophoroside) 5-glucoside)

3D SDF for HMDB0037981 (Cyanidin 3-(malonylsophoroside) 5-glucoside)

3D-SDF for HMDB0037981 (Cyanidin 3-(malonylsophoroside) 5-glucoside)

PDB for HMDB0037981 (Cyanidin 3-(malonylsophoroside) 5-glucoside)

3D PDB for HMDB0037981 (Cyanidin 3-(malonylsophoroside) 5-glucoside)

SMILES for HMDB0037981 (Cyanidin 3-(malonylsophoroside) 5-glucoside)

INCHI for HMDB0037981 (Cyanidin 3-(malonylsophoroside) 5-glucoside)

Structure for HMDB0037981 (Cyanidin 3-(malonylsophoroside) 5-glucoside)

3D Structure for HMDB0037981 (Cyanidin 3-(malonylsophoroside) 5-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra

NMR Spectra