MiMeDB: Showing metabocard for Amylopectin (MMDBc0000298)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2020-10-28 17:47:04 UTC

Update Date

2024-04-30 19:31:46 UTC

Metabolite ID

MMDBc0000298

Metabolite Identification

Common Name

Amylopectin

Description

Amylopectin is a highly branched polymer of glucose found in plants. It is one of the two components of starch, the other being amylose. It is insoluble in water. Glucose units are linked in a linear way with Œ±(1‚Üí4) bonds. Branching takes place with Œ±(1‚Üí6) bonds occurring every 24 to 30 glucose units. Its counterpart in animals is glycogen which has the same composition and structure, but with more extensive branching that occurs every 8 to 12 glucose units. Starch is made of about 80% amylopectin. Amylopectin is highly branched, being formed of 2 000 to 200 000 glucose units. Its inner chains are formed of 20-24 glucose subunits. The glucose residues are linked through alpha-1,4 glycosidic linkages (Wikipedia ).

Structure

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

HMDB03255.mol
  Mrv0541 02231219402D          

 56 60  0  0  0  0            999 V2000
   -4.6439    2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6439    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9294    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2150    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2150    2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9294    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2150    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2150   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5009   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7847   -0.4134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7864    0.4131    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5005    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7867   -2.0623    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7868   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0723   -3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3579   -2.8877    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3570   -2.0634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0722   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3570    1.6505    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3571    0.8256    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0725    0.4123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.8259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7860    1.6506    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0714    2.0631    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2148    1.6507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2153    0.8253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9291    0.4132    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6437    0.8255    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6439    1.6505    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9296    2.0632    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5004    2.0631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5009   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0723   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3566   -3.3002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    0.4131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    2.0630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3581    0.4130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    2.8882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9294   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9294    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3584    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3584    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719    0.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9294    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5012   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0722   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007    0.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9291   -0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3584    2.0630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0714    2.8881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3584    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3577   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007   -0.4112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6433   -0.8242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  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  7  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 19 20  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 19  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 25  1  0  0  0  0
 23 31  1  6  0  0  0
 25 31  1  6  0  0  0
  9 32  1  6  0  0  0
 13 32  1  6  0  0  0
 15 33  1  6  0  0  0
 16 34  1  6  0  0  0
 20 35  1  6  0  0  0
 19 36  1  6  0  0  0
 28 37  1  6  0  0  0
 30 38  1  6  0  0  0
 12 39  1  6  0  0  0
  8 40  1  6  0  0  0
  6 41  1  6  0  0  0
  2 42  1  6  0  0  0
  1 43  1  1  0  0  0
  4 39  1  1  0  0  0
  5 44  1  1  0  0  0
 11 45  1  1  0  0  0
  7 46  1  1  0  0  0
 14 47  1  1  0  0  0
 18 48  1  1  0  0  0
 22 49  1  1  0  0  0
 27 50  1  1  0  0  0
 29 51  1  1  0  0  0
 24 52  1  1  0  0  0
 42 53  1  0  0  0  0
 45 35  1  0  0  0  0
 48 54  1  0  0  0  0
 49 55  1  0  0  0  0
 50 56  1  0  0  0  0
M  END

HMDB0003255
     RDKit          3D
Amylopectin
108112  0  0  0  0  0  0  0  0999 V2000
    7.7340    3.3091   -1.3549 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5668    2.2872   -0.8875 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7224    1.1784   -0.2658 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8419    0.6382   -1.1921 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9800   -0.2370   -0.6011 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7118    0.2273   -0.3789 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7015   -0.4558   -1.0098 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9471    0.3424   -2.0205 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7343    0.4661   -3.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9743   -0.7908   -3.8501 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7719   -0.2933   -2.3339 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7996   -0.2146   -1.3314 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0454    0.9264   -1.4203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2994    0.8216   -1.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0310    0.2024   -0.3544 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7188   -1.0798   -0.0431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4769   -1.7039    0.8928 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4945   -2.4074    0.2478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4667   -3.7608    0.5474 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3474   -4.5232   -0.7544 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4163   -3.8710   -1.7254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4865   -4.6303   -2.9163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0325   -5.8303   -0.4679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1475   -6.4237    0.1181 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2593   -6.3798   -0.7456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5585   -5.7548    1.4029 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7373   -6.3584    1.8345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7605   -4.2500    1.1952 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9833   -3.6687    2.4166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1498   -0.7657    1.8689 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3007   -0.2417    1.2993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2153    0.4191    2.1548 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0021   -0.0370    2.6689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0514    1.1387    0.8497 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1134    2.0156    0.7208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6840    3.3444    0.6456 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1535    3.9397   -0.5016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3652    4.5894   -0.3558 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7682    5.1394   -1.7069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9904    5.8111   -1.6324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2727    5.7548    0.6074 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4970    5.8526    1.2512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2230    5.5039    1.6721 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9897    5.8867    1.1463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1865    4.0228    1.9035 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4220    3.5123    2.2922 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4982   -0.2634    0.0238 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8405    1.0134    0.4564 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7481   -1.1462   -0.0957 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3884   -2.3930   -0.5780 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4943   -0.8179    0.7044 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1995   -0.0424    1.7957 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9632   -1.1452    0.5669 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0815   -1.9598   -0.5836 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1509    0.6247    1.5189 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8831   -1.1261   -1.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2245   -1.2787   -1.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7044    1.3857   -1.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6353    1.0511   -3.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1417    1.0236   -4.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4233   -0.9757   -4.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1162   -1.0837   -1.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6949    1.8823   -1.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6513    0.3838   -2.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1178    0.1669   -0.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8960   -2.4428    1.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6248   -3.9481    1.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3656   -4.5280   -1.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8387   -2.8781   -1.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3768   -3.8097   -1.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4359   -4.9206   -3.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9733   -7.4880    0.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9966   -6.8255   -0.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7644   -5.9437    2.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3933   -5.7104    2.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5800   -4.1405    0.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7372   -3.0383    2.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3016   -1.2796    2.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8799   -0.9276    0.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7567    1.0758    2.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0718    1.6620    0.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5822    3.3628    0.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1655    3.8625   -0.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9430    4.2507   -2.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9994    5.7753   -2.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0264    6.5406   -2.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0244    6.6562    0.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9553    6.6668    0.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4139    6.0855    2.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5952    6.6628    1.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4715    3.8067    2.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5481    2.5769    1.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8637   -0.7337    0.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7837    1.1254    1.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1171   -1.2815    0.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4116   -2.5056   -0.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HMDB03255.mol
  Mrv0541 02231219402D          

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M  END
> <DATABASE_ID>
MMDBc0000298

> <DATABASE_NAME>
MIME

> <SMILES>
OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](OC[C@H]3O[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]4CO)[C@H](O)[C@@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C30H52O26/c31-1-6-11(35)13(37)19(43)28(50-6)55-24-9(4-34)52-27(21(45)16(24)40)48-5-10-25(56-29-20(44)14(38)12(36)7(2-32)51-29)17(41)22(46)30(53-10)54-23-8(3-33)49-26(47)18(42)15(23)39/h6-47H,1-5H2/t6-,7-,8-,9-,10-,11-,12-,13+,14+,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26+,27+,28-,29-,30-/m1/s1

> <INCHI_KEY>
WMGFVAGNIYUEEP-WUYNJSITSA-N

> <FORMULA>
C30H52O26

> <MOLECULAR_WEIGHT>
828.7183

> <EXACT_MASS>
828.274681836

> <JCHEM_ACCEPTOR_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
76.06481078526879

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
17

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6S)-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-3-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methoxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-2.60

> <JCHEM_LOGP>
-10.015881800666666

> <ALOGPS_LOGS>
-0.52

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.793480698848724

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.170788226761134

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6854791761347396

> <JCHEM_POLAR_SURFACE_AREA>
426.98000000000013

> <JCHEM_REFRACTIVITY>
165.57660000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.48e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
amylopectin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0003255
     RDKit          3D
Amylopectin
108112  0  0  0  0  0  0  0  0999 V2000
    7.7340    3.3091   -1.3549 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7015   -0.4558   -1.0098 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.2245   -1.2787   -1.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6353    1.0511   -3.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4233   -0.9757   -4.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3656   -4.5280   -1.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8387   -2.8781   -1.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3768   -3.8097   -1.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4359   -4.9206   -3.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9733   -7.4880    0.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9966   -6.8255   -0.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3933   -5.7104    2.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5800   -4.1405    0.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7372   -3.0383    2.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9994    5.7753   -2.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4116   -2.5056   -0.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5026    0.0197   -0.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5869   -0.1036    2.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: HMDB03255.mol                                     
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      -8.669   5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.669   3.850   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -7.335   3.080   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -6.001   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.001   5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.335   6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.001   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.001  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.668  -1.540   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -3.331  -0.772   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -3.335   0.771   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.668   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.335  -3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.335  -5.390   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.002  -6.160   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.668  -5.390   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.666  -3.852   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -2.001  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.666   3.081   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.667   1.541   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.002   0.770   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       3.334   1.542   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.334   3.081   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.000   3.851   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.001   3.081   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       6.002   1.541   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       7.334   0.771   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.668   1.541   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.669   3.081   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.335   3.851   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       4.667   3.851   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -4.668  -3.080   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -2.002  -7.700   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       0.666  -6.160   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -0.667   0.771   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -0.667   3.851   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      10.002   0.771   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       7.335   5.391   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -4.668   3.080   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -7.335  -1.540   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -7.335   7.700   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0     -10.002   3.080   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0     -10.002   6.160   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -4.668   6.160   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -2.001   1.541   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -7.335   1.540   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -4.669  -6.160   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -2.001  -1.540   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       4.668   0.772   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       7.334  -0.769   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      10.002   3.851   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       2.000   5.391   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0     -10.002   1.540   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -0.668  -0.770   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       4.668  -0.768   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       8.667  -1.539   0.000  0.00  0.00           O+0
CONECT    1    2    6   43                                                  
CONECT    2    1    3   42                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   39                                                  
CONECT    5    4    6   44                                                  
CONECT    6    5    1   41                                                  
CONECT    7    8   12   46                                                  
CONECT    8    7    9   40                                                  
CONECT    9    8   10   32                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   45                                                  
CONECT   12   11    7   39                                                  
CONECT   13   14   18   32                                                  
CONECT   14   13   15   47                                                  
CONECT   15   14   16   33                                                  
CONECT   16   15   17   34                                                  
CONECT   17   16   18                                                       
CONECT   18   17   13   48                                                  
CONECT   19   20   24   36                                                  
CONECT   20   19   21   35                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   49                                                  
CONECT   23   22   24   31                                                  
CONECT   24   23   19   52                                                  
CONECT   25   26   30   31                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   50                                                  
CONECT   28   27   29   37                                                  
CONECT   29   28   30   51                                                  
CONECT   30   29   25   38                                                  
CONECT   31   23   25                                                       
CONECT   32    9   13                                                       
CONECT   33   15                                                            
CONECT   34   16                                                            
CONECT   35   20   45                                                       
CONECT   36   19                                                            
CONECT   37   28                                                            
CONECT   38   30                                                            
CONECT   39   12    4                                                       
CONECT   40    8                                                            
CONECT   41    6                                                            
CONECT   42    2   53                                                       
CONECT   43    1                                                            
CONECT   44    5                                                            
CONECT   45   11   35                                                       
CONECT   46    7                                                            
CONECT   47   14                                                            
CONECT   48   18   54                                                       
CONECT   49   22   55                                                       
CONECT   50   27   56                                                       
CONECT   51   29                                                            
CONECT   52   24                                                            
CONECT   53   42                                                            
CONECT   54   48                                                            
CONECT   55   49                                                            
CONECT   56   50                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  120    0
END

COMPND    HMDB0003255
HETATM    1  O1  UNL     1       7.734   3.309  -1.355  1.00  0.00           O  
HETATM    2  C1  UNL     1       8.567   2.287  -0.887  1.00  0.00           C  
HETATM    3  C2  UNL     1       7.722   1.178  -0.266  1.00  0.00           C  
HETATM    4  O2  UNL     1       6.842   0.638  -1.192  1.00  0.00           O  
HETATM    5  C3  UNL     1       5.980  -0.237  -0.601  1.00  0.00           C  
HETATM    6  O3  UNL     1       4.712   0.227  -0.379  1.00  0.00           O  
HETATM    7  C4  UNL     1       3.702  -0.456  -1.010  1.00  0.00           C  
HETATM    8  C5  UNL     1       2.947   0.342  -2.020  1.00  0.00           C  
HETATM    9  C6  UNL     1       3.734   0.466  -3.335  1.00  0.00           C  
HETATM   10  O4  UNL     1       3.974  -0.791  -3.850  1.00  0.00           O  
HETATM   11  O5  UNL     1       1.772  -0.293  -2.334  1.00  0.00           O  
HETATM   12  C7  UNL     1       0.800  -0.215  -1.331  1.00  0.00           C  
HETATM   13  O6  UNL     1       0.045   0.926  -1.420  1.00  0.00           O  
HETATM   14  C8  UNL     1      -1.299   0.822  -1.501  1.00  0.00           C  
HETATM   15  C9  UNL     1      -2.031   0.202  -0.354  1.00  0.00           C  
HETATM   16  O7  UNL     1      -1.719  -1.080  -0.043  1.00  0.00           O  
HETATM   17  C10 UNL     1      -2.477  -1.704   0.893  1.00  0.00           C  
HETATM   18  O8  UNL     1      -3.495  -2.407   0.248  1.00  0.00           O  
HETATM   19  C11 UNL     1      -3.467  -3.761   0.547  1.00  0.00           C  
HETATM   20  C12 UNL     1      -3.347  -4.523  -0.754  1.00  0.00           C  
HETATM   21  C13 UNL     1      -2.416  -3.871  -1.725  1.00  0.00           C  
HETATM   22  O9  UNL     1      -2.487  -4.630  -2.916  1.00  0.00           O  
HETATM   23  O10 UNL     1      -3.032  -5.830  -0.468  1.00  0.00           O  
HETATM   24  C14 UNL     1      -4.147  -6.424   0.118  1.00  0.00           C  
HETATM   25  O11 UNL     1      -5.259  -6.380  -0.746  1.00  0.00           O  
HETATM   26  C15 UNL     1      -4.559  -5.755   1.403  1.00  0.00           C  
HETATM   27  O12 UNL     1      -5.737  -6.358   1.835  1.00  0.00           O  
HETATM   28  C16 UNL     1      -4.761  -4.250   1.195  1.00  0.00           C  
HETATM   29  O13 UNL     1      -4.983  -3.669   2.417  1.00  0.00           O  
HETATM   30  C17 UNL     1      -3.150  -0.766   1.869  1.00  0.00           C  
HETATM   31  O14 UNL     1      -4.301  -0.242   1.299  1.00  0.00           O  
HETATM   32  C18 UNL     1      -2.215   0.419   2.155  1.00  0.00           C  
HETATM   33  O15 UNL     1      -1.002  -0.037   2.669  1.00  0.00           O  
HETATM   34  C19 UNL     1      -2.051   1.139   0.850  1.00  0.00           C  
HETATM   35  O16 UNL     1      -3.113   2.016   0.721  1.00  0.00           O  
HETATM   36  C20 UNL     1      -2.684   3.344   0.646  1.00  0.00           C  
HETATM   37  O17 UNL     1      -3.154   3.940  -0.502  1.00  0.00           O  
HETATM   38  C21 UNL     1      -4.365   4.589  -0.356  1.00  0.00           C  
HETATM   39  C22 UNL     1      -4.768   5.139  -1.707  1.00  0.00           C  
HETATM   40  O18 UNL     1      -5.990   5.811  -1.632  1.00  0.00           O  
HETATM   41  C23 UNL     1      -4.273   5.755   0.607  1.00  0.00           C  
HETATM   42  O19 UNL     1      -5.497   5.853   1.251  1.00  0.00           O  
HETATM   43  C24 UNL     1      -3.223   5.504   1.672  1.00  0.00           C  
HETATM   44  O20 UNL     1      -1.990   5.887   1.146  1.00  0.00           O  
HETATM   45  C25 UNL     1      -3.186   4.023   1.903  1.00  0.00           C  
HETATM   46  O21 UNL     1      -4.422   3.512   2.292  1.00  0.00           O  
HETATM   47  C26 UNL     1       1.498  -0.263   0.024  1.00  0.00           C  
HETATM   48  O22 UNL     1       1.841   1.013   0.456  1.00  0.00           O  
HETATM   49  C27 UNL     1       2.748  -1.146  -0.096  1.00  0.00           C  
HETATM   50  O23 UNL     1       2.388  -2.393  -0.578  1.00  0.00           O  
HETATM   51  C28 UNL     1       6.494  -0.818   0.704  1.00  0.00           C  
HETATM   52  O24 UNL     1       6.199  -0.042   1.796  1.00  0.00           O  
HETATM   53  C29 UNL     1       7.963  -1.145   0.567  1.00  0.00           C  
HETATM   54  O25 UNL     1       8.081  -1.960  -0.584  1.00  0.00           O  
HETATM   55  C30 UNL     1       8.688   0.157   0.293  1.00  0.00           C  
HETATM   56  O26 UNL     1       9.151   0.625   1.519  1.00  0.00           O  
HETATM   57  H1  UNL     1       6.789   3.132  -1.112  1.00  0.00           H  
HETATM   58  H2  UNL     1       9.251   1.913  -1.661  1.00  0.00           H  
HETATM   59  H3  UNL     1       9.178   2.709  -0.059  1.00  0.00           H  
HETATM   60  H4  UNL     1       7.135   1.692   0.546  1.00  0.00           H  
HETATM   61  H5  UNL     1       5.883  -1.126  -1.294  1.00  0.00           H  
HETATM   62  H6  UNL     1       4.225  -1.279  -1.588  1.00  0.00           H  
HETATM   63  H7  UNL     1       2.704   1.386  -1.673  1.00  0.00           H  
HETATM   64  H8  UNL     1       4.635   1.051  -3.123  1.00  0.00           H  
HETATM   65  H9  UNL     1       3.142   1.024  -4.087  1.00  0.00           H  
HETATM   66  H10 UNL     1       3.423  -0.976  -4.654  1.00  0.00           H  
HETATM   67  H11 UNL     1       0.116  -1.084  -1.359  1.00  0.00           H  
HETATM   68  H12 UNL     1      -1.695   1.882  -1.575  1.00  0.00           H  
HETATM   69  H13 UNL     1      -1.651   0.384  -2.489  1.00  0.00           H  
HETATM   70  H14 UNL     1      -3.118   0.167  -0.686  1.00  0.00           H  
HETATM   71  H15 UNL     1      -1.896  -2.443   1.501  1.00  0.00           H  
HETATM   72  H16 UNL     1      -2.625  -3.948   1.238  1.00  0.00           H  
HETATM   73  H17 UNL     1      -4.366  -4.528  -1.227  1.00  0.00           H  
HETATM   74  H18 UNL     1      -2.839  -2.878  -1.990  1.00  0.00           H  
HETATM   75  H19 UNL     1      -1.377  -3.810  -1.366  1.00  0.00           H  
HETATM   76  H20 UNL     1      -3.436  -4.921  -3.001  1.00  0.00           H  
HETATM   77  H21 UNL     1      -3.973  -7.488   0.340  1.00  0.00           H  
HETATM   78  H22 UNL     1      -5.997  -6.826  -0.226  1.00  0.00           H  
HETATM   79  H23 UNL     1      -3.764  -5.944   2.145  1.00  0.00           H  
HETATM   80  H24 UNL     1      -6.393  -5.710   2.190  1.00  0.00           H  
HETATM   81  H25 UNL     1      -5.580  -4.140   0.472  1.00  0.00           H  
HETATM   82  H26 UNL     1      -5.737  -3.038   2.365  1.00  0.00           H  
HETATM   83  H27 UNL     1      -3.302  -1.280   2.816  1.00  0.00           H  
HETATM   84  H28 UNL     1      -4.880  -0.928   0.899  1.00  0.00           H  
HETATM   85  H29 UNL     1      -2.757   1.076   2.855  1.00  0.00           H  
HETATM   86  H30 UNL     1      -0.968   0.299   3.620  1.00  0.00           H  
HETATM   87  H31 UNL     1      -1.072   1.662   0.864  1.00  0.00           H  
HETATM   88  H32 UNL     1      -1.582   3.363   0.700  1.00  0.00           H  
HETATM   89  H33 UNL     1      -5.165   3.862  -0.058  1.00  0.00           H  
HETATM   90  H34 UNL     1      -4.943   4.251  -2.361  1.00  0.00           H  
HETATM   91  H35 UNL     1      -3.999   5.775  -2.164  1.00  0.00           H  
HETATM   92  H36 UNL     1      -6.026   6.541  -2.278  1.00  0.00           H  
HETATM   93  H37 UNL     1      -4.024   6.656   0.013  1.00  0.00           H  
HETATM   94  H38 UNL     1      -5.955   6.667   0.931  1.00  0.00           H  
HETATM   95  H39 UNL     1      -3.414   6.086   2.589  1.00  0.00           H  
HETATM   96  H40 UNL     1      -1.595   6.663   1.620  1.00  0.00           H  
HETATM   97  H41 UNL     1      -2.471   3.807   2.709  1.00  0.00           H  
HETATM   98  H42 UNL     1      -4.548   2.577   1.984  1.00  0.00           H  
HETATM   99  H43 UNL     1       0.864  -0.734   0.774  1.00  0.00           H  
HETATM  100  H44 UNL     1       1.784   1.125   1.437  1.00  0.00           H  
HETATM  101  H45 UNL     1       3.117  -1.282   0.936  1.00  0.00           H  
HETATM  102  H46 UNL     1       1.412  -2.506  -0.495  1.00  0.00           H  
HETATM  103  H47 UNL     1       5.965  -1.800   0.850  1.00  0.00           H  
HETATM  104  H48 UNL     1       6.123  -0.600   2.604  1.00  0.00           H  
HETATM  105  H49 UNL     1       8.354  -1.701   1.420  1.00  0.00           H  
HETATM  106  H50 UNL     1       8.978  -2.375  -0.640  1.00  0.00           H  
HETATM  107  H51 UNL     1       9.503   0.020  -0.442  1.00  0.00           H  
HETATM  108  H52 UNL     1       9.587  -0.104   2.039  1.00  0.00           H  
CONECT    1    2   57
CONECT    2    3   58   59
CONECT    3    4   55   60
CONECT    4    5
CONECT    5    6   51   61
CONECT    6    7
CONECT    7    8   49   62
CONECT    8    9   11   63
CONECT    9   10   64   65
CONECT   10   66
CONECT   11   12
CONECT   12   13   47   67
CONECT   13   14
CONECT   14   15   68   69
CONECT   15   16   34   70
CONECT   16   17
CONECT   17   18   30   71
CONECT   18   19
CONECT   19   20   28   72
CONECT   20   21   23   73
CONECT   21   22   74   75
CONECT   22   76
CONECT   23   24
CONECT   24   25   26   77
CONECT   25   78
CONECT   26   27   28   79
CONECT   27   80
CONECT   28   29   81
CONECT   29   82
CONECT   30   31   32   83
CONECT   31   84
CONECT   32   33   34   85
CONECT   33   86
CONECT   34   35   87
CONECT   35   36
CONECT   36   37   45   88
CONECT   37   38
CONECT   38   39   41   89
CONECT   39   40   90   91
CONECT   40   92
CONECT   41   42   43   93
CONECT   42   94
CONECT   43   44   45   95
CONECT   44   96
CONECT   45   46   97
CONECT   46   98
CONECT   47   48   49   99
CONECT   48  100
CONECT   49   50  101
CONECT   50  102
CONECT   51   52   53  103
CONECT   52  104
CONECT   53   54   55  105
CONECT   54  106
CONECT   55   56  107
CONECT   56  108
END

HMDB0003255
     RDKit          3D
Amylopectin
108112  0  0  0  0  0  0  0  0999 V2000
    7.7340    3.3091   -1.3549 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5668    2.2872   -0.8875 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7224    1.1784   -0.2658 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8419    0.6382   -1.1921 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9800   -0.2370   -0.6011 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7118    0.2273   -0.3789 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7015   -0.4558   -1.0098 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9471    0.3424   -2.0205 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7343    0.4661   -3.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9743   -0.7908   -3.8501 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7719   -0.2933   -2.3339 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7996   -0.2146   -1.3314 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0454    0.9264   -1.4203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2994    0.8216   -1.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0310    0.2024   -0.3544 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7188   -1.0798   -0.0431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4769   -1.7039    0.8928 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4945   -2.4074    0.2478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4667   -3.7608    0.5474 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3474   -4.5232   -0.7544 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4163   -3.8710   -1.7254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4865   -4.6303   -2.9163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0325   -5.8303   -0.4679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1475   -6.4237    0.1181 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2593   -6.3798   -0.7456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5585   -5.7548    1.4029 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7373   -6.3584    1.8345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7605   -4.2500    1.1952 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9833   -3.6687    2.4166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1498   -0.7657    1.8689 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3007   -0.2417    1.2993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2153    0.4191    2.1548 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0021   -0.0370    2.6689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0514    1.1387    0.8497 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1134    2.0156    0.7208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6840    3.3444    0.6456 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1535    3.9397   -0.5016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3652    4.5894   -0.3558 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7682    5.1394   -1.7069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9904    5.8111   -1.6324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2727    5.7548    0.6074 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4970    5.8526    1.2512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2230    5.5039    1.6721 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9897    5.8867    1.1463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1865    4.0228    1.9035 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4220    3.5123    2.2922 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4982   -0.2634    0.0238 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8405    1.0134    0.4564 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7481   -1.1462   -0.0957 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3884   -2.3930   -0.5780 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4943   -0.8179    0.7044 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1995   -0.0424    1.7957 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9632   -1.1452    0.5669 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0815   -1.9598   -0.5836 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6880    0.1572    0.2934 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1509    0.6247    1.5189 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7885    3.1317   -1.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2512    1.9126   -1.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1783    2.7094   -0.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1352    1.6921    0.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8831   -1.1261   -1.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2245   -1.2787   -1.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7044    1.3857   -1.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6353    1.0511   -3.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1417    1.0236   -4.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4233   -0.9757   -4.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1162   -1.0837   -1.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6949    1.8823   -1.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6513    0.3838   -2.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1178    0.1669   -0.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8960   -2.4428    1.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6248   -3.9481    1.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3656   -4.5280   -1.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8387   -2.8781   -1.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3768   -3.8097   -1.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4359   -4.9206   -3.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9733   -7.4880    0.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9966   -6.8255   -0.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7644   -5.9437    2.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3933   -5.7104    2.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5800   -4.1405    0.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7372   -3.0383    2.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3016   -1.2796    2.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8799   -0.9276    0.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7567    1.0758    2.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9684    0.2991    3.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    1.6620    0.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5822    3.3628    0.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1655    3.8625   -0.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9430    4.2507   -2.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9994    5.7753   -2.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0264    6.5406   -2.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0244    6.6562    0.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9553    6.6668    0.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4139    6.0855    2.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5952    6.6628    1.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4715    3.8067    2.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5481    2.5769    1.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8637   -0.7337    0.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7837    1.1254    1.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1171   -1.2815    0.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4116   -2.5056   -0.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9649   -1.8002    0.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1234   -0.6002    2.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3545   -1.7014    1.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9777   -2.3753   -0.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5026    0.0197   -0.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5869   -0.1036    2.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  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
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 17 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
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M  END

Synonyms

Value	Source
Amylopectine	HMDB

Molecular Formula

C₃₀H₅₂O₂₆

Average Mass

828.7183

Monoisotopic Mass

828.274681836

IUPAC Name

(2R,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6S)-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-3-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methoxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

amylopectin

CAS Registry Number

9037-22-3

SMILES

OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](OC[C@H]3O[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]4CO)[C@H](O)[C@@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C30H52O26/c31-1-6-11(35)13(37)19(43)28(50-6)55-24-9(4-34)52-27(21(45)16(24)40)48-5-10-25(56-29-20(44)14(38)12(36)7(2-32)51-29)17(41)22(46)30(53-10)54-23-8(3-33)49-26(47)18(42)15(23)39/h6-47H,1-5H2/t6-,7-,8-,9-,10-,11-,12-,13+,14+,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26+,27+,28-,29-,30-/m1/s1

InChI Key

WMGFVAGNIYUEEP-WUYNJSITSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Oligosaccharides

Alternative Parents

Substituents

Oligosaccharide
O-glycosyl compound
Glycosyl compound
Oxane
Secondary alcohol
Hemiacetal
Oxacycle
Organoheterocyclic compound
Polyol
Acetal
Hydrocarbon derivative
Primary alcohol
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

polysaccharide derivative (CHEBI:28057 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	248 g/L	ALOGPS
logP	-2.6	ALOGPS
logP	-10	ChemAxon
logS	-0.52	ALOGPS
pKa (Strongest Acidic)	11.17	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	26	ChemAxon
Hydrogen Donor Count	17	ChemAxon
Polar Surface Area	426.98 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	165.58 m³·mol⁻¹	ChemAxon
Polarizability	76.06 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01ot-0200109050-1fffec2b84c1b7a333de	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0401159010-e3eceadd6ec627aae902	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0gwk-0901465210-d66fc5ebec96fb33bfd8	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0ar1-0302036490-553d6c95b62f7f6fdbee	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a6s-3903228260-91327c895506a02a1c06	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0fba-2911083100-a241a0c514458b1ef96b	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00or-1000001970-50b8ed54f75b4dddf13f	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-05r0-7100003930-4c5f1e1132750262be2a	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0pvi-9411152500-5e494f16f5433108ca74	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01ta-0200003190-eb1fb8ba8580a968ef71	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0401-1602208980-ac0df4c87a6785e71fc8	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05r3-9202110300-05250a4e0cdf783ed335	2021-09-23	View Spectrum
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-25	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces
Neuron
Skeletal Muscle

Tissue Locations

Neuron
Skeletal Muscle

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0008370	Amylopectin	Maltotriose	Not Available		VMH	30371894

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Bacteroidetes	38	Human feces; Human stool; Human urine; Human saliva; Human	Microbial culture; Metabolic reconstruction
Bacteria	Firmicutes	68	Human stool; Human ; Human feces; Human supragingival plaque; Human urine; Human sputum; Human subgingival plaque; Human saliva; Human mucosa; Human vaginal fluid	Microbial culture; Metabolic reconstruction
Bacteria	Actinobacteria	27	Human ; Human feces; Human mucosa; Human saliva; Human supragingival plaque; Human stool	Microbial culture; Metabolic reconstruction
Bacteria	Deinococcus-thermus	2		Microbial culture
Archaea	Crenarchaeota	1		Microbial culture
Bacteria	Chloroflexi	1		Microbial culture
Bacteria	Spirochaetes	1		Microbial culture
Eukaryota/Fungi	Ascomycota	1	Human feces	Microbial culture
Bacteria	Proteobacteria	1		Microbial culture
Eukaryota	Parabasalia	1		Microbial culture

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified				HMDB
Human Neuron	Detected but not Quantified	Not Specified	Not Specified	Normal	HMDB	34986597
Human Skeletal muscle	Detected but not Quantified	Not Specified	Not Specified	Normal	HMDB	34986597

External Links

HMDB ID

HMDB0003255

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB023132

KNApSAcK ID

Not Available

Chemspider ID

388347

KEGG Compound ID

C00317

BioCyc ID

CPD-7043

BiGG ID

Not Available

Wikipedia Link

Amylopectin

METLIN ID

3696

PubChem Compound

439207

PDB ID

Not Available

ChEBI ID

28057

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Yoshikawa H, Dyck PJ, Poduslo JF, Giannini C: Polyglucosan body axonal enlargement increases myelin spiral length but not lamellar number. J Neurol Sci. 1990 Aug;98(1):107-17. doi: 10.1016/0022-510x(90)90186-q. [PubMed:2230827 ]
Mishler JM, Ricketts CR, Parkhouse EJ: The catabolism of low molecular weight-hydroxyethylated amylopectin in man. III. Further degradation of excreted polymer fragments. Int J Clin Pharmacol Ther Toxicol. 1980 Mar;18(3):120-1. [PubMed:6155356 ]
Mishler JM, Ricketts CR, Parkhouse EJ, Borberg H, Gross R: The catabolism of low molecular weight-hydroxyethylated amylopectin in man. II. Changes in the urinary molecular profiles. Int J Clin Pharmacol Ther Toxicol. 1980 Jan;18(1):5-9. [PubMed:7364532 ]
Giuffre B, Parini R, Rizzuti T, Morandi L, van Diggelen OP, Bruno C, Giuffre M, Corsello G, Mosca F: Severe neonatal onset of glycogenosis type IV: clinical and laboratory findings leading to diagnosis in two siblings. J Inherit Metab Dis. 2004;27(5):609-19. doi: 10.1023/b:boli.0000042980.45692.bb. [PubMed:15669676 ]
Miladi MI, Feki I, Choyakh F, Ben Hmida M, Zouari N, Mhiri C: Polysaccharide storage myopathy--case report and literature review. Clin Neuropathol. 2005 May-Jun;24(3):126-32. [PubMed:15943164 ]

Showing metabocard for Amylopectin (MMDBc0000298)

MOL for #<Metabolite:0x00007fecfe44aac8>

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