MiMeDB: Showing metabocard for Dextrin (MMDBc0000300)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2020-10-28 17:47:09 UTC

Update Date

2024-04-30 19:31:46 UTC

Metabolite ID

MMDBc0000300

Metabolite Identification

Common Name

Dextrin

Description

Dextrin, derived from dextrose (glucose), is a low-molecular-weight polysaccharide produced from the hydrolysis of starch or glycogen using enzymes such as amylases or via malting/mashing. Dextrin or dextrins are mixtures of polymers of D-glucose units linked by Œ±-(1‚Üí4) or Œ±-(1‚Üí6) glycosidic bonds. Dextrin is used in adhesives and sizing agents for the textile and paper industry. It is also used in many glue products due to its adhesive properties. Three forms of dextrins are now available; white dextrins, yellow (or canary) dextrins, and British gums (PMID: 19215668 ). Yellow dextrins are used s water-soluble glues and as printing thickeners or binders in paint. White dextrins are used as crispness enhancers in food batters, coatings and glazes. White dextrin is also used as a thickening and binding agent in pharmaceuticals and paper coatings. Dextrin is considered a prebiotic as it promotes healthy intestinal flora (PMID: 22429361 ). Dextrin has been reported to help maintain healthy cholesterol levels by reducing triglycerides (PMID: 16457989 ). Moreover, it eliminates wastes from the body through increased bowel movement frequency (PMID: 23326148 ). Dextrin can be used in combination with other dietary fibers to reduce the glycemic load of a meal, thereby helping to maintain healthy blood sugar levels (PMID: 19126874 , 25024710 ).

Structure

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


  Mrv0541 02231220532D          

 34 36  0  0  1  0            999 V2000
   18.2744   -7.7138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5598   -5.6512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5598   -8.9514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1309   -5.6512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7033   -9.3639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1309   -6.4763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1309   -8.1263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5598  -10.6014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5598   -4.0012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1309   -3.1762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7019   -4.0012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9889  -11.4264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7033   -6.8888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4178  -10.6014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7033   -7.7138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7019   -6.4763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5598   -6.4763    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8453   -6.8888    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8453   -7.7138    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.2744   -6.8888    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.5598   -8.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2744   -9.3639    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8453   -5.2387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2744  -10.1889    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.9889   -8.9514    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8453   -4.4137    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.1309   -4.0012    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.4164   -4.4137    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.9889  -10.6014    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.4164   -5.2387    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.9889   -6.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7033  -10.1889    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.9889   -8.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7019   -5.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
 17  2  1  6  0  0  0
  2 23  1  0  0  0  0
  3 21  1  0  0  0  0
 22  3  1  6  0  0  0
  4 23  1  0  0  0  0
  4 30  1  0  0  0  0
  5 25  1  0  0  0  0
  5 32  1  0  0  0  0
 18  6  1  1  0  0  0
 19  7  1  6  0  0  0
 24  8  1  1  0  0  0
 26  9  1  1  0  0  0
 27 10  1  6  0  0  0
 28 11  1  1  0  0  0
 29 12  1  6  0  0  0
 13 31  1  0  0  0  0
 32 14  1  6  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 19 21  1  0  0  0  0
 20 31  1  1  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 29  1  0  0  0  0
 25 33  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 30  1  0  0  0  0
 29 32  1  0  0  0  0
 30 34  1  6  0  0  0
M  END

HMDB0006857
     RDKit          3D
Dextrin
 66 68  0  0  0  0  0  0  0  0999 V2000
    6.9024    1.9070   -1.2222 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9394    1.7876   -0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4733    0.3556   -0.0614 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5318    0.3240    0.9355 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5237   -0.6220    0.7563 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5347   -0.2034   -0.0906 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2732   -0.1019    0.4344 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3548   -1.0196   -0.3347 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0807   -2.2840    0.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6499   -3.2008   -0.2829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8269   -0.3925   -0.7207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4741    0.2216    0.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6378    0.8220   -0.1659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7769    0.2780    0.3603 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7301   -0.1044   -0.7436 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0965   -0.6717   -1.9624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2067    0.2382   -2.5225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6587   -0.9718   -0.1574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4695   -0.2085    0.6846 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2291    0.7180   -0.0071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7034    0.4075    1.8126 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5393    1.1259    2.6297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5733    1.2712    1.2315 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8096    1.8303    2.2257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6419    1.3245    0.9489 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2165    2.5932    0.7447 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7064    1.3146    0.2560 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4999    2.2682    0.8413 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1575   -1.8629    0.1745 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2812   -2.2590    0.8983 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5326   -1.5276   -1.2686 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4380   -1.8099   -2.0761 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946   -0.0813   -1.4038 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8760    0.0828   -2.3843 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8244    1.8888   -0.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3041    2.1648    0.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0590    2.3924   -0.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3637   -0.2718    0.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1510   -0.8468    1.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167   -0.3849    1.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8564   -1.3297   -1.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0602   -2.7580    0.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3760   -2.0594    1.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0403   -3.7401   -0.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7104   -0.5732    1.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5709   -0.5696    1.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3035    0.8246   -1.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8705   -0.8779   -2.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5106   -1.5916   -1.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7332    0.8727   -3.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2035   -0.9373    1.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2171    1.5553    0.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1849   -0.4034    2.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0103    1.4450    3.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0474    1.9989    0.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7621    2.8289    2.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4912    1.1554    2.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5584    2.5991   -0.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5549    1.4405   -0.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9936    2.7514    0.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3946   -2.6661    0.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7200   -2.9619    0.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3721   -2.1981   -1.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1935   -2.7604   -2.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0595    0.5789   -1.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7067    0.8849   -2.9560 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
 15 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 12 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
  5 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33  3  1  0
 27  7  1  0
 23 14  1  0
  1 35  1  0
  2 36  1  0
  2 37  1  0
  3 38  1  1
  5 39  1  0
  7 40  1  1
  8 41  1  6
  9 42  1  0
  9 43  1  0
 10 44  1  0
 12 45  1  0
 14 46  1  1
 15 47  1  6
 16 48  1  0
 16 49  1  0
 17 50  1  0
 19 51  1  1
 20 52  1  0
 21 53  1  1
 22 54  1  0
 23 55  1  6
 24 56  1  0
 25 57  1  1
 26 58  1  0
 27 59  1  6
 28 60  1  0
 29 61  1  6
 30 62  1  0
 31 63  1  6
 32 64  1  0
 33 65  1  6
 34 66  1  0
M  END


  Mrv0541 02231220532D          

 34 36  0  0  1  0            999 V2000
   18.2744   -7.7138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5598   -5.6512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5598   -8.9514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1309   -5.6512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7033   -9.3639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1309   -6.4763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1309   -8.1263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5598  -10.6014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5598   -4.0012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1309   -3.1762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7019   -4.0012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9889  -11.4264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7033   -6.8888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4178  -10.6014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7033   -7.7138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7019   -6.4763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5598   -6.4763    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8453   -6.8888    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8453   -7.7138    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.2744   -6.8888    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.5598   -8.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2744   -9.3639    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8453   -5.2387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2744  -10.1889    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.9889   -8.9514    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8453   -4.4137    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.1309   -4.0012    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.4164   -4.4137    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.9889  -10.6014    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.4164   -5.2387    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.9889   -6.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7033  -10.1889    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.9889   -8.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7019   -5.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
 17  2  1  6  0  0  0
  2 23  1  0  0  0  0
  3 21  1  0  0  0  0
 22  3  1  6  0  0  0
  4 23  1  0  0  0  0
  4 30  1  0  0  0  0
  5 25  1  0  0  0  0
  5 32  1  0  0  0  0
 18  6  1  1  0  0  0
 19  7  1  6  0  0  0
 24  8  1  1  0  0  0
 26  9  1  1  0  0  0
 27 10  1  6  0  0  0
 28 11  1  1  0  0  0
 29 12  1  6  0  0  0
 13 31  1  0  0  0  0
 32 14  1  6  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 19 21  1  0  0  0  0
 20 31  1  1  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 29  1  0  0  0  0
 25 33  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 30  1  0  0  0  0
 29 32  1  0  0  0  0
 30 34  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0000300

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16+,17?,18?/m1/s1

> <INCHI_KEY>
FYGDTMLNYKFZSV-MRCIVHHJSA-N

> <FORMULA>
C18H32O16

> <MOLECULAR_WEIGHT>
504.4371

> <EXACT_MASS>
504.169034976

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
46.189253310729924

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.74

> <JCHEM_LOGP>
-6.474210509333335

> <ALOGPS_LOGS>
0.04

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.961306122075309

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.215222724145232

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483775752014047

> <JCHEM_POLAR_SURFACE_AREA>
268.67999999999995

> <JCHEM_REFRACTIVITY>
100.74999999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.54e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
microcrystalline cellulose

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0006857
     RDKit          3D
Dextrin
 66 68  0  0  0  0  0  0  0  0999 V2000
    6.9024    1.9070   -1.2222 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9394    1.7876   -0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4733    0.3556   -0.0614 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5318    0.3240    0.9355 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5237   -0.6220    0.7563 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5347   -0.2034   -0.0906 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2732   -0.1019    0.4344 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3548   -1.0196   -0.3347 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0807   -2.2840    0.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6499   -3.2008   -0.2829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8269   -0.3925   -0.7207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4741    0.2216    0.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6378    0.8220   -0.1659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7769    0.2780    0.3603 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7301   -0.1044   -0.7436 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0965   -0.6717   -1.9624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2067    0.2382   -2.5225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6587   -0.9718   -0.1574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4695   -0.2085    0.6846 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2291    0.7180   -0.0071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7034    0.4075    1.8126 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5393    1.1259    2.6297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5733    1.2712    1.2315 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8096    1.8303    2.2257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6419    1.3245    0.9489 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2165    2.5932    0.7447 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7064    1.3146    0.2560 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4999    2.2682    0.8413 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1575   -1.8629    0.1745 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2812   -2.2590    0.8983 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5326   -1.5276   -1.2686 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4380   -1.8099   -2.0761 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946   -0.0813   -1.4038 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8760    0.0828   -2.3843 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8244    1.8888   -0.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3041    2.1648    0.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0590    2.3924   -0.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3637   -0.2718    0.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1510   -0.8468    1.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167   -0.3849    1.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8564   -1.3297   -1.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0602   -2.7580    0.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3760   -2.0594    1.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0403   -3.7401   -0.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7104   -0.5732    1.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5709   -0.5696    1.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3035    0.8246   -1.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8705   -0.8779   -2.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5106   -1.5916   -1.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7332    0.8727   -3.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2035   -0.9373    1.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2171    1.5553    0.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1849   -0.4034    2.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0103    1.4450    3.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0474    1.9989    0.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7621    2.8289    2.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4912    1.1554    2.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5584    2.5991   -0.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5549    1.4405   -0.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9936    2.7514    0.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3946   -2.6661    0.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7200   -2.9619    0.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3721   -2.1981   -1.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1935   -2.7604   -2.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0595    0.5789   -1.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7067    0.8849   -2.9560 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
 15 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 12 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
  5 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33  3  1  0
 27  7  1  0
 23 14  1  0
  1 35  1  0
  2 36  1  0
  2 37  1  0
  3 38  1  1
  5 39  1  0
  7 40  1  1
  8 41  1  6
  9 42  1  0
  9 43  1  0
 10 44  1  0
 12 45  1  0
 14 46  1  1
 15 47  1  6
 16 48  1  0
 16 49  1  0
 17 50  1  0
 19 51  1  1
 20 52  1  0
 21 53  1  1
 22 54  1  0
 23 55  1  6
 24 56  1  0
 25 57  1  1
 26 58  1  0
 27 59  1  6
 28 60  1  0
 29 61  1  6
 30 62  1  0
 31 63  1  6
 32 64  1  0
 33 65  1  6
 34 66  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      34.112 -14.399   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      32.778 -10.549   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      32.778 -16.709   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      30.111 -10.549   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      36.779 -17.479   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      30.111 -12.089   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      30.111 -15.169   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      32.778 -19.789   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      32.778  -7.469   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      30.111  -5.929   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      27.444  -7.469   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      35.446 -21.329   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      36.779 -12.859   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      38.113 -19.789   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      36.779 -14.399   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      27.444 -12.089   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      32.778 -12.089   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      31.445 -12.859   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      31.445 -14.399   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      34.112 -12.859   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      32.778 -15.169   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      34.112 -17.479   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      31.445  -9.779   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      34.112 -19.019   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      35.446 -16.709   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      31.445  -8.239   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      30.111  -7.469   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      28.777  -8.239   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      35.446 -19.789   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      28.777  -9.779   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      35.446 -12.089   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      36.779 -19.019   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      35.446 -15.169   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      27.444 -10.549   0.000  0.00  0.00           C+0
CONECT    1   20   21                                                       
CONECT    2   17   23                                                       
CONECT    3   21   22                                                       
CONECT    4   23   30                                                       
CONECT    5   25   32                                                       
CONECT    6   18                                                            
CONECT    7   19                                                            
CONECT    8   24                                                            
CONECT    9   26                                                            
CONECT   10   27                                                            
CONECT   11   28                                                            
CONECT   12   29                                                            
CONECT   13   31                                                            
CONECT   14   32                                                            
CONECT   15   33                                                            
CONECT   16   34                                                            
CONECT   17    2   18   20                                                  
CONECT   18    6   17   19                                                  
CONECT   19    7   18   21                                                  
CONECT   20    1   17   31                                                  
CONECT   21    1    3   19                                                  
CONECT   22    3   24   25                                                  
CONECT   23    2    4   26                                                  
CONECT   24    8   22   29                                                  
CONECT   25    5   22   33                                                  
CONECT   26    9   23   27                                                  
CONECT   27   10   26   28                                                  
CONECT   28   11   27   30                                                  
CONECT   29   12   24   32                                                  
CONECT   30    4   28   34                                                  
CONECT   31   13   20                                                       
CONECT   32    5   14   29                                                  
CONECT   33   15   25                                                       
CONECT   34   16   30                                                       
MASTER        0    0    0    0    0    0    0    0   34    0   72    0
END

COMPND    HMDB0006857
HETATM    1  O1  UNL     1       6.902   1.907  -1.222  1.00  0.00           O  
HETATM    2  C1  UNL     1       5.939   1.788  -0.223  1.00  0.00           C  
HETATM    3  C2  UNL     1       5.473   0.356  -0.061  1.00  0.00           C  
HETATM    4  O2  UNL     1       4.532   0.324   0.935  1.00  0.00           O  
HETATM    5  C3  UNL     1       3.524  -0.622   0.756  1.00  0.00           C  
HETATM    6  O3  UNL     1       2.535  -0.203  -0.091  1.00  0.00           O  
HETATM    7  C4  UNL     1       1.273  -0.102   0.434  1.00  0.00           C  
HETATM    8  C5  UNL     1       0.355  -1.020  -0.335  1.00  0.00           C  
HETATM    9  C6  UNL     1       0.081  -2.284   0.455  1.00  0.00           C  
HETATM   10  O4  UNL     1      -0.650  -3.201  -0.283  1.00  0.00           O  
HETATM   11  O5  UNL     1      -0.827  -0.392  -0.721  1.00  0.00           O  
HETATM   12  C7  UNL     1      -1.474   0.222   0.330  1.00  0.00           C  
HETATM   13  O6  UNL     1      -2.638   0.822  -0.166  1.00  0.00           O  
HETATM   14  C8  UNL     1      -3.777   0.278   0.360  1.00  0.00           C  
HETATM   15  C9  UNL     1      -4.730  -0.104  -0.744  1.00  0.00           C  
HETATM   16  C10 UNL     1      -4.097  -0.672  -1.962  1.00  0.00           C  
HETATM   17  O7  UNL     1      -3.207   0.238  -2.523  1.00  0.00           O  
HETATM   18  O8  UNL     1      -5.659  -0.972  -0.157  1.00  0.00           O  
HETATM   19  C11 UNL     1      -6.469  -0.208   0.685  1.00  0.00           C  
HETATM   20  O9  UNL     1      -7.229   0.718  -0.007  1.00  0.00           O  
HETATM   21  C12 UNL     1      -5.703   0.408   1.813  1.00  0.00           C  
HETATM   22  O10 UNL     1      -6.539   1.126   2.630  1.00  0.00           O  
HETATM   23  C13 UNL     1      -4.573   1.271   1.231  1.00  0.00           C  
HETATM   24  O11 UNL     1      -3.810   1.830   2.226  1.00  0.00           O  
HETATM   25  C14 UNL     1      -0.642   1.324   0.949  1.00  0.00           C  
HETATM   26  O12 UNL     1      -1.216   2.593   0.745  1.00  0.00           O  
HETATM   27  C15 UNL     1       0.706   1.315   0.256  1.00  0.00           C  
HETATM   28  O13 UNL     1       1.500   2.268   0.841  1.00  0.00           O  
HETATM   29  C16 UNL     1       4.158  -1.863   0.174  1.00  0.00           C  
HETATM   30  O14 UNL     1       5.281  -2.259   0.898  1.00  0.00           O  
HETATM   31  C17 UNL     1       4.533  -1.528  -1.269  1.00  0.00           C  
HETATM   32  O15 UNL     1       3.438  -1.810  -2.076  1.00  0.00           O  
HETATM   33  C18 UNL     1       4.895  -0.081  -1.404  1.00  0.00           C  
HETATM   34  O16 UNL     1       5.876   0.083  -2.384  1.00  0.00           O  
HETATM   35  H1  UNL     1       7.824   1.889  -0.862  1.00  0.00           H  
HETATM   36  H2  UNL     1       6.304   2.165   0.759  1.00  0.00           H  
HETATM   37  H3  UNL     1       5.059   2.392  -0.500  1.00  0.00           H  
HETATM   38  H4  UNL     1       6.364  -0.272   0.147  1.00  0.00           H  
HETATM   39  H5  UNL     1       3.151  -0.847   1.790  1.00  0.00           H  
HETATM   40  H6  UNL     1       1.217  -0.385   1.507  1.00  0.00           H  
HETATM   41  H7  UNL     1       0.856  -1.330  -1.273  1.00  0.00           H  
HETATM   42  H8  UNL     1       1.060  -2.758   0.667  1.00  0.00           H  
HETATM   43  H9  UNL     1      -0.376  -2.059   1.440  1.00  0.00           H  
HETATM   44  H10 UNL     1      -0.040  -3.740  -0.854  1.00  0.00           H  
HETATM   45  H11 UNL     1      -1.710  -0.573   1.067  1.00  0.00           H  
HETATM   46  H12 UNL     1      -3.571  -0.570   1.060  1.00  0.00           H  
HETATM   47  H13 UNL     1      -5.304   0.825  -1.022  1.00  0.00           H  
HETATM   48  H14 UNL     1      -4.870  -0.878  -2.708  1.00  0.00           H  
HETATM   49  H15 UNL     1      -3.511  -1.592  -1.693  1.00  0.00           H  
HETATM   50  H16 UNL     1      -3.733   0.873  -3.069  1.00  0.00           H  
HETATM   51  H17 UNL     1      -7.204  -0.937   1.138  1.00  0.00           H  
HETATM   52  H18 UNL     1      -7.217   1.555   0.506  1.00  0.00           H  
HETATM   53  H19 UNL     1      -5.185  -0.403   2.370  1.00  0.00           H  
HETATM   54  H20 UNL     1      -6.010   1.445   3.402  1.00  0.00           H  
HETATM   55  H21 UNL     1      -5.047   1.999   0.545  1.00  0.00           H  
HETATM   56  H22 UNL     1      -3.762   2.829   2.109  1.00  0.00           H  
HETATM   57  H23 UNL     1      -0.491   1.155   2.023  1.00  0.00           H  
HETATM   58  H24 UNL     1      -1.558   2.599  -0.193  1.00  0.00           H  
HETATM   59  H25 UNL     1       0.555   1.441  -0.827  1.00  0.00           H  
HETATM   60  H26 UNL     1       1.994   2.751   0.104  1.00  0.00           H  
HETATM   61  H27 UNL     1       3.395  -2.666   0.193  1.00  0.00           H  
HETATM   62  H28 UNL     1       5.720  -2.962   0.362  1.00  0.00           H  
HETATM   63  H29 UNL     1       5.372  -2.198  -1.560  1.00  0.00           H  
HETATM   64  H30 UNL     1       3.193  -2.760  -2.086  1.00  0.00           H  
HETATM   65  H31 UNL     1       4.060   0.579  -1.678  1.00  0.00           H  
HETATM   66  H32 UNL     1       5.707   0.885  -2.956  1.00  0.00           H  
CONECT    1    2   35
CONECT    2    3   36   37
CONECT    3    4   33   38
CONECT    4    5
CONECT    5    6   29   39
CONECT    6    7
CONECT    7    8   27   40
CONECT    8    9   11   41
CONECT    9   10   42   43
CONECT   10   44
CONECT   11   12
CONECT   12   13   25   45
CONECT   13   14
CONECT   14   15   23   46
CONECT   15   16   18   47
CONECT   16   17   48   49
CONECT   17   50
CONECT   18   19
CONECT   19   20   21   51
CONECT   20   52
CONECT   21   22   23   53
CONECT   22   54
CONECT   23   24   55
CONECT   24   56
CONECT   25   26   27   57
CONECT   26   58
CONECT   27   28   59
CONECT   28   60
CONECT   29   30   31   61
CONECT   30   62
CONECT   31   32   33   63
CONECT   32   64
CONECT   33   34   65
CONECT   34   66
END

HMDB0006857
     RDKit          3D
Dextrin
 66 68  0  0  0  0  0  0  0  0999 V2000
    6.9024    1.9070   -1.2222 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9394    1.7876   -0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4733    0.3556   -0.0614 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5318    0.3240    0.9355 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5237   -0.6220    0.7563 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5347   -0.2034   -0.0906 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2732   -0.1019    0.4344 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3548   -1.0196   -0.3347 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0807   -2.2840    0.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6499   -3.2008   -0.2829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8269   -0.3925   -0.7207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4741    0.2216    0.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6378    0.8220   -0.1659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7769    0.2780    0.3603 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7301   -0.1044   -0.7436 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0965   -0.6717   -1.9624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2067    0.2382   -2.5225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6587   -0.9718   -0.1574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4695   -0.2085    0.6846 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2291    0.7180   -0.0071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7034    0.4075    1.8126 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5393    1.1259    2.6297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5733    1.2712    1.2315 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8096    1.8303    2.2257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6419    1.3245    0.9489 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2165    2.5932    0.7447 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7064    1.3146    0.2560 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4999    2.2682    0.8413 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1575   -1.8629    0.1745 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2812   -2.2590    0.8983 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5326   -1.5276   -1.2686 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4380   -1.8099   -2.0761 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946   -0.0813   -1.4038 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8760    0.0828   -2.3843 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8244    1.8888   -0.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3041    2.1648    0.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0590    2.3924   -0.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3637   -0.2718    0.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1510   -0.8468    1.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167   -0.3849    1.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8564   -1.3297   -1.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0602   -2.7580    0.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3760   -2.0594    1.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0403   -3.7401   -0.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7104   -0.5732    1.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5709   -0.5696    1.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3035    0.8246   -1.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8705   -0.8779   -2.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5106   -1.5916   -1.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7332    0.8727   -3.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2035   -0.9373    1.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2171    1.5553    0.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1849   -0.4034    2.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0103    1.4450    3.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0474    1.9989    0.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7621    2.8289    2.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4912    1.1554    2.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5584    2.5991   -0.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5549    1.4405   -0.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9936    2.7514    0.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3946   -2.6661    0.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7200   -2.9619    0.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3721   -2.1981   -1.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1935   -2.7604   -2.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0595    0.5789   -1.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7067    0.8849   -2.9560 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
 15 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 12 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
  5 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33  3  1  0
 27  7  1  0
 23 14  1  0
  1 35  1  0
  2 36  1  0
  2 37  1  0
  3 38  1  1
  5 39  1  0
  7 40  1  1
  8 41  1  6
  9 42  1  0
  9 43  1  0
 10 44  1  0
 12 45  1  0
 14 46  1  1
 15 47  1  6
 16 48  1  0
 16 49  1  0
 17 50  1  0
 19 51  1  1
 20 52  1  0
 21 53  1  1
 22 54  1  0
 23 55  1  6
 24 56  1  0
 25 57  1  1
 26 58  1  0
 27 59  1  6
 28 60  1  0
 29 61  1  6
 30 62  1  0
 31 63  1  6
 32 64  1  0
 33 65  1  6
 34 66  1  0
M  END

Synonyms

Value	Source
British gum	HMDB
Caloreen	HMDB
Corn dextrin	HMDB
Crystal gum	HMDB
Dextrid	HMDB
Dextrina bianca	HMDB
Dextrine	HMDB
Dextrins	HMDB
Fortodex	HMDB

Molecular Formula

C₁₈H₃₂O₁₆

Average Mass

504.4371

Monoisotopic Mass

504.169034976

IUPAC Name

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

Traditional Name

microcrystalline cellulose

CAS Registry Number

9004-53-9

SMILES

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

InChI Identifier

InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16+,17?,18?/m1/s1

InChI Key

FYGDTMLNYKFZSV-MRCIVHHJSA-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

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	554 g/L	ALOGPS
logP	-2.7	ALOGPS
logP	-6.5	ChemAxon
logS	0.04	ALOGPS
pKa (Strongest Acidic)	11.22	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	268.68 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	100.75 m³·mol⁻¹	ChemAxon
Polarizability	46.19 Å³	ChemAxon
Number of Rings	3	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 GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-000l-2321900000-2c06af6e8c61473ee773	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-001r-3113049000-cd5e67f8ea9a0f9b6593	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_3_46) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_4_121) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_4_122) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_4_124) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_4_125) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_4_126) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_5_132) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_5_211) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_5_213) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_5_214) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_5_215) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_5_218) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_5_219) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_5_220) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_5_226) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_5_227) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_5_228) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_5_229) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_3_6) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_3_31) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_3_40) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_3_46) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_3_100) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-052r-0715940000-a611ddbf40f2815e5605	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01u9-1905300000-0f116c16ce571966259c	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01q9-2911100000-4f0e93369480cd7300d4	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udr-1333940000-b5b747b8bf1b190df658	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00bi-2913400000-bc68d7c0e198689ae958	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-4921000000-e1c921124d0c30704c54	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0201490000-5516cf65275ea8244c0c	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0bvs-1607930000-133513553ba8d0cecb5a	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00bd-9310100000-5740681ad309d019462d	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-1002980000-d8f6dba60506c768fd51	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0pba-9315740000-73a320207e66cfc146e9	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a70-9633100000-824013b286e00d77f08c	2021-09-24	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

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0191960	Sucrase-isomaltase, intestinal	Enzyme	P14410	Homo sapiens
MMDBp0192035	Glycogen debranching enzyme	Enzyme	P35573	Homo sapiens
MMDBp0193413	Alpha-amylase 1	Unknown	P04745	Homo sapiens
MMDBp0193414	Pancreatic alpha-amylase	Unknown	P04746	Homo sapiens
MMDBp0193433	Alpha-amylase 2B	Unknown	P19961	Homo sapiens
MMDBp0193796	Maltase-glucoamylase, intestinal	Enzyme	O43451	Homo sapiens
MMDBp0196203	Lysozyme-like protein 1	Enzyme	Q6UWQ5	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0008094	Dextrin	D-Glucose	Not Available		VMH	30371894
MMDBr0010683	Dextrin	D-Glucose	eukaryotic translation initiation factor 4E binding protein 3		VMH; KEGG	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	19	Human feces; Human ; Human urine; Human saliva; Human stool	Microbial culture; Metabolic reconstruction
Bacteria	Firmicutes	160	Human ; Human mucosa; Human feces; Human stool; Human urine; Human saliva; Human supragingival plaque; Human subgingival plaque; Human pleural fluid plaque; Pig	Microbial culture; Metabolic reconstruction
Eukaryota/Fungi	Ascomycota	2	Human feces; Human saliva	Microbial culture; Unknown
Bacteria	Thermotogae	1		Microbial culture
Bacteria	Actinobacteria	50	Human ; Human feces; Human mucosa; Human stool; Human saliva; Human supragingival plaque; Human subgingival plaque	Microbial culture; Metabolic reconstruction
Bacteria	Chloroflexi	1		Microbial culture
Bacteria	Spirochaetes	1		Microbial culture
Bacteria	Proteobacteria	1		Microbial culture
Eukaryota	Parabasalia	1		Microbial culture

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference
Food			FooDB	31437929
Plant	Leaves		FooDB	31437929
Plant	Leaves		FooDB	31437929
Plant	Leaves		FooDB	31437929
Plant	Leaves	Camellia sinensis	FooDB	31437929
Plant	Seed	Coffea arabica	FooDB	31437929

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified									HMDB

External Links

HMDB ID

HMDB0006857

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB012148

KNApSAcK ID

Not Available

Chemspider ID

56445

KEGG Compound ID

C00721

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Dextrin

METLIN ID

Not Available

PubChem Compound

62698

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Nagata J, Saito M: Effects of simultaneous intakes of indigestible dextrin and diacylglycerol on lipid profiles in rats fed cholesterol diets. Nutrition. 2006 Apr;22(4):395-400. doi: 10.1016/j.nut.2005.08.008. Epub 2006 Feb 2. [PubMed:16457989 ]
Livesey G, Tagami H: Interventions to lower the glycemic response to carbohydrate foods with a low-viscosity fiber (resistant maltodextrin): meta-analysis of randomized controlled trials. Am J Clin Nutr. 2009 Jan;89(1):114-25. doi: 10.3945/ajcn.2008.26842. [PubMed:19126874 ]
Slavin JL, Savarino V, Paredes-Diaz A, Fotopoulos G: A review of the role of soluble fiber in health with specific reference to wheat dextrin. J Int Med Res. 2009 Jan-Feb;37(1):1-17. doi: 10.1177/147323000903700101. [PubMed:19215668 ]
Lefranc-Millot C, Guerin-Deremaux L, Wils D, Neut C, Miller LE, Saniez-Degrave MH: Impact of a resistant dextrin on intestinal ecology: how altering the digestive ecosystem with NUTRIOSE(R), a soluble fibre with prebiotic properties, may be beneficial for health. J Int Med Res. 2012;40(1):211-24. doi: 10.1177/147323001204000122. [PubMed:22429361 ]
Yang J, Wang HP, Zhou L, Xu CF: Effect of dietary fiber on constipation: a meta analysis. World J Gastroenterol. 2012 Dec 28;18(48):7378-83. doi: 10.3748/wjg.v18.i48.7378. [PubMed:23326148 ]
Nader N, Weaver A, Eckert S, Lteif A: Effects of fiber supplementation on glycemic excursions and incidence of hypoglycemia in children with type 1 diabetes. Int J Pediatr Endocrinol. 2014;2014(1):13. doi: 10.1186/1687-9856-2014-13. Epub 2014 Jun 21. [PubMed:25024710 ]

Showing metabocard for Dextrin (MMDBc0000300)

MOL for #<Metabolite:0x00007fecf4878cd0>

3D MOL for #<Metabolite:0x00007fecf4878cd0>

3D SDF for #<Metabolite:0x00007fecf4878cd0>

3D-SDF for #<Metabolite:0x00007fecf4878cd0>

PDB for #<Metabolite:0x00007fecf4878cd0>

3D PDB for #<Metabolite:0x00007fecf4878cd0>

SMILES for #<Metabolite:0x00007fecf4878cd0>

INCHI for #<Metabolite:0x00007fecf4878cd0>

Structure for #<Metabolite:0x00007fecf4878cd0>

3D Structure for #<Metabolite:0x00007fecf4878cd0>