MiMeDB: Showing metabocard for Starch, Structure 2 (1,6-{2[1,4-Glc], [1,4-Glc]}) (MMDBc0049006)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-04-29 22:17:49 UTC

Update Date

2024-04-30 20:37:55 UTC

Metabolite ID

MMDBc0049006

Metabolite Identification

Common Name

Starch, Structure 2 (1,6-{2[1,4-Glc], [1,4-Glc]})

Description

alpha-D-Glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->6)-D-glucose 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. alpha-D-Glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->6)-D-glucose has been detected, but not quantified in, alcoholic beverages. This could make alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->6)-D-glucose a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on alpha-D-Glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->6)-D-glucose.

Structure

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


  Mrv0541 05061311202D          

 34 36  0  0  0  0            999 V2000
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  7  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15  5  1  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17 14  1  0  0  0  0
 18 13  1  0  0  0  0
 19  1  1  0  0  0  0
 20  2  1  0  0  0  0
 21  7  1  0  0  0  0
 22  8  1  0  0  0  0
 23  9  1  0  0  0  0
 24 10  1  0  0  0  0
 25 11  1  0  0  0  0
 26 12  1  0  0  0  0
 27 13  1  0  0  0  0
 28 14  1  0  0  0  0
 29 16  1  0  0  0  0
 30  3  1  0  0  0  0
 30 17  1  0  0  0  0
 31  6  1  0  0  0  0
 31 16  1  0  0  0  0
 32  4  1  0  0  0  0
 32 18  1  0  0  0  0
 33  5  1  0  0  0  0
 33 17  1  0  0  0  0
 34 15  1  0  0  0  0
 34 18  1  0  0  0  0
M  END

HMDB0039707
     RDKit          3D
alpha-D-Glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->6)-D-glucose
 66 68  0  0  0  0  0  0  0  0999 V2000
    7.5657   -1.1960   -1.5257 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1744   -1.2302   -1.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606   -1.0093    0.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5296   -1.0159    0.3763 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242    0.0934   -0.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5609    0.0166    0.5606 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5178   -0.1031   -0.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5961    1.0562   -0.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3555    1.4804    1.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5144    1.6326    1.9503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6031    0.9229   -0.8646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2524   -0.2588   -0.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5303   -0.3040   -1.0893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4824   -0.5760   -0.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8710   -0.6077   -0.7274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1089    0.6284   -1.2877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0164    1.3927   -0.5913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5550    1.6429    0.6954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3903    0.7792   -0.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0815    1.4037    0.4991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2692   -0.6963   -0.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5610   -1.3793   -1.4804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9125   -1.0567    0.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8643   -2.4589    0.3118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3785   -1.3824   -1.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0254   -2.5998   -1.0797 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8226   -1.4417   -0.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -1.6508    1.0673 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4462    1.3881    0.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7185    2.4631   -0.0600 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9174    1.4921    0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4275    2.5463    0.8190 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5824    0.2344    0.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7085    0.2243    1.9091 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9905   -2.0159   -1.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8385   -2.2538   -1.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7604   -0.4532   -2.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3284   -1.8618    0.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6153    0.0420   -1.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9547   -0.1000   -1.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1068    1.9401   -0.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2861    0.7482    1.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1930    2.4438    1.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4733    2.3988    2.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3124   -0.4629    0.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4643    0.2815    0.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2852   -1.5000    0.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8583   -1.3654   -1.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1154    2.3670   -1.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1558    2.3167    1.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9716    0.9544   -1.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2199    0.7805    1.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0181   -1.0016    0.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6502   -2.3520   -1.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8028   -0.6333    1.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9823   -2.7752    0.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0285   -1.1532   -2.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8868   -3.1626   -1.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5294   -2.2205   -0.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0045   -2.0838    1.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3929    1.3864    1.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2999    3.0351   -0.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1081    1.6830   -1.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7051    3.2946    0.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6126    0.1781    0.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9313    1.1144    2.2802 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
 17 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 15  1  0
  1 35  1  0
  2 36  1  0
  2 37  1  0
  3 38  1  0
  5 39  1  0
  7 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
 10 44  1  0
 12 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 17 49  1  0
 18 50  1  0
 19 51  1  0
 20 52  1  0
 21 53  1  0
 22 54  1  0
 23 55  1  0
 24 56  1  0
 25 57  1  0
 26 58  1  0
 27 59  1  0
 28 60  1  0
 29 61  1  0
 30 62  1  0
 31 63  1  0
 32 64  1  0
 33 65  1  0
 34 66  1  0
M  END


  Mrv0541 05061311202D          

 34 36  0  0  0  0            999 V2000
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  7  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15  5  1  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17 14  1  0  0  0  0
 18 13  1  0  0  0  0
 19  1  1  0  0  0  0
 20  2  1  0  0  0  0
 21  7  1  0  0  0  0
 22  8  1  0  0  0  0
 23  9  1  0  0  0  0
 24 10  1  0  0  0  0
 25 11  1  0  0  0  0
 26 12  1  0  0  0  0
 27 13  1  0  0  0  0
 28 14  1  0  0  0  0
 29 16  1  0  0  0  0
 30  3  1  0  0  0  0
 30 17  1  0  0  0  0
 31  6  1  0  0  0  0
 31 16  1  0  0  0  0
 32  4  1  0  0  0  0
 32 18  1  0  0  0  0
 33  5  1  0  0  0  0
 33 17  1  0  0  0  0
 34 15  1  0  0  0  0
 34 18  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0049006

> <DATABASE_NAME>
MIME

> <SMILES>
OCC1OC(OC2C(O)C(O)C(OCC3OC(O)C(O)C(O)C3O)OC2CO)C(O)C(O)C1O

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

> <INCHI_KEY>
QSESWLKFTMBIPZ-UHFFFAOYSA-N

> <FORMULA>
C18H32O16

> <MOLECULAR_WEIGHT>
504.4371

> <EXACT_MASS>
504.169034976

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
47.36449458057878

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.78

> <JCHEM_LOGP>
-6.474210509333335

> <ALOGPS_LOGS>
-0.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.963256024222076

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.215595548829691

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648659431638827

> <JCHEM_POLAR_SURFACE_AREA>
268.67999999999995

> <JCHEM_REFRACTIVITY>
100.75

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.93e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)oxane-2,3,4,5-tetrol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039707
     RDKit          3D
alpha-D-Glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->6)-D-glucose
 66 68  0  0  0  0  0  0  0  0999 V2000
    7.5657   -1.1960   -1.5257 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1744   -1.2302   -1.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606   -1.0093    0.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5296   -1.0159    0.3763 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242    0.0934   -0.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5609    0.0166    0.5606 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5178   -0.1031   -0.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5961    1.0562   -0.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3555    1.4804    1.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5144    1.6326    1.9503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6031    0.9229   -0.8646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2524   -0.2588   -0.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5303   -0.3040   -1.0893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4824   -0.5760   -0.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8710   -0.6077   -0.7274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1089    0.6284   -1.2877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0164    1.3927   -0.5913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5550    1.6429    0.6954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3903    0.7792   -0.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0815    1.4037    0.4991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2692   -0.6963   -0.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5610   -1.3793   -1.4804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9125   -1.0567    0.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8643   -2.4589    0.3118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3785   -1.3824   -1.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0254   -2.5998   -1.0797 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8226   -1.4417   -0.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -1.6508    1.0673 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4462    1.3881    0.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7185    2.4631   -0.0600 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9174    1.4921    0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4275    2.5463    0.8190 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5824    0.2344    0.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7085    0.2243    1.9091 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9905   -2.0159   -1.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8385   -2.2538   -1.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7604   -0.4532   -2.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3284   -1.8618    0.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6153    0.0420   -1.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9547   -0.1000   -1.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1068    1.9401   -0.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2861    0.7482    1.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1930    2.4438    1.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4733    2.3988    2.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3124   -0.4629    0.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4643    0.2815    0.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2852   -1.5000    0.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8583   -1.3654   -1.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1154    2.3670   -1.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1558    2.3167    1.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9716    0.9544   -1.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2199    0.7805    1.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0181   -1.0016    0.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6502   -2.3520   -1.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8028   -0.6333    1.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9823   -2.7752    0.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0285   -1.1532   -2.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8868   -3.1626   -1.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5294   -2.2205   -0.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0045   -2.0838    1.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3929    1.3864    1.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2999    3.0351   -0.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1081    1.6830   -1.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7051    3.2946    0.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6126    0.1781    0.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9313    1.1144    2.2802 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
 17 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 15  1  0
  1 35  1  0
  2 36  1  0
  2 37  1  0
  3 38  1  0
  5 39  1  0
  7 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
 10 44  1  0
 12 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 17 49  1  0
 18 50  1  0
 19 51  1  0
 20 52  1  0
 21 53  1  0
 22 54  1  0
 23 55  1  0
 24 56  1  0
 25 57  1  0
 26 58  1  0
 27 59  1  0
 28 60  1  0
 29 61  1  0
 30 62  1  0
 31 63  1  0
 32 64  1  0
 33 65  1  0
 34 66  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -8.002   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -10.669   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -8.002   1.540   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0     -10.669   1.540   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -5.335 -12.320   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -2.667 -13.860   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0     -13.337   0.000   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0     -10.669  -7.700   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       0.000 -12.320   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0     -13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -8.002  -9.240   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0     -10.669  -4.620   0.000  0.00  0.00           O+0
CONECT    1    4   19                                                       
CONECT    2    5   20                                                       
CONECT    3    6   30                                                       
CONECT    4    1    7   32                                                  
CONECT    5    2   15   33                                                  
CONECT    6    3    8   31                                                  
CONECT    7    4   10   21                                                  
CONECT    8    6    9   22                                                  
CONECT    9    8   12   23                                                  
CONECT   10    7   13   24                                                  
CONECT   11   14   15   25                                                  
CONECT   12    9   16   26                                                  
CONECT   13   10   18   27                                                  
CONECT   14   11   17   28                                                  
CONECT   15    5   11   34                                                  
CONECT   16   12   29   31                                                  
CONECT   17   14   30   33                                                  
CONECT   18   13   32   34                                                  
CONECT   19    1                                                            
CONECT   20    2                                                            
CONECT   21    7                                                            
CONECT   22    8                                                            
CONECT   23    9                                                            
CONECT   24   10                                                            
CONECT   25   11                                                            
CONECT   26   12                                                            
CONECT   27   13                                                            
CONECT   28   14                                                            
CONECT   29   16                                                            
CONECT   30    3   17                                                       
CONECT   31    6   16                                                       
CONECT   32    4   18                                                       
CONECT   33    5   17                                                       
CONECT   34   15   18                                                       
MASTER        0    0    0    0    0    0    0    0   34    0   72    0
END

COMPND    HMDB0039707
HETATM    1  O1  UNL     1       7.566  -1.196  -1.526  1.00  0.00           O  
HETATM    2  C1  UNL     1       6.174  -1.230  -1.380  1.00  0.00           C  
HETATM    3  C2  UNL     1       5.861  -1.009   0.074  1.00  0.00           C  
HETATM    4  O2  UNL     1       4.530  -1.016   0.376  1.00  0.00           O  
HETATM    5  C3  UNL     1       3.824   0.093  -0.071  1.00  0.00           C  
HETATM    6  O3  UNL     1       2.561   0.017   0.561  1.00  0.00           O  
HETATM    7  C4  UNL     1       1.518  -0.103  -0.322  1.00  0.00           C  
HETATM    8  C5  UNL     1       0.596   1.056  -0.209  1.00  0.00           C  
HETATM    9  C6  UNL     1       0.355   1.480   1.231  1.00  0.00           C  
HETATM   10  O4  UNL     1       1.514   1.633   1.950  1.00  0.00           O  
HETATM   11  O5  UNL     1      -0.603   0.923  -0.865  1.00  0.00           O  
HETATM   12  C7  UNL     1      -1.252  -0.259  -0.609  1.00  0.00           C  
HETATM   13  O6  UNL     1      -2.530  -0.304  -1.089  1.00  0.00           O  
HETATM   14  C8  UNL     1      -3.482  -0.576  -0.110  1.00  0.00           C  
HETATM   15  C9  UNL     1      -4.871  -0.608  -0.727  1.00  0.00           C  
HETATM   16  O7  UNL     1      -5.109   0.628  -1.288  1.00  0.00           O  
HETATM   17  C10 UNL     1      -6.016   1.393  -0.591  1.00  0.00           C  
HETATM   18  O8  UNL     1      -5.555   1.643   0.695  1.00  0.00           O  
HETATM   19  C11 UNL     1      -7.390   0.779  -0.536  1.00  0.00           C  
HETATM   20  O9  UNL     1      -8.081   1.404   0.499  1.00  0.00           O  
HETATM   21  C12 UNL     1      -7.269  -0.696  -0.322  1.00  0.00           C  
HETATM   22  O10 UNL     1      -7.561  -1.379  -1.480  1.00  0.00           O  
HETATM   23  C13 UNL     1      -5.913  -1.057   0.243  1.00  0.00           C  
HETATM   24  O11 UNL     1      -5.864  -2.459   0.312  1.00  0.00           O  
HETATM   25  C14 UNL     1      -0.379  -1.382  -1.158  1.00  0.00           C  
HETATM   26  O12 UNL     1      -1.025  -2.600  -1.080  1.00  0.00           O  
HETATM   27  C15 UNL     1       0.823  -1.442  -0.204  1.00  0.00           C  
HETATM   28  O13 UNL     1       0.302  -1.651   1.067  1.00  0.00           O  
HETATM   29  C16 UNL     1       4.446   1.388   0.377  1.00  0.00           C  
HETATM   30  O14 UNL     1       3.718   2.463  -0.060  1.00  0.00           O  
HETATM   31  C17 UNL     1       5.917   1.492   0.038  1.00  0.00           C  
HETATM   32  O15 UNL     1       6.428   2.546   0.819  1.00  0.00           O  
HETATM   33  C18 UNL     1       6.582   0.234   0.540  1.00  0.00           C  
HETATM   34  O16 UNL     1       6.708   0.224   1.909  1.00  0.00           O  
HETATM   35  H1  UNL     1       7.991  -2.016  -1.159  1.00  0.00           H  
HETATM   36  H2  UNL     1       5.838  -2.254  -1.665  1.00  0.00           H  
HETATM   37  H3  UNL     1       5.760  -0.453  -2.044  1.00  0.00           H  
HETATM   38  H4  UNL     1       6.328  -1.862   0.631  1.00  0.00           H  
HETATM   39  H5  UNL     1       3.615   0.042  -1.156  1.00  0.00           H  
HETATM   40  H6  UNL     1       1.955  -0.100  -1.361  1.00  0.00           H  
HETATM   41  H7  UNL     1       1.107   1.940  -0.691  1.00  0.00           H  
HETATM   42  H8  UNL     1      -0.286   0.748   1.778  1.00  0.00           H  
HETATM   43  H9  UNL     1      -0.193   2.444   1.273  1.00  0.00           H  
HETATM   44  H10 UNL     1       1.473   2.399   2.594  1.00  0.00           H  
HETATM   45  H11 UNL     1      -1.312  -0.463   0.501  1.00  0.00           H  
HETATM   46  H12 UNL     1      -3.464   0.281   0.603  1.00  0.00           H  
HETATM   47  H13 UNL     1      -3.285  -1.500   0.437  1.00  0.00           H  
HETATM   48  H14 UNL     1      -4.858  -1.365  -1.565  1.00  0.00           H  
HETATM   49  H15 UNL     1      -6.115   2.367  -1.108  1.00  0.00           H  
HETATM   50  H16 UNL     1      -6.156   2.317   1.116  1.00  0.00           H  
HETATM   51  H17 UNL     1      -7.972   0.954  -1.463  1.00  0.00           H  
HETATM   52  H18 UNL     1      -8.220   0.780   1.256  1.00  0.00           H  
HETATM   53  H19 UNL     1      -8.018  -1.002   0.446  1.00  0.00           H  
HETATM   54  H20 UNL     1      -7.650  -2.352  -1.347  1.00  0.00           H  
HETATM   55  H21 UNL     1      -5.803  -0.633   1.251  1.00  0.00           H  
HETATM   56  H22 UNL     1      -4.982  -2.775   0.593  1.00  0.00           H  
HETATM   57  H23 UNL     1       0.029  -1.153  -2.146  1.00  0.00           H  
HETATM   58  H24 UNL     1      -0.887  -3.163  -1.883  1.00  0.00           H  
HETATM   59  H25 UNL     1       1.529  -2.220  -0.521  1.00  0.00           H  
HETATM   60  H26 UNL     1       1.004  -2.084   1.625  1.00  0.00           H  
HETATM   61  H27 UNL     1       4.393   1.386   1.500  1.00  0.00           H  
HETATM   62  H28 UNL     1       4.300   3.035  -0.625  1.00  0.00           H  
HETATM   63  H29 UNL     1       6.108   1.683  -1.024  1.00  0.00           H  
HETATM   64  H30 UNL     1       6.705   3.295   0.222  1.00  0.00           H  
HETATM   65  H31 UNL     1       7.613   0.178   0.092  1.00  0.00           H  
HETATM   66  H32 UNL     1       6.931   1.114   2.280  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   46   47
CONECT   15   16   23   48
CONECT   16   17
CONECT   17   18   19   49
CONECT   18   50
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

HMDB0039707
     RDKit          3D
alpha-D-Glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->6)-D-glucose
 66 68  0  0  0  0  0  0  0  0999 V2000
    7.5657   -1.1960   -1.5257 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1744   -1.2302   -1.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606   -1.0093    0.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5296   -1.0159    0.3763 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242    0.0934   -0.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5609    0.0166    0.5606 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5178   -0.1031   -0.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5961    1.0562   -0.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3555    1.4804    1.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5144    1.6326    1.9503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6031    0.9229   -0.8646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2524   -0.2588   -0.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5303   -0.3040   -1.0893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4824   -0.5760   -0.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8710   -0.6077   -0.7274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1089    0.6284   -1.2877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0164    1.3927   -0.5913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5550    1.6429    0.6954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3903    0.7792   -0.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0815    1.4037    0.4991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2692   -0.6963   -0.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5610   -1.3793   -1.4804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9125   -1.0567    0.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8643   -2.4589    0.3118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3785   -1.3824   -1.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0254   -2.5998   -1.0797 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8226   -1.4417   -0.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -1.6508    1.0673 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4462    1.3881    0.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7185    2.4631   -0.0600 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9174    1.4921    0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4275    2.5463    0.8190 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5824    0.2344    0.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7085    0.2243    1.9091 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9905   -2.0159   -1.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8385   -2.2538   -1.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7604   -0.4532   -2.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3284   -1.8618    0.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6153    0.0420   -1.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9547   -0.1000   -1.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1068    1.9401   -0.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2861    0.7482    1.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1930    2.4438    1.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4733    2.3988    2.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3124   -0.4629    0.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4643    0.2815    0.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2852   -1.5000    0.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8583   -1.3654   -1.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1154    2.3670   -1.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1558    2.3167    1.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9716    0.9544   -1.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2199    0.7805    1.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0181   -1.0016    0.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6502   -2.3520   -1.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8028   -0.6333    1.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9823   -2.7752    0.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0285   -1.1532   -2.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8868   -3.1626   -1.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5294   -2.2205   -0.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0045   -2.0838    1.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3929    1.3864    1.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2999    3.0351   -0.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1081    1.6830   -1.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7051    3.2946    0.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6126    0.1781    0.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9313    1.1144    2.2802 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
 17 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 15  1  0
  1 35  1  0
  2 36  1  0
  2 37  1  0
  3 38  1  0
  5 39  1  0
  7 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
 10 44  1  0
 12 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 17 49  1  0
 18 50  1  0
 19 51  1  0
 20 52  1  0
 21 53  1  0
 22 54  1  0
 23 55  1  0
 24 56  1  0
 25 57  1  0
 26 58  1  0
 27 59  1  0
 28 60  1  0
 29 61  1  0
 30 62  1  0
 31 63  1  0
 32 64  1  0
 33 65  1  0
 34 66  1  0
M  END

Synonyms

Value	Source
a-D-Glucopyranosyl-(1->4)-a-D-glucopyranosyl-(1->6)-D-glucose	Generator
Α-D-glucopyranosyl-(1->4)-α-D-glucopyranosyl-(1->6)-D-glucose	Generator
1-4-Glu-glu-glu	HMDB
6-a-Maltosylglucose	HMDB
Isopanose	HMDB
O-Glucopyranosyl-(1-4)-O-glucopyranosyl-(1-6)glucopyranose	HMDB

Molecular Formula

C₁₈H₃₂O₁₆

Average Mass

504.4371

Monoisotopic Mass

504.169034976

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

OCC1OC(OC2C(O)C(O)C(OCC3OC(O)C(O)C(O)C3O)OC2CO)C(O)C(O)C1O

InChI Identifier

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

InChI Key

QSESWLKFTMBIPZ-UHFFFAOYSA-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	493 g/L	ALOGPS
logP	-2.8	ALOGPS
logP	-6.5	ChemAxon
logS	-0.01	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	47.36 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	splash10-01pc-1222900000-e301ca3cfd3151f0436d	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-001i-2212249000-bea0cf9987309192cd21	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_4_27) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_5_19) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_5_40) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_5_55) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_5_65) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_5_75) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_5_76) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_5_77) - 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_40) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS ("alpha-D-Glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->6)-D-glucose,4TMS,#27" TMS) - 70eV, Positive	Not Available	2021-10-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0573-0209520000-a229863076c83e4f8362	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0409100000-f179f342d249ab64da65	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01tc-2954000000-6559eb03939bd4cdf2ff	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0ukl-2558950000-9da6dc17e240746bc469	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00g3-3839300000-299405d28625d9ea42e6	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05i3-5963000000-9d2b6e88ac98325ab3e0	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0003290000-899e7079398de2be04fe	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0r01-8225930000-03881cd58faafe36d13f	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a6r-9532000000-9a4543601ea29a5fe21f	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4r-0301890000-fa22095f8c5331acf8dd	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-06re-2908630000-a02d112a78eb3e0464cc	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-07ra-9421200000-e5fd94e19e9798233f5c	2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-24	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0000306	Starch, Structure 1 (1,6-{7[1,4-Glc], 4[1,4-Glc]})	D-Glucose	Not Available		VMH	30371894
MMDBr0001804	Starch, Structure 2 (1,6-{2[1,4-Glc], [1,4-Glc]})	D-Glucose	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	Actinobacteria	24	Human feces; Human ; Human mucosa; Human subgingival plaque	Metabolic reconstruction
Bacteria	Firmicutes	81	Human feces; Human ; Pig	Metabolic reconstruction
Bacteria	Bacteroidetes	32	Human feces; Human ; Human gastric fluid; Human saliva; Human subgingival plaque; Human supragingival plaque	Metabolic reconstruction
Bacteria	Proteobacteria	6	Human feces; Human	Metabolic reconstruction
Archaea	Crenarchaeota	1		Metabolic reconstruction

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

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

HMDB0039707

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB019337

KNApSAcK ID

Not Available

Chemspider ID

4367484

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5195976

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Noronha A, Modamio J, Jarosz Y, Guerard E, Sompairac N, Preciat G, Danielsdottir AD, Krecke M, Merten D, Haraldsdottir HS, Heinken A, Heirendt L, Magnusdottir S, Ravcheev DA, Sahoo S, Gawron P, Friscioni L, Garcia B, Prendergast M, Puente A, Rodrigues M, Roy A, Rouquaya M, Wiltgen L, Zagare A, John E, Krueger M, Kuperstein I, Zinovyev A, Schneider R, Fleming RMT, Thiele I: The Virtual Metabolic Human database: integrating human and gut microbiome metabolism with nutrition and disease. Nucleic Acids Res. 2019 Jan 8;47(D1):D614-D624. doi: 10.1093/nar/gky992. [PubMed:30371894 ]
Yannai, Shmuel (2004). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. Boca Raton: Chapman & Hall/CRC..

Showing metabocard for Starch, Structure 2 (1,6-{2[1,4-Glc], [1,4-Glc]}) (MMDBc0049006)

MOL for #<Metabolite:0x00007fecfd311040>

3D MOL for #<Metabolite:0x00007fecfd311040>

3D SDF for #<Metabolite:0x00007fecfd311040>

3D-SDF for #<Metabolite:0x00007fecfd311040>

PDB for #<Metabolite:0x00007fecfd311040>

3D PDB for #<Metabolite:0x00007fecfd311040>

SMILES for #<Metabolite:0x00007fecfd311040>

INCHI for #<Metabolite:0x00007fecfd311040>

Structure for #<Metabolite:0x00007fecfd311040>

3D Structure for #<Metabolite:0x00007fecfd311040>