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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2009-04-06 16:21:48 UTC

Update Date

2021-10-13 05:34:38 UTC

HMDB ID

HMDB0012253

Secondary Accession Numbers

HMDB12253

Metabolite Identification

Common Name

Maltohexaose

Description

Maltohexaose is a polysaccharide with 6 units of glucose and can be classified as a maltodextrin. Maltodextrin is a polysaccharide that is used as a food additive. It is produced from starch by partial hydrolysis and is usually found as a creamy-white hygroscopic spray-dried powder. Maltodextrin is easily digestible, being absorbed as rapidly as glucose, and might be either moderately sweet or almost flavourless. It is commonly used for the production of natural sodas and candy such as SweeTarts. Maltodextrin consists of D-glucose units connected in chains of variable length. The glucose units are primarily linked with α(1→4) glycosidic bonds. Maltodextrin is typically composed of a mixture of chains that vary from three to nineteen glucose units long. Maltodextrins are classified by DE (dextrose equivalent) and have a DE between 3 to 20. The higher the DE value, the shorter the glucose chains, and the higher the sweetness and solubility. Above DE 20, the European Union's CN code calls it glucose syrup, at DE 10 or lower the customs CN code nomenclature classifies maltodextrins as dextrins (Wikipedia). A 1,4-alpha-D-glucan reacts with H2O to produce maltohexaose. alpha-Amylase is responsible for catalyzing this reaction.

Structure

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


  Mrv0541 02241203532D          

 67 72  0  0  1  0            999 V2000
    8.0103  -13.0459    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0103  -13.8709    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2957  -12.6334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2957  -14.2834    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5813  -13.0459    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5813  -13.8709    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8668  -12.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8668  -11.8084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8668  -14.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2957  -15.1084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7247  -14.2835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7247  -12.6334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8682  -11.3959    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8682  -12.2209    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1536  -10.9834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1536  -12.6334    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4392  -11.3959    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4392  -12.2209    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7247  -10.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7247  -10.1584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1536  -13.4584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5826  -12.6334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5826  -10.9834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7261   -9.7459    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.7261  -10.5709    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0116   -9.3334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0116  -10.9834    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2972   -9.7459    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2972  -10.5709    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5826   -9.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5826   -8.5084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0116  -11.8084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4406  -10.9834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4406   -9.3334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5841   -8.0959    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.5841   -8.9209    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.8695   -7.6834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8695   -9.3334    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.1551   -8.0959    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.1551   -8.9209    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.4406   -7.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4406   -6.8584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8695  -10.1584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2985   -9.3334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2985   -7.6834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4420   -6.4459    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.4420   -7.2709    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.7274   -6.0334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7274   -7.6834    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.0130   -6.4459    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.0130   -7.2709    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.2985   -6.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2985   -5.2084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7274   -8.5084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1564   -7.6834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1564   -6.0334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2999   -4.7959    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.2999   -5.6209    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.5853   -4.3834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5853   -6.0334    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.8709   -4.7959    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.8709   -5.6209    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.1564   -4.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1564   -3.5584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5853   -6.8584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0143   -6.0334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0143   -4.3834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  5  7  1  1  0  0  0
  8  7  1  0  0  0  0
  6  9  1  6  0  0  0
  4 10  1  1  0  0  0
  2 11  1  6  0  0  0
  1 12  1  6  0  0  0
 14 13  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 18 17  1  0  0  0  0
 17 19  1  1  0  0  0
 20 19  1  0  0  0  0
 18 12  1  6  0  0  0
 16 21  1  1  0  0  0
 14 22  1  6  0  0  0
 13 23  1  6  0  0  0
 25 24  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 29 28  1  0  0  0  0
 28 30  1  1  0  0  0
 31 30  1  0  0  0  0
 29 23  1  6  0  0  0
 27 32  1  1  0  0  0
 25 33  1  6  0  0  0
 24 34  1  6  0  0  0
 36 35  1  0  0  0  0
 37 35  1  0  0  0  0
 38 36  1  0  0  0  0
 39 37  1  0  0  0  0
 40 38  1  0  0  0  0
 40 39  1  0  0  0  0
 39 41  1  1  0  0  0
 42 41  1  0  0  0  0
 40 34  1  6  0  0  0
 38 43  1  1  0  0  0
 36 44  1  6  0  0  0
 35 45  1  6  0  0  0
 47 46  1  0  0  0  0
 48 46  1  0  0  0  0
 49 47  1  0  0  0  0
 50 48  1  0  0  0  0
 51 49  1  0  0  0  0
 51 50  1  0  0  0  0
 50 52  1  1  0  0  0
 53 52  1  0  0  0  0
 51 45  1  6  0  0  0
 49 54  1  1  0  0  0
 47 55  1  6  0  0  0
 46 56  1  6  0  0  0
 58 57  1  0  0  0  0
 59 57  1  0  0  0  0
 60 58  1  0  0  0  0
 61 59  1  0  0  0  0
 62 60  1  0  0  0  0
 62 61  1  0  0  0  0
 61 63  1  1  0  0  0
 64 63  1  0  0  0  0
 62 56  1  6  0  0  0
 60 65  1  1  0  0  0
 58 66  1  6  0  0  0
 57 67  1  6  0  0  0
M  END

HMDB0012253
     RDKit          3D
Maltohexaose
129134  0  0  0  0  0  0  0  0999 V2000
   12.5849   -1.8515   -3.3988 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9555   -0.8983   -2.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6884   -0.2241   -1.9042 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8752   -1.1558   -1.3305 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4474   -0.8726   -0.0387 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4833    0.1496   -0.0753 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2981   -0.3555    0.3592 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1309   -0.2130   -0.5972 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4386   -0.6596   -1.9991 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4097    0.0636   -2.6420 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1094   -1.0393   -0.1291 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5845   -0.6056    1.1041 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0413    0.6537    0.9187 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6735    0.6824    1.0157 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9921    1.1843   -0.2371 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6725    0.0621   -1.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0643    0.6676   -2.3152 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8199    1.8093    0.1044 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0845    1.1123    1.0680 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1814    1.6793    1.1130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1371    0.7195    0.7748 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9253    1.1477   -0.4121 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8748    0.1041   -1.5391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6482   -1.0040   -1.2798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1842    1.6268   -0.1809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9385    0.9099    0.7481 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2205    1.4342    0.7295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1031    0.4550    0.2918 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9675    0.9410   -0.8278 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4928    0.3292   -2.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8007   -1.0244   -2.1801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3191    0.8541   -0.6154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8040   -0.3554   -0.2032 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.1204   -0.1965    0.2398 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0535   -0.8282   -0.5446 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.1400    0.1159   -0.9560 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.5224    1.3550   -1.5801 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8087    0.9622   -2.7016 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9700   -0.4360   -1.9268 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0897   -1.8023   -1.8686 C   0  0  2  0  0  0  0  0  0  0  0  0
  -14.2784   -2.2595   -2.4346 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0159   -2.3773   -0.4718 C   0  0  2  0  0  0  0  0  0  0  0  0
  -14.1257   -2.0267    0.2955 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7240   -1.9819    0.2031 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.8670   -3.0953    0.1451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9465   -1.0093    0.8564 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.7115   -1.6303    1.8315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0598    0.0846    1.4369 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3920   -0.3418    2.5599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2615    1.1235    2.0813 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0475    2.4839    2.3311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9310    0.4140    2.0121 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2170   -0.9535    2.1061 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7535    1.2038    2.4252 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1251    2.0528    3.2994 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2021    1.6026    2.1492 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9877    1.5461    3.2653 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6731   -0.6848    2.1196 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3124   -0.4619    3.4186 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7810    0.2762    1.6607 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7435    0.4595    2.6067 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6572   -0.5365    0.7648 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5438   -0.7119    2.1215 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1085    0.8472    0.3516 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3505    1.1821    0.8449 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9769    1.0035   -1.1222 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0839    2.0416   -1.4822 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9938   -2.7542   -3.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6079   -1.2793   -1.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5690   -0.1367   -3.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1555    0.1121   -2.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0108   -1.8210    0.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3676   -1.4564    0.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7510    0.8203   -0.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4901   -0.5559   -2.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6467   -1.7560   -2.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8755   -0.5025   -3.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8061   -1.3685    1.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3146   -0.3535    1.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7092    1.8578   -0.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9808   -0.6856   -0.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6341   -0.3552   -1.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.5652   -2.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9779    0.0485    0.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6246   -0.2610    0.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3562    2.0312   -0.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2031    0.5988   -2.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 02241203532D          

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M  END
> <DATABASE_ID>
HMDB0012253

> <DATABASE_NAME>
hmdb

> <SMILES>
OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C36H62O31/c37-1-7-13(43)14(44)21(51)32(58-7)64-27-9(3-39)60-34(23(53)16(27)46)66-29-11(5-41)62-36(25(55)18(29)48)67-30-12(6-42)61-35(24(54)19(30)49)65-28-10(4-40)59-33(22(52)17(28)47)63-26-8(2-38)57-31(56)20(50)15(26)45/h7-56H,1-6H2/t7-,8-,9-,10-,11-,12-,13-,14+,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31+,32-,33-,34-,35-,36-/m1/s1

> <INCHI_KEY>
OCIBBXPLUVYKCH-QXVNYKTNSA-N

> <FORMULA>
C36H62O31

> <MOLECULAR_WEIGHT>
990.8589

> <EXACT_MASS>
990.327505266

> <JCHEM_ACCEPTOR_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
92.07953111006793

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
20

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.52

> <JCHEM_LOGP>
-11.786717446333334

> <ALOGPS_LOGS>
-0.60

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.734849808648772

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.150734914654292

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6854877292317454

> <JCHEM_POLAR_SURFACE_AREA>
506.1300000000002

> <JCHEM_REFRACTIVITY>
197.9899

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.52e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α-maltohexaose

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0012253
     RDKit          3D
Maltohexaose
129134  0  0  0  0  0  0  0  0999 V2000
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M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      14.953 -24.352   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.953 -25.892   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      13.619 -23.582   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      13.619 -26.662   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.285 -24.352   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.285 -25.892   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.951 -23.582   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      10.951 -22.042   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      10.951 -26.662   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      13.619 -28.202   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      16.286 -26.663   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      16.286 -23.582   0.000  0.00  0.00           O+0
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HETATM   17  C   UNK     0      17.620 -21.272   0.000  0.00  0.00           C+0
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HETATM   23  O   UNK     0      21.621 -20.502   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      25.622 -18.192   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      25.622 -19.732   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      24.288 -17.422   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      24.288 -20.502   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      22.955 -18.192   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      22.955 -19.732   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      21.621 -17.422   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      21.621 -15.882   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      24.288 -22.042   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      26.956 -20.502   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      26.956 -17.422   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      30.957 -15.112   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      30.957 -16.652   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      29.623 -14.342   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      29.623 -17.422   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      28.290 -15.112   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      28.290 -16.652   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      26.956 -14.342   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      26.956 -12.802   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      29.623 -18.962   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      32.291 -17.422   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      32.291 -14.342   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      36.292 -12.032   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      36.292 -13.572   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      34.958 -11.262   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      34.958 -14.342   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      33.624 -12.032   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      33.624 -13.572   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      32.291 -11.262   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      32.291  -9.722   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      34.958 -15.882   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      37.625 -14.342   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      37.625 -11.262   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      41.626  -8.952   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      41.626 -10.492   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      40.293  -8.182   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      40.293 -11.262   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      38.959  -8.952   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      38.959 -10.492   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      37.625  -8.182   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      37.625  -6.642   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      40.293 -12.802   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      42.960 -11.262   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      42.960  -8.182   0.000  0.00  0.00           O+0
CONECT    1    2    3   12                                                  
CONECT    2    1    4   11                                                  
CONECT    3    1    5                                                       
CONECT    4    2    6   10                                                  
CONECT    5    3    6    7                                                  
CONECT    6    4    5    9                                                  
CONECT    7    5    8                                                       
CONECT    8    7                                                            
CONECT    9    6                                                            
CONECT   10    4                                                            
CONECT   11    2                                                            
CONECT   12    1   18                                                       
CONECT   13   14   15   23                                                  
CONECT   14   13   16   22                                                  
CONECT   15   13   17                                                       
CONECT   16   14   18   21                                                  
CONECT   17   15   18   19                                                  
CONECT   18   16   17   12                                                  
CONECT   19   17   20                                                       
CONECT   20   19                                                            
CONECT   21   16                                                            
CONECT   22   14                                                            
CONECT   23   13   29                                                       
CONECT   24   25   26   34                                                  
CONECT   25   24   27   33                                                  
CONECT   26   24   28                                                       
CONECT   27   25   29   32                                                  
CONECT   28   26   29   30                                                  
CONECT   29   27   28   23                                                  
CONECT   30   28   31                                                       
CONECT   31   30                                                            
CONECT   32   27                                                            
CONECT   33   25                                                            
CONECT   34   24   40                                                       
CONECT   35   36   37   45                                                  
CONECT   36   35   38   44                                                  
CONECT   37   35   39                                                       
CONECT   38   36   40   43                                                  
CONECT   39   37   40   41                                                  
CONECT   40   38   39   34                                                  
CONECT   41   39   42                                                       
CONECT   42   41                                                            
CONECT   43   38                                                            
CONECT   44   36                                                            
CONECT   45   35   51                                                       
CONECT   46   47   48   56                                                  
CONECT   47   46   49   55                                                  
CONECT   48   46   50                                                       
CONECT   49   47   51   54                                                  
CONECT   50   48   51   52                                                  
CONECT   51   49   50   45                                                  
CONECT   52   50   53                                                       
CONECT   53   52                                                            
CONECT   54   49                                                            
CONECT   55   47                                                            
CONECT   56   46   62                                                       
CONECT   57   58   59   67                                                  
CONECT   58   57   60   66                                                  
CONECT   59   57   61                                                       
CONECT   60   58   62   65                                                  
CONECT   61   59   62   63                                                  
CONECT   62   60   61   56                                                  
CONECT   63   61   64                                                       
CONECT   64   63                                                            
CONECT   65   60                                                            
CONECT   66   58                                                            
CONECT   67   57                                                            
MASTER        0    0    0    0    0    0    0    0   67    0  144    0
END

COMPND    HMDB0012253
HETATM    1  O1  UNL     1      12.585  -1.852  -3.399  1.00  0.00           O  
HETATM    2  C1  UNL     1      12.955  -0.898  -2.447  1.00  0.00           C  
HETATM    3  C2  UNL     1      11.688  -0.224  -1.904  1.00  0.00           C  
HETATM    4  O2  UNL     1      10.875  -1.156  -1.331  1.00  0.00           O  
HETATM    5  C3  UNL     1      10.447  -0.873  -0.039  1.00  0.00           C  
HETATM    6  O3  UNL     1       9.483   0.150  -0.075  1.00  0.00           O  
HETATM    7  C4  UNL     1       8.298  -0.356   0.359  1.00  0.00           C  
HETATM    8  C5  UNL     1       7.131  -0.213  -0.597  1.00  0.00           C  
HETATM    9  C6  UNL     1       7.439  -0.660  -1.999  1.00  0.00           C  
HETATM   10  O4  UNL     1       8.410   0.064  -2.642  1.00  0.00           O  
HETATM   11  O5  UNL     1       6.109  -1.039  -0.129  1.00  0.00           O  
HETATM   12  C7  UNL     1       5.584  -0.606   1.104  1.00  0.00           C  
HETATM   13  O6  UNL     1       5.041   0.654   0.919  1.00  0.00           O  
HETATM   14  C8  UNL     1       3.674   0.682   1.016  1.00  0.00           C  
HETATM   15  C9  UNL     1       2.992   1.184  -0.237  1.00  0.00           C  
HETATM   16  C10 UNL     1       2.673   0.062  -1.205  1.00  0.00           C  
HETATM   17  O7  UNL     1       2.064   0.668  -2.315  1.00  0.00           O  
HETATM   18  O8  UNL     1       1.820   1.809   0.104  1.00  0.00           O  
HETATM   19  C11 UNL     1       1.085   1.112   1.068  1.00  0.00           C  
HETATM   20  O9  UNL     1      -0.181   1.679   1.113  1.00  0.00           O  
HETATM   21  C12 UNL     1      -1.137   0.720   0.775  1.00  0.00           C  
HETATM   22  C13 UNL     1      -1.925   1.148  -0.412  1.00  0.00           C  
HETATM   23  C14 UNL     1      -1.875   0.104  -1.539  1.00  0.00           C  
HETATM   24  O10 UNL     1      -2.648  -1.004  -1.280  1.00  0.00           O  
HETATM   25  O11 UNL     1      -3.184   1.627  -0.181  1.00  0.00           O  
HETATM   26  C15 UNL     1      -3.939   0.910   0.748  1.00  0.00           C  
HETATM   27  O12 UNL     1      -5.221   1.434   0.729  1.00  0.00           O  
HETATM   28  C16 UNL     1      -6.103   0.455   0.292  1.00  0.00           C  
HETATM   29  C17 UNL     1      -6.967   0.941  -0.828  1.00  0.00           C  
HETATM   30  C18 UNL     1      -6.493   0.329  -2.126  1.00  0.00           C  
HETATM   31  O13 UNL     1      -6.801  -1.024  -2.180  1.00  0.00           O  
HETATM   32  O14 UNL     1      -8.319   0.854  -0.615  1.00  0.00           O  
HETATM   33  C19 UNL     1      -8.804  -0.355  -0.203  1.00  0.00           C  
HETATM   34  O15 UNL     1     -10.120  -0.197   0.240  1.00  0.00           O  
HETATM   35  C20 UNL     1     -11.053  -0.828  -0.545  1.00  0.00           C  
HETATM   36  C21 UNL     1     -12.140   0.116  -0.956  1.00  0.00           C  
HETATM   37  C22 UNL     1     -11.522   1.355  -1.580  1.00  0.00           C  
HETATM   38  O16 UNL     1     -10.809   0.962  -2.702  1.00  0.00           O  
HETATM   39  O17 UNL     1     -12.970  -0.436  -1.927  1.00  0.00           O  
HETATM   40  C23 UNL     1     -13.090  -1.802  -1.869  1.00  0.00           C  
HETATM   41  O18 UNL     1     -14.278  -2.260  -2.435  1.00  0.00           O  
HETATM   42  C24 UNL     1     -13.016  -2.377  -0.472  1.00  0.00           C  
HETATM   43  O19 UNL     1     -14.126  -2.027   0.295  1.00  0.00           O  
HETATM   44  C25 UNL     1     -11.724  -1.982   0.203  1.00  0.00           C  
HETATM   45  O20 UNL     1     -10.867  -3.095   0.145  1.00  0.00           O  
HETATM   46  C26 UNL     1      -7.947  -1.009   0.856  1.00  0.00           C  
HETATM   47  O21 UNL     1      -8.711  -1.630   1.832  1.00  0.00           O  
HETATM   48  C27 UNL     1      -7.060   0.085   1.437  1.00  0.00           C  
HETATM   49  O22 UNL     1      -6.392  -0.342   2.560  1.00  0.00           O  
HETATM   50  C28 UNL     1      -3.261   1.123   2.081  1.00  0.00           C  
HETATM   51  O23 UNL     1      -3.047   2.484   2.331  1.00  0.00           O  
HETATM   52  C29 UNL     1      -1.931   0.414   2.012  1.00  0.00           C  
HETATM   53  O24 UNL     1      -2.217  -0.954   2.106  1.00  0.00           O  
HETATM   54  C30 UNL     1       1.754   1.204   2.425  1.00  0.00           C  
HETATM   55  O25 UNL     1       1.125   2.053   3.299  1.00  0.00           O  
HETATM   56  C31 UNL     1       3.202   1.603   2.149  1.00  0.00           C  
HETATM   57  O26 UNL     1       3.988   1.546   3.265  1.00  0.00           O  
HETATM   58  C32 UNL     1       6.673  -0.685   2.120  1.00  0.00           C  
HETATM   59  O27 UNL     1       6.312  -0.462   3.419  1.00  0.00           O  
HETATM   60  C33 UNL     1       7.781   0.276   1.661  1.00  0.00           C  
HETATM   61  O28 UNL     1       8.743   0.460   2.607  1.00  0.00           O  
HETATM   62  C34 UNL     1      11.657  -0.537   0.765  1.00  0.00           C  
HETATM   63  O29 UNL     1      11.544  -0.712   2.122  1.00  0.00           O  
HETATM   64  C35 UNL     1      12.108   0.847   0.352  1.00  0.00           C  
HETATM   65  O30 UNL     1      13.351   1.182   0.845  1.00  0.00           O  
HETATM   66  C36 UNL     1      11.977   1.004  -1.122  1.00  0.00           C  
HETATM   67  O31 UNL     1      11.084   2.042  -1.482  1.00  0.00           O  
HETATM   68  H1  UNL     1      12.994  -2.754  -3.215  1.00  0.00           H  
HETATM   69  H2  UNL     1      13.608  -1.279  -1.662  1.00  0.00           H  
HETATM   70  H3  UNL     1      13.569  -0.137  -3.014  1.00  0.00           H  
HETATM   71  H4  UNL     1      11.155   0.112  -2.846  1.00  0.00           H  
HETATM   72  H5  UNL     1      10.011  -1.821   0.355  1.00  0.00           H  
HETATM   73  H6  UNL     1       8.368  -1.456   0.618  1.00  0.00           H  
HETATM   74  H7  UNL     1       6.751   0.820  -0.627  1.00  0.00           H  
HETATM   75  H8  UNL     1       6.490  -0.556  -2.586  1.00  0.00           H  
HETATM   76  H9  UNL     1       7.647  -1.756  -2.001  1.00  0.00           H  
HETATM   77  H10 UNL     1       8.875  -0.503  -3.315  1.00  0.00           H  
HETATM   78  H11 UNL     1       4.806  -1.368   1.342  1.00  0.00           H  
HETATM   79  H12 UNL     1       3.315  -0.353   1.195  1.00  0.00           H  
HETATM   80  H13 UNL     1       3.709   1.858  -0.756  1.00  0.00           H  
HETATM   81  H14 UNL     1       1.981  -0.686  -0.818  1.00  0.00           H  
HETATM   82  H15 UNL     1       3.634  -0.355  -1.588  1.00  0.00           H  
HETATM   83  H16 UNL     1       2.475   1.565  -2.469  1.00  0.00           H  
HETATM   84  H17 UNL     1       0.978   0.048   0.808  1.00  0.00           H  
HETATM   85  H18 UNL     1      -0.625  -0.261   0.515  1.00  0.00           H  
HETATM   86  H19 UNL     1      -1.356   2.031  -0.858  1.00  0.00           H  
HETATM   87  H20 UNL     1      -2.203   0.599  -2.498  1.00  0.00           H  
HETATM   88  H21 UNL     1      -0.837  -0.227  -1.713  1.00  0.00           H  
HETATM   89  H22 UNL     1      -2.142  -1.859  -1.264  1.00  0.00           H  
HETATM   90  H23 UNL     1      -3.874  -0.139   0.474  1.00  0.00           H  
HETATM   91  H24 UNL     1      -5.564  -0.478   0.035  1.00  0.00           H  
HETATM   92  H25 UNL     1      -6.756   2.057  -0.916  1.00  0.00           H  
HETATM   93  H26 UNL     1      -6.896   0.878  -3.005  1.00  0.00           H  
HETATM   94  H27 UNL     1      -5.382   0.415  -2.133  1.00  0.00           H  
HETATM   95  H28 UNL     1      -6.189  -1.519  -2.809  1.00  0.00           H  
HETATM   96  H29 UNL     1      -8.864  -1.001  -1.105  1.00  0.00           H  
HETATM   97  H30 UNL     1     -10.621  -1.306  -1.446  1.00  0.00           H  
HETATM   98  H31 UNL     1     -12.725   0.491  -0.085  1.00  0.00           H  
HETATM   99  H32 UNL     1     -12.327   2.064  -1.884  1.00  0.00           H  
HETATM  100  H33 UNL     1     -10.846   1.817  -0.835  1.00  0.00           H  
HETATM  101  H34 UNL     1     -10.179   1.672  -3.033  1.00  0.00           H  
HETATM  102  H35 UNL     1     -12.217  -2.228  -2.423  1.00  0.00           H  
HETATM  103  H36 UNL     1     -14.137  -3.069  -3.017  1.00  0.00           H  
HETATM  104  H37 UNL     1     -13.050  -3.478  -0.586  1.00  0.00           H  
HETATM  105  H38 UNL     1     -14.885  -2.594  -0.045  1.00  0.00           H  
HETATM  106  H39 UNL     1     -11.966  -1.688   1.240  1.00  0.00           H  
HETATM  107  H40 UNL     1     -10.960  -3.496  -0.754  1.00  0.00           H  
HETATM  108  H41 UNL     1      -7.278  -1.766   0.413  1.00  0.00           H  
HETATM  109  H42 UNL     1      -8.228  -1.778   2.670  1.00  0.00           H  
HETATM  110  H43 UNL     1      -7.615   1.005   1.681  1.00  0.00           H  
HETATM  111  H44 UNL     1      -6.238   0.427   3.151  1.00  0.00           H  
HETATM  112  H45 UNL     1      -3.857   0.649   2.885  1.00  0.00           H  
HETATM  113  H46 UNL     1      -3.049   2.562   3.338  1.00  0.00           H  
HETATM  114  H47 UNL     1      -1.304   0.660   2.901  1.00  0.00           H  
HETATM  115  H48 UNL     1      -2.579  -1.114   2.995  1.00  0.00           H  
HETATM  116  H49 UNL     1       1.780   0.187   2.855  1.00  0.00           H  
HETATM  117  H50 UNL     1       1.391   2.992   3.233  1.00  0.00           H  
HETATM  118  H51 UNL     1       3.174   2.621   1.712  1.00  0.00           H  
HETATM  119  H52 UNL     1       4.755   2.170   3.204  1.00  0.00           H  
HETATM  120  H53 UNL     1       7.138  -1.703   2.030  1.00  0.00           H  
HETATM  121  H54 UNL     1       6.621   0.433   3.710  1.00  0.00           H  
HETATM  122  H55 UNL     1       7.257   1.206   1.353  1.00  0.00           H  
HETATM  123  H56 UNL     1       9.038   1.406   2.603  1.00  0.00           H  
HETATM  124  H57 UNL     1      12.461  -1.261   0.435  1.00  0.00           H  
HETATM  125  H58 UNL     1      10.820  -1.321   2.387  1.00  0.00           H  
HETATM  126  H59 UNL     1      11.360   1.558   0.814  1.00  0.00           H  
HETATM  127  H60 UNL     1      13.299   1.932   1.516  1.00  0.00           H  
HETATM  128  H61 UNL     1      12.977   1.385  -1.490  1.00  0.00           H  
HETATM  129  H62 UNL     1      10.539   1.780  -2.252  1.00  0.00           H  
CONECT    1    2   68
CONECT    2    3   69   70
CONECT    3    4   66   71
CONECT    4    5
CONECT    5    6   62   72
CONECT    6    7
CONECT    7    8   60   73
CONECT    8    9   11   74
CONECT    9   10   75   76
CONECT   10   77
CONECT   11   12
CONECT   12   13   58   78
CONECT   13   14
CONECT   14   15   56   79
CONECT   15   16   18   80
CONECT   16   17   81   82
CONECT   17   83
CONECT   18   19
CONECT   19   20   54   84
CONECT   20   21
CONECT   21   22   52   85
CONECT   22   23   25   86
CONECT   23   24   87   88
CONECT   24   89
CONECT   25   26
CONECT   26   27   50   90
CONECT   27   28
CONECT   28   29   48   91
CONECT   29   30   32   92
CONECT   30   31   93   94
CONECT   31   95
CONECT   32   33
CONECT   33   34   46   96
CONECT   34   35
CONECT   35   36   44   97
CONECT   36   37   39   98
CONECT   37   38   99  100
CONECT   38  101
CONECT   39   40
CONECT   40   41   42  102
CONECT   41  103
CONECT   42   43   44  104
CONECT   43  105
CONECT   44   45  106
CONECT   45  107
CONECT   46   47   48  108
CONECT   47  109
CONECT   48   49  110
CONECT   49  111
CONECT   50   51   52  112
CONECT   51  113
CONECT   52   53  114
CONECT   53  115
CONECT   54   55   56  116
CONECT   55  117
CONECT   56   57  118
CONECT   57  119
CONECT   58   59   60  120
CONECT   59  121
CONECT   60   61  122
CONECT   61  123
CONECT   62   63   64  124
CONECT   63  125
CONECT   64   65   66  126
CONECT   65  127
CONECT   66   67  128
CONECT   67  129
END

HMDB0012253
     RDKit          3D
Maltohexaose
129134  0  0  0  0  0  0  0  0999 V2000
   12.5849   -1.8515   -3.3988 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9555   -0.8983   -2.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6884   -0.2241   -1.9042 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8752   -1.1558   -1.3305 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4474   -0.8726   -0.0387 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4833    0.1496   -0.0753 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2981   -0.3555    0.3592 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1309   -0.2130   -0.5972 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4386   -0.6596   -1.9991 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4097    0.0636   -2.6420 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1094   -1.0393   -0.1291 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5845   -0.6056    1.1041 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0413    0.6537    0.9187 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6735    0.6824    1.0157 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9921    1.1843   -0.2371 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6725    0.0621   -1.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0643    0.6676   -2.3152 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8199    1.8093    0.1044 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0845    1.1123    1.0680 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1814    1.6793    1.1130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1371    0.7195    0.7748 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9253    1.1477   -0.4121 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8748    0.1041   -1.5391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6482   -1.0040   -1.2798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1842    1.6268   -0.1809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9385    0.9099    0.7481 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2205    1.4342    0.7295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1031    0.4550    0.2918 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9675    0.9410   -0.8278 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4928    0.3292   -2.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8007   -1.0244   -2.1801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3191    0.8541   -0.6154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8040   -0.3554   -0.2032 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.1204   -0.1965    0.2398 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -14.1257   -2.0267    0.2955 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7240   -1.9819    0.2031 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.8670   -3.0953    0.1451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9465   -1.0093    0.8564 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.7115   -1.6303    1.8315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0598    0.0846    1.4369 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3920   -0.3418    2.5599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2615    1.1235    2.0813 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0475    2.4839    2.3311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9310    0.4140    2.0121 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2170   -0.9535    2.1061 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7535    1.2038    2.4252 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1251    2.0528    3.2994 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2021    1.6026    2.1492 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9877    1.5461    3.2653 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6731   -0.6848    2.1196 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3124   -0.4619    3.4186 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7810    0.2762    1.6607 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7435    0.4595    2.6067 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6572   -0.5365    0.7648 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5438   -0.7119    2.1215 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1085    0.8472    0.3516 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3505    1.1821    0.8449 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9769    1.0035   -1.1222 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0839    2.0416   -1.4822 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9938   -2.7542   -3.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6079   -1.2793   -1.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5690   -0.1367   -3.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1555    0.1121   -2.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0108   -1.8210    0.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3676   -1.4564    0.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7510    0.8203   -0.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4901   -0.5559   -2.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6467   -1.7560   -2.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8755   -0.5025   -3.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8061   -1.3685    1.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3146   -0.3535    1.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7092    1.8578   -0.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9808   -0.6856   -0.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6341   -0.3552   -1.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.5652   -2.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9779    0.0485    0.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6246   -0.2610    0.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3562    2.0312   -0.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8369   -0.2272   -1.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8737   -0.1389    0.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5640   -0.4776    0.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.8642   -1.0005   -1.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1741    2.6215    1.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
alpha-D-GLCP-(1->4)-alpha-D-GLCP-(1->4)-alpha-D-GLCP-(1->4)-alpha-D-GLCP-(1->4)-alpha-D-GLCP-(1->4)-alpha-D-GLCP	ChEBI
WURCS=2.0/1,6,5/[a2122h-1a_1-5]/1-1-1-1-1-1/a4-b1_b4-c1_c4-D1_d4-e1_e4-F1	ChEBI
a-D-GLCP-(1->4)-a-D-GLCP-(1->4)-a-D-GLCP-(1->4)-a-D-GLCP-(1->4)-a-D-GLCP-(1->4)-a-D-GLCP	Generator
Α-D-GLCP-(1->4)-α-D-GLCP-(1->4)-α-D-GLCP-(1->4)-α-D-GLCP-(1->4)-α-D-GLCP-(1->4)-α-D-GLCP	Generator
Maltohexanose DP6	HMDB
a-Maltohexaose	HMDB
Α-maltohexaose	HMDB
Maltohexaose	MeSH

Chemical Formula

C₃₆H₆₂O₃₁

Average Molecular Weight

990.8589

Monoisotopic Molecular Weight

990.327505266

IUPAC Name

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

Traditional Name

α-maltohexaose

CAS Registry Number

34620-77-4

SMILES

OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C36H62O31/c37-1-7-13(43)14(44)21(51)32(58-7)64-27-9(3-39)60-34(23(53)16(27)46)66-29-11(5-41)62-36(25(55)18(29)48)67-30-12(6-42)61-35(24(54)19(30)49)65-28-10(4-40)59-33(22(52)17(28)47)63-26-8(2-38)57-31(56)20(50)15(26)45/h7-56H,1-6H2/t7-,8-,9-,10-,11-,12-,13-,14+,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31+,32-,33-,34-,35-,36-/m1/s1

InChI Key

OCIBBXPLUVYKCH-QXVNYKTNSA-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

maltohexaose hexasaccharide (CHEBI:61953 )

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	1377.62 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	Not Available	Not Available
LogP	-12.989 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M-H]-	Baker	279.967	30932474

Predicted Molecular Properties

Property	Value	Source
Water Solubility	252 g/L	ALOGPS
logP	-2.5	ALOGPS
logP	-12	ChemAxon
logS	-0.6	ALOGPS
pKa (Strongest Acidic)	11.15	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	31	ChemAxon
Hydrogen Donor Count	20	ChemAxon
Polar Surface Area	506.13 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	197.99 m³·mol⁻¹	ChemAxon
Polarizability	92.08 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	275.2	32859911
AllCCS	[M+H-H2O]+	276.0	32859911
AllCCS	[M+NH4]+	274.5	32859911
AllCCS	[M+Na]+	274.2	32859911
AllCCS	[M-H]-	280.8	32859911
AllCCS	[M+Na-2H]-	285.2	32859911
AllCCS	[M+HCOO]-	290.2	32859911

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Maltohexaose 10V, Positive-QTOF	splash10-022j-0605538059-ecfce7e80c18b4fda045	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Maltohexaose 20V, Positive-QTOF	splash10-08gv-0807759053-231ffd53e9bc79e901d3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Maltohexaose 40V, Positive-QTOF	splash10-08gu-0906223021-9eb02fa61e039b7ce67e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Maltohexaose 10V, Negative-QTOF	splash10-00dr-0211212129-cd7ad365fd2b2cb0df46	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Maltohexaose 20V, Negative-QTOF	splash10-00di-0412213029-0e4d854ce072c0cff03c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Maltohexaose 40V, Negative-QTOF	splash10-004l-1926122112-e152a4323e2e58d783c9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Maltohexaose 10V, Negative-QTOF	splash10-000i-0000000019-c3268d693555664f49d9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Maltohexaose 20V, Negative-QTOF	splash10-0a70-7213001069-cf99e3064fb8b32232ae	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Maltohexaose 40V, Negative-QTOF	splash10-0a6r-9733155373-ac507562bffac29d8754	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Maltohexaose 10V, Positive-QTOF	splash10-006x-0200001019-3ee7406b8db4382b4060	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Maltohexaose 20V, Positive-QTOF	splash10-0234-0402101039-54da292aa05f0f5e7d22	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Maltohexaose 40V, Positive-QTOF	splash10-0007-9601000005-6d507b2b423ff6722c6f	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB001191

KNApSAcK ID

Not Available

Chemspider ID

4450599

KEGG Compound ID

C01936

BioCyc ID

MALTOHEXAOSE

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5288409

PDB ID

Not Available

ChEBI ID

61953

Food Biomarker Ontology

Not Available

VMH ID

M02447

MarkerDB ID

Not Available

Good Scents ID

rw1256381

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Maltohexaose (HMDB0012253)

MOL for HMDB0012253 (Maltohexaose)

3D MOL for HMDB0012253 (Maltohexaose)

3D SDF for HMDB0012253 (Maltohexaose)

3D-SDF for HMDB0012253 (Maltohexaose)

PDB for HMDB0012253 (Maltohexaose)

3D PDB for HMDB0012253 (Maltohexaose)

SMILES for HMDB0012253 (Maltohexaose)

INCHI for HMDB0012253 (Maltohexaose)

Structure for HMDB0012253 (Maltohexaose)

3D Structure for HMDB0012253 (Maltohexaose)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra

NMR Spectra