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Showing metabocard for Maltoheptaose (HMDB0013000)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2009-07-25 00:11:23 UTC
Update Date2021-09-14 15:44:42 UTC
HMDB IDHMDB0013000
Secondary Accession Numbers
  • HMDB13000
Metabolite Identification
Common NameMaltoheptaose
DescriptionMaltoheptaose is a polysaccharide with 7 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).
Structure
Data?1582753082
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0013000 (Maltoheptaose)

            
  Mrv1652305231821352D          

 78 84  0  0  1  0            999 V2000
   -8.1011    5.0531    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.1011    4.2281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8156    5.4656    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.5300    5.0531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8156    6.2906    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3866    6.2906    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6722    5.0531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1011    6.7031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3866    5.4656    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.5300    6.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2445    6.2906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9589    3.4031    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.9589    2.5781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6733    3.8156    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.3878    3.4031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6733    4.6406    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.2444    4.6406    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.5300    3.4031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9589    5.0531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2444    3.8156    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.3878    5.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1023    4.6406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2432    6.7031    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2432    5.8781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9578    7.1156    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6722    6.7031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9578    7.9406    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5288    7.9406    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8144    6.7031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2432    8.3531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5288    7.1156    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6722    8.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3867    7.9406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3855    8.3531    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3855    7.5281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1000    8.7655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8144    8.3531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1000    9.5906    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6710    9.5906    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9566   10.0031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9566    8.3531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3855   10.0031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6710    8.7655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8144   10.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5289    9.5906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4723   10.0031    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4723    9.1781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2422   10.4156    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2422   11.2406    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1868   11.2406    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9012   11.6531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6299    9.8744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4723   11.6531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1868   10.4156    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9566   11.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6711   11.2406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3301   11.6531    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3301   10.8280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6156   12.0656    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6156   12.8905    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0446   12.8905    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7590   13.3031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7590   11.6531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3301   13.3031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0446   12.0656    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9012   13.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1867   12.8905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1879   13.3031    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1879   12.4781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4734   13.7156    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4734   14.5406    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9024   14.5406    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6168   14.9531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6168   13.3031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1879   14.9531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9024   13.7156    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7590   14.9531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0445   14.5406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  5  8  1  0  0  0  0
  3  1  1  0  0  0  0
  8  6  1  0  0  0  0
  1  9  1  0  0  0  0
  6  9  1  0  0  0  0
  1  2  1  1  0  0  0
  3  4  1  6  0  0  0
  5 10  1  1  0  0  0
  6 26  1  6  0  0  0
  9  7  1  6  0  0  0
 10 11  1  0  0  0  0
 16 14  1  0  0  0  0
 16 19  1  0  0  0  0
 14 12  1  0  0  0  0
 19 17  1  0  0  0  0
 12 20  1  0  0  0  0
 17 20  1  0  0  0  0
 12 13  1  1  0  0  0
 14 15  1  6  0  0  0
 16 21  1  1  0  0  0
 17  4  1  6  0  0  0
 20 18  1  6  0  0  0
 21 22  1  0  0  0  0
 27 25  1  0  0  0  0
 27 30  1  0  0  0  0
 25 23  1  0  0  0  0
 30 28  1  0  0  0  0
 23 31  1  0  0  0  0
 28 31  1  0  0  0  0
 23 24  1  1  0  0  0
 25 26  1  6  0  0  0
 27 32  1  1  0  0  0
 28 37  1  6  0  0  0
 31 29  1  6  0  0  0
 32 33  1  0  0  0  0
 38 36  1  0  0  0  0
 38 42  1  0  0  0  0
 36 34  1  0  0  0  0
 42 39  1  0  0  0  0
 34 43  1  0  0  0  0
 39 43  1  0  0  0  0
 34 35  1  1  0  0  0
 36 37  1  6  0  0  0
 38 44  1  1  0  0  0
 39 40  1  6  0  0  0
 43 41  1  6  0  0  0
 44 45  1  0  0  0  0
 48 40  1  6  0  0  0
 49 48  1  0  0  0  0
 49 53  1  0  0  0  0
 48 46  1  0  0  0  0
 53 50  1  0  0  0  0
 46 54  1  0  0  0  0
 50 54  1  0  0  0  0
 46 47  1  1  0  0  0
 49 55  1  1  0  0  0
 50 51  1  6  0  0  0
 54 52  1  6  0  0  0
 55 56  1  0  0  0  0
 59 51  1  6  0  0  0
 60 59  1  0  0  0  0
 60 64  1  0  0  0  0
 59 57  1  0  0  0  0
 64 61  1  0  0  0  0
 57 65  1  0  0  0  0
 61 65  1  0  0  0  0
 57 58  1  1  0  0  0
 60 66  1  1  0  0  0
 61 62  1  6  0  0  0
 65 63  1  6  0  0  0
 66 67  1  0  0  0  0
 70 62  1  6  0  0  0
 71 70  1  0  0  0  0
 71 75  1  0  0  0  0
 70 68  1  0  0  0  0
 75 72  1  0  0  0  0
 68 76  1  0  0  0  0
 72 76  1  0  0  0  0
 68 69  1  1  0  0  0
 71 77  1  1  0  0  0
 72 73  1  6  0  0  0
 76 74  1  6  0  0  0
 77 78  1  0  0  0  0
M  END
Download

3D MOL for HMDB0013000 (Maltoheptaose)

HMDB0013000
     RDKit          3D
Maltoheptaose
150156  0  0  0  0  0  0  0  0999 V2000
  -15.4197    3.0541   -2.9461 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4795    3.4160   -2.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8916    2.1760   -1.2961 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.9802    2.6637   -0.4064 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6224    1.7961    0.6272 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.1665    0.6366    0.0544 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8601    0.2987    0.3250 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.1401    0.0490   -0.9782 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.3909    1.2525   -1.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1944    2.3783   -1.6209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2122   -0.9884   -0.9115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4970   -0.9864    0.2892 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5484   -1.9759    0.2310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2552   -1.5230    0.3126 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3543   -2.0721   -0.7605 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3131   -1.1977   -1.9814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5837   -1.8547   -2.9822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0688   -2.3234   -0.3181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5744   -1.2790    0.3911 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1871   -1.4049    0.6548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4490   -0.4072    0.0276 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2874   -1.0212   -0.6706 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5656   -1.4668   -2.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6391   -2.3126   -2.2138 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8270   -0.1926   -0.7134 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4564   -0.0467    0.5017 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5231   -0.8916    0.6462 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7693   -0.3490    0.7173 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5645   -0.8998   -0.4391 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4866    0.1426   -1.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1580    1.2940   -1.1756 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8587   -1.1974   -0.1849 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4964   -0.5463    0.8264 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7532   -1.1802    0.9699 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8117   -0.3578    0.6411 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5928   -0.9442   -0.5238 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3306   -0.1900   -1.8181 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9802   -0.8963   -2.8335 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9445   -0.9823   -0.3158 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4912    0.1925    0.1926 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8647    0.1692    0.2260 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4954    1.1808   -0.4591 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.3191    0.5269   -1.5622 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9407    1.0933   -2.9210 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5728    0.9503   -3.1470 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6800    0.6780   -1.3620 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9950    0.0637   -0.1457 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.2487   -1.1366   -0.1020 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5340    0.9935    0.9572 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.1694    0.1836    2.0292 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4079    1.8965    0.5271 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.8310    3.0764   -0.0569 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9944    0.4438    1.6027 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9185    0.0206    2.5541 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7121   -0.3133    1.8694 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0261    0.2099    2.9660 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8314   -0.5911    2.1598 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4264   -1.5657    2.9708 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3594   -0.8044    2.0611 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7661   -0.0745    3.0920 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4663   -0.0673    1.6056 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1836   -1.3329    2.1186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8410    0.5106    1.1112 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6832    1.7869    0.5975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3183   -1.1078    1.6993 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4961   -1.5121    2.7576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5963   -1.9162    1.6365 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4261   -1.4735    2.6672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4376   -1.3338    1.4535 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.2567   -2.6602    1.7962 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8713   -1.0384    1.0552 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.7066   -1.0875    2.1355 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9346    1.5674    1.3953 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0013000 (Maltoheptaose)

            
  Mrv1652305231821352D          

 78 84  0  0  1  0            999 V2000
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 10 11  1  0  0  0  0
 16 14  1  0  0  0  0
 16 19  1  0  0  0  0
 14 12  1  0  0  0  0
 19 17  1  0  0  0  0
 12 20  1  0  0  0  0
 17 20  1  0  0  0  0
 12 13  1  1  0  0  0
 14 15  1  6  0  0  0
 16 21  1  1  0  0  0
 17  4  1  6  0  0  0
 20 18  1  6  0  0  0
 21 22  1  0  0  0  0
 27 25  1  0  0  0  0
 27 30  1  0  0  0  0
 25 23  1  0  0  0  0
 30 28  1  0  0  0  0
 23 31  1  0  0  0  0
 28 31  1  0  0  0  0
 23 24  1  1  0  0  0
 25 26  1  6  0  0  0
 27 32  1  1  0  0  0
 28 37  1  6  0  0  0
 31 29  1  6  0  0  0
 32 33  1  0  0  0  0
 38 36  1  0  0  0  0
 38 42  1  0  0  0  0
 36 34  1  0  0  0  0
 42 39  1  0  0  0  0
 34 43  1  0  0  0  0
 39 43  1  0  0  0  0
 34 35  1  1  0  0  0
 36 37  1  6  0  0  0
 38 44  1  1  0  0  0
 39 40  1  6  0  0  0
 43 41  1  6  0  0  0
 44 45  1  0  0  0  0
 48 40  1  6  0  0  0
 49 48  1  0  0  0  0
 49 53  1  0  0  0  0
 48 46  1  0  0  0  0
 53 50  1  0  0  0  0
 46 54  1  0  0  0  0
 50 54  1  0  0  0  0
 46 47  1  1  0  0  0
 49 55  1  1  0  0  0
 50 51  1  6  0  0  0
 54 52  1  6  0  0  0
 55 56  1  0  0  0  0
 59 51  1  6  0  0  0
 60 59  1  0  0  0  0
 60 64  1  0  0  0  0
 59 57  1  0  0  0  0
 64 61  1  0  0  0  0
 57 65  1  0  0  0  0
 61 65  1  0  0  0  0
 57 58  1  1  0  0  0
 60 66  1  1  0  0  0
 61 62  1  6  0  0  0
 65 63  1  6  0  0  0
 66 67  1  0  0  0  0
 70 62  1  6  0  0  0
 71 70  1  0  0  0  0
 71 75  1  0  0  0  0
 70 68  1  0  0  0  0
 75 72  1  0  0  0  0
 68 76  1  0  0  0  0
 72 76  1  0  0  0  0
 68 69  1  1  0  0  0
 71 77  1  1  0  0  0
 72 73  1  6  0  0  0
 76 74  1  6  0  0  0
 77 78  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0013000

> <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[C@H]7[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]7CO)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/C42H72O36/c43-1-8-15(50)16(51)24(59)37(67-8)74-31-10(3-45)69-39(26(61)18(31)53)76-33-12(5-47)71-41(28(63)20(33)55)78-35-14(7-49)72-42(29(64)22(35)57)77-34-13(6-48)70-40(27(62)21(34)56)75-32-11(4-46)68-38(25(60)19(32)54)73-30-9(2-44)66-36(65)23(58)17(30)52/h8-65H,1-7H2/t8-,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+,37-,38-,39-,40-,41-,42-/m1/s1

> <INCHI_KEY>
BNABBHGYYMZMOA-AHIHXIOASA-N

> <FORMULA>
C42H72O36

> <MOLECULAR_WEIGHT>
1153.002

> <EXACT_MASS>
1152.380328638

> <JCHEM_ACCEPTOR_COUNT>
36

> <JCHEM_ATOM_COUNT>
150

> <JCHEM_AVERAGE_POLARIZABILITY>
107.11132962563133

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
23

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

> <ALOGPS_LOGP>
-2.46

> <JCHEM_LOGP>
-13.557553092

> <ALOGPS_LOGS>
-0.63

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.684720883374817

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.131650584846009

> <JCHEM_PKA_STRONGEST_BASIC>
-3.944508597892285

> <JCHEM_POLAR_SURFACE_AREA>
585.2800000000003

> <JCHEM_REFRACTIVITY>
230.40320000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.72e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α-maltoheptaose

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0013000 (Maltoheptaose)

HMDB0013000
     RDKit          3D
Maltoheptaose
150156  0  0  0  0  0  0  0  0999 V2000
  -15.4197    3.0541   -2.9461 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4795    3.4160   -2.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8916    2.1760   -1.2961 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.9802    2.6637   -0.4064 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6224    1.7961    0.6272 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.1665    0.6366    0.0544 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8601    0.2987    0.3250 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.1401    0.0490   -0.9782 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.3909    1.2525   -1.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1944    2.3783   -1.6209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2122   -0.9884   -0.9115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4970   -0.9864    0.2892 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5484   -1.9759    0.2310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2552   -1.5230    0.3126 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3543   -2.0721   -0.7605 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3131   -1.1977   -1.9814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5837   -1.8547   -2.9822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0688   -2.3234   -0.3181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5744   -1.2790    0.3911 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1871   -1.4049    0.6548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4490   -0.4072    0.0276 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2874   -1.0212   -0.6706 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5656   -1.4668   -2.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6391   -2.3126   -2.2138 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8270   -0.1926   -0.7134 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4564   -0.0467    0.5017 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5231   -0.8916    0.6462 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7693   -0.3490    0.7173 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5645   -0.8998   -0.4391 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4866    0.1426   -1.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1580    1.2940   -1.1756 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8587   -1.1974   -0.1849 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4964   -0.5463    0.8264 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7532   -1.1802    0.9699 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8117   -0.3578    0.6411 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5928   -0.9442   -0.5238 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3306   -0.1900   -1.8181 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9802   -0.8963   -2.8335 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9445   -0.9823   -0.3158 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4912    0.1925    0.1926 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8647    0.1692    0.2260 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4954    1.1808   -0.4591 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.3191    0.5269   -1.5622 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9407    1.0933   -2.9210 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5728    0.9503   -3.1470 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6800    0.6780   -1.3620 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9950    0.0637   -0.1457 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.2487   -1.1366   -0.1020 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5340    0.9935    0.9572 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.1694    0.1836    2.0292 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4079    1.8965    0.5271 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.8310    3.0764   -0.0569 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9944    0.4438    1.6027 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9185    0.0206    2.5541 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7121   -0.3133    1.8694 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0261    0.2099    2.9660 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8314   -0.5911    2.1598 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4264   -1.5657    2.9708 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3594   -0.8044    2.0611 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7661   -0.0745    3.0920 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4663   -0.0673    1.6056 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1836   -1.3329    2.1186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8410    0.5106    1.1112 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6832    1.7869    0.5975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3183   -1.1078    1.6993 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4961   -1.5121    2.7576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5963   -1.9162    1.6365 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4261   -1.4735    2.6672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4376   -1.3338    1.4535 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.2567   -2.6602    1.7962 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8713   -1.0384    1.0552 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.7066   -1.0875    2.1355 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9346    1.5674    1.3953 C   0  0  2  0  0  0  0  0  0  0  0  0
  -13.7493    1.1124    2.6705 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7400    0.6482    0.5024 C   0  0  1  0  0  0  0  0  0  0  0  0
  -15.9227    0.2445    1.1188 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0584    1.4360   -0.7437 C   0  0  2  0  0  0  0  0  0  0  0  0
  -15.5160    0.5178   -1.6879 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1440    2.2330   -3.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0150    4.0111   -1.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6668    4.0534   -2.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4412    1.5826   -2.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8774    2.3156    1.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3356    1.0158    0.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8963   -0.2550   -1.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0157    1.0484   -2.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4831    1.4722   -0.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9807    3.0328   -0.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0932    0.0150    0.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2934   -0.4106    0.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7811   -3.0644   -1.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3628   -1.0734   -2.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8653   -0.2074   -1.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8062   -2.8208   -2.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6606   -0.3690   -0.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1328    0.1993   -0.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0152   -1.9653   -0.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5801   -0.6210   -2.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3420   -2.0715   -2.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4076   -3.2738   -2.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9090    0.9923    0.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7955    0.7565    0.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0117   -1.7823   -0.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4052    0.3810   -1.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8868   -0.3023   -2.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6824    2.1170   -1.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7228    0.4832    0.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5042    0.6481    0.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2677   -1.9965   -0.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6677    0.8502   -1.7734 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2427   -0.2505   -2.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4977   -0.6726   -3.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1733    1.0693   -0.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8085    1.8761   -0.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1192   -0.5694   -1.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2062    2.1657   -2.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4680    0.5548   -3.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3619    0.2835   -3.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0769   -0.1410   -0.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7080   -1.7738    0.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3887    1.6250    1.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9036    0.6860    2.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7801    2.1018    1.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2068    2.9239   -0.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7968    1.5060    1.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2104   -0.9055    2.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0278   -1.3390    2.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7744    1.1450    2.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0785    0.3841    2.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7982   -2.2458    2.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1051   -1.8832    2.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4489   -0.6943    3.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8316    0.5717    2.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1299   -1.3349    3.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6281    0.5647    1.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8496    2.4310    1.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5414   -0.0145    1.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9653   -1.4199    3.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3905   -2.9820    1.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4317   -0.4761    2.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1613   -0.6928    2.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0179   -3.1518    0.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1706   -1.8263    0.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2962   -1.8909    2.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4364    2.5669    1.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9497    1.5982    3.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0755   -0.2109    0.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7328   -0.3429    1.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8837    2.1509   -0.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5063    0.4617   -1.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 36 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 43 46  1  0
 46 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 40 53  1  0
 53 54  1  0
 53 55  1  0
 55 56  1  0
 33 57  1  0
 57 58  1  0
 57 59  1  0
 59 60  1  0
 26 61  1  0
 61 62  1  0
 61 63  1  0
 63 64  1  0
 19 65  1  0
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 12 69  1  0
 69 70  1  0
 69 71  1  0
 71 72  1  0
  5 73  1  0
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 77  3  1  0
 71  7  1  0
 67 14  1  0
 63 21  1  0
 59 28  1  0
 55 35  1  0
 51 42  1  0
  1 79  1  0
  2 80  1  0
  2 81  1  0
  3 82  1  6
  5 83  1  1
  7 84  1  1
  8 85  1  6
  9 86  1  0
  9 87  1  0
 10 88  1  0
 12 89  1  1
 14 90  1  6
 15 91  1  6
 16 92  1  0
 16 93  1  0
 17 94  1  0
 19 95  1  6
 21 96  1  6
 22 97  1  1
 23 98  1  0
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 24100  1  0
 26101  1  6
 28102  1  1
 29103  1  6
 30104  1  0
 30105  1  0
 31106  1  0
 33107  1  6
 35108  1  6
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 37110  1  0
 37111  1  0
 38112  1  0
 40113  1  6
 42114  1  6
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 44117  1  0
 45118  1  0
 47119  1  6
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 50122  1  0
 51123  1  1
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 53125  1  6
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 55127  1  1
 56128  1  0
 57129  1  1
 58130  1  0
 59131  1  1
 60132  1  0
 61133  1  1
 62134  1  0
 63135  1  1
 64136  1  0
 65137  1  1
 66138  1  0
 67139  1  6
 68140  1  0
 69141  1  1
 70142  1  0
 71143  1  6
 72144  1  0
 73145  1  1
 74146  1  0
 75147  1  6
 76148  1  0
 77149  1  1
 78150  1  0
M  END
Download

PDB for HMDB0013000 (Maltoheptaose)

HEADER    PROTEIN                                 23-MAY-18   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-MAY-18         0                                  
HETATM    1  C   UNK     0     -15.122   9.432   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0     -15.122   7.892   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0     -16.456  10.202   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0     -17.789   9.432   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0     -16.456  11.742   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -13.788  11.742   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0     -12.455   9.432   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0     -15.122  12.512   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0     -13.788  10.202   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -17.789  12.512   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0     -19.123  11.742   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0     -20.457   6.352   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0     -20.457   4.812   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0     -21.790   7.122   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0     -23.124   6.352   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0     -21.790   8.662   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -19.123   8.662   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0     -17.789   6.352   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0     -20.457   9.432   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0     -19.123   7.122   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -23.124   9.432   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0     -24.458   8.662   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -9.787  12.512   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -9.787  10.972   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0     -11.121  13.282   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0     -12.455  12.512   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0     -11.121  14.822   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -8.454  14.822   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -7.120  12.512   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -9.787  15.592   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -8.454  13.282   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -12.455  15.592   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0     -13.789  14.822   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -4.453  15.592   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -4.453  14.052   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -5.787  16.362   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -7.120  15.592   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -5.787  17.902   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.119  17.902   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -1.786  18.672   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -1.786  15.592   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -4.453  18.672   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -3.119  16.362   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -7.120  18.672   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -8.454  17.902   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       0.882  18.672   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       0.882  17.132   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -0.452  19.442   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -0.452  20.982   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       2.215  20.982   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       3.549  21.752   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       4.909  18.432   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       0.882  21.752   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       2.215  19.442   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -1.786  21.752   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      -3.119  20.982   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       6.216  21.752   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       6.216  20.212   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0       4.882  22.522   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       4.882  24.062   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       7.550  24.062   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       8.883  24.832   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       8.883  21.752   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       6.216  24.832   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0       7.550  22.522   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       3.549  24.832   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0       2.215  24.062   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0      11.551  24.832   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0      11.551  23.292   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0      10.217  25.602   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      10.217  27.142   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      12.884  27.142   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0      14.218  27.912   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      14.218  24.832   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      11.551  27.912   0.000  0.00  0.00           O+0
HETATM   76  C   UNK     0      12.884  25.602   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0       8.883  27.912   0.000  0.00  0.00           C+0
HETATM   78  O   UNK     0       7.550  27.142   0.000  0.00  0.00           O+0
CONECT    1    3    9    2                                                  
CONECT    2    1                                                            
CONECT    3    5    1    4                                                  
CONECT    4    3   17                                                       
CONECT    5    3    8   10                                                  
CONECT    6    8    9   26                                                  
CONECT    7    9                                                            
CONECT    8    5    6                                                       
CONECT    9    1    6    7                                                  
CONECT   10    5   11                                                       
CONECT   11   10                                                            
CONECT   12   14   20   13                                                  
CONECT   13   12                                                            
CONECT   14   16   12   15                                                  
CONECT   15   14                                                            
CONECT   16   14   19   21                                                  
CONECT   17   19   20    4                                                  
CONECT   18   20                                                            
CONECT   19   16   17                                                       
CONECT   20   12   17   18                                                  
CONECT   21   16   22                                                       
CONECT   22   21                                                            
CONECT   23   25   31   24                                                  
CONECT   24   23                                                            
CONECT   25   27   23   26                                                  
CONECT   26    6   25                                                       
CONECT   27   25   30   32                                                  
CONECT   28   30   31   37                                                  
CONECT   29   31                                                            
CONECT   30   27   28                                                       
CONECT   31   23   28   29                                                  
CONECT   32   27   33                                                       
CONECT   33   32                                                            
CONECT   34   36   43   35                                                  
CONECT   35   34                                                            
CONECT   36   38   34   37                                                  
CONECT   37   28   36                                                       
CONECT   38   36   42   44                                                  
CONECT   39   42   43   40                                                  
CONECT   40   39   48                                                       
CONECT   41   43                                                            
CONECT   42   38   39                                                       
CONECT   43   34   39   41                                                  
CONECT   44   38   45                                                       
CONECT   45   44                                                            
CONECT   46   48   54   47                                                  
CONECT   47   46                                                            
CONECT   48   40   49   46                                                  
CONECT   49   48   53   55                                                  
CONECT   50   53   54   51                                                  
CONECT   51   50   59                                                       
CONECT   52   54                                                            
CONECT   53   49   50                                                       
CONECT   54   46   50   52                                                  
CONECT   55   49   56                                                       
CONECT   56   55                                                            
CONECT   57   59   65   58                                                  
CONECT   58   57                                                            
CONECT   59   51   60   57                                                  
CONECT   60   59   64   66                                                  
CONECT   61   64   65   62                                                  
CONECT   62   61   70                                                       
CONECT   63   65                                                            
CONECT   64   60   61                                                       
CONECT   65   57   61   63                                                  
CONECT   66   60   67                                                       
CONECT   67   66                                                            
CONECT   68   70   76   69                                                  
CONECT   69   68                                                            
CONECT   70   62   71   68                                                  
CONECT   71   70   75   77                                                  
CONECT   72   75   76   73                                                  
CONECT   73   72                                                            
CONECT   74   76                                                            
CONECT   75   71   72                                                       
CONECT   76   68   72   74                                                  
CONECT   77   71   78                                                       
CONECT   78   77                                                            
MASTER        0    0    0    0    0    0    0    0   78    0  168    0
END
Download

3D PDB for HMDB0013000 (Maltoheptaose)

COMPND    HMDB0013000
HETATM    1  O1  UNL     1     -15.420   3.054  -2.946  1.00  0.00           O  
HETATM    2  C1  UNL     1     -14.479   3.416  -2.011  1.00  0.00           C  
HETATM    3  C2  UNL     1     -13.892   2.176  -1.296  1.00  0.00           C  
HETATM    4  O2  UNL     1     -12.980   2.664  -0.406  1.00  0.00           O  
HETATM    5  C3  UNL     1     -12.622   1.796   0.627  1.00  0.00           C  
HETATM    6  O3  UNL     1     -12.166   0.637   0.054  1.00  0.00           O  
HETATM    7  C4  UNL     1     -10.860   0.299   0.325  1.00  0.00           C  
HETATM    8  C5  UNL     1     -10.140   0.049  -0.978  1.00  0.00           C  
HETATM    9  C6  UNL     1      -9.391   1.253  -1.496  1.00  0.00           C  
HETATM   10  O4  UNL     1     -10.194   2.378  -1.621  1.00  0.00           O  
HETATM   11  O5  UNL     1      -9.212  -0.988  -0.912  1.00  0.00           O  
HETATM   12  C7  UNL     1      -8.497  -0.986   0.289  1.00  0.00           C  
HETATM   13  O6  UNL     1      -7.548  -1.976   0.231  1.00  0.00           O  
HETATM   14  C8  UNL     1      -6.255  -1.523   0.313  1.00  0.00           C  
HETATM   15  C9  UNL     1      -5.354  -2.072  -0.761  1.00  0.00           C  
HETATM   16  C10 UNL     1      -5.313  -1.198  -1.981  1.00  0.00           C  
HETATM   17  O7  UNL     1      -4.584  -1.855  -2.982  1.00  0.00           O  
HETATM   18  O8  UNL     1      -4.069  -2.323  -0.318  1.00  0.00           O  
HETATM   19  C11 UNL     1      -3.574  -1.279   0.391  1.00  0.00           C  
HETATM   20  O9  UNL     1      -2.187  -1.405   0.655  1.00  0.00           O  
HETATM   21  C12 UNL     1      -1.449  -0.407   0.028  1.00  0.00           C  
HETATM   22  C13 UNL     1      -0.287  -1.021  -0.671  1.00  0.00           C  
HETATM   23  C14 UNL     1      -0.566  -1.467  -2.084  1.00  0.00           C  
HETATM   24  O10 UNL     1      -1.639  -2.313  -2.214  1.00  0.00           O  
HETATM   25  O11 UNL     1       0.827  -0.193  -0.713  1.00  0.00           O  
HETATM   26  C15 UNL     1       1.456  -0.047   0.502  1.00  0.00           C  
HETATM   27  O12 UNL     1       2.523  -0.892   0.646  1.00  0.00           O  
HETATM   28  C16 UNL     1       3.769  -0.349   0.717  1.00  0.00           C  
HETATM   29  C17 UNL     1       4.565  -0.900  -0.439  1.00  0.00           C  
HETATM   30  C18 UNL     1       4.487   0.143  -1.565  1.00  0.00           C  
HETATM   31  O13 UNL     1       5.158   1.294  -1.176  1.00  0.00           O  
HETATM   32  O14 UNL     1       5.859  -1.197  -0.185  1.00  0.00           O  
HETATM   33  C19 UNL     1       6.496  -0.546   0.826  1.00  0.00           C  
HETATM   34  O15 UNL     1       7.753  -1.180   0.970  1.00  0.00           O  
HETATM   35  C20 UNL     1       8.812  -0.358   0.641  1.00  0.00           C  
HETATM   36  C21 UNL     1       9.593  -0.944  -0.524  1.00  0.00           C  
HETATM   37  C22 UNL     1       9.331  -0.190  -1.818  1.00  0.00           C  
HETATM   38  O16 UNL     1       9.980  -0.896  -2.834  1.00  0.00           O  
HETATM   39  O17 UNL     1      10.944  -0.982  -0.316  1.00  0.00           O  
HETATM   40  C23 UNL     1      11.491   0.193   0.193  1.00  0.00           C  
HETATM   41  O18 UNL     1      12.865   0.169   0.226  1.00  0.00           O  
HETATM   42  C24 UNL     1      13.495   1.181  -0.459  1.00  0.00           C  
HETATM   43  C25 UNL     1      14.319   0.527  -1.562  1.00  0.00           C  
HETATM   44  C26 UNL     1      13.941   1.093  -2.921  1.00  0.00           C  
HETATM   45  O19 UNL     1      12.573   0.950  -3.147  1.00  0.00           O  
HETATM   46  O20 UNL     1      15.680   0.678  -1.362  1.00  0.00           O  
HETATM   47  C27 UNL     1      15.995   0.064  -0.146  1.00  0.00           C  
HETATM   48  O21 UNL     1      15.249  -1.137  -0.102  1.00  0.00           O  
HETATM   49  C28 UNL     1      15.534   0.993   0.957  1.00  0.00           C  
HETATM   50  O22 UNL     1      15.169   0.184   2.029  1.00  0.00           O  
HETATM   51  C29 UNL     1      14.408   1.897   0.527  1.00  0.00           C  
HETATM   52  O23 UNL     1      14.831   3.076  -0.057  1.00  0.00           O  
HETATM   53  C30 UNL     1      10.994   0.444   1.603  1.00  0.00           C  
HETATM   54  O24 UNL     1      11.919   0.021   2.554  1.00  0.00           O  
HETATM   55  C31 UNL     1       9.712  -0.313   1.869  1.00  0.00           C  
HETATM   56  O25 UNL     1       9.026   0.210   2.966  1.00  0.00           O  
HETATM   57  C32 UNL     1       5.831  -0.591   2.160  1.00  0.00           C  
HETATM   58  O26 UNL     1       6.426  -1.566   2.971  1.00  0.00           O  
HETATM   59  C33 UNL     1       4.359  -0.804   2.061  1.00  0.00           C  
HETATM   60  O27 UNL     1       3.766  -0.075   3.092  1.00  0.00           O  
HETATM   61  C34 UNL     1       0.466  -0.067   1.606  1.00  0.00           C  
HETATM   62  O28 UNL     1       0.184  -1.333   2.119  1.00  0.00           O  
HETATM   63  C35 UNL     1      -0.841   0.511   1.111  1.00  0.00           C  
HETATM   64  O29 UNL     1      -0.683   1.787   0.597  1.00  0.00           O  
HETATM   65  C36 UNL     1      -4.318  -1.108   1.699  1.00  0.00           C  
HETATM   66  O30 UNL     1      -3.496  -1.512   2.758  1.00  0.00           O  
HETATM   67  C37 UNL     1      -5.596  -1.916   1.636  1.00  0.00           C  
HETATM   68  O31 UNL     1      -6.426  -1.474   2.667  1.00  0.00           O  
HETATM   69  C38 UNL     1      -9.438  -1.334   1.453  1.00  0.00           C  
HETATM   70  O32 UNL     1      -9.257  -2.660   1.796  1.00  0.00           O  
HETATM   71  C39 UNL     1     -10.871  -1.038   1.055  1.00  0.00           C  
HETATM   72  O33 UNL     1     -11.707  -1.087   2.135  1.00  0.00           O  
HETATM   73  C40 UNL     1     -13.935   1.567   1.395  1.00  0.00           C  
HETATM   74  O34 UNL     1     -13.749   1.112   2.671  1.00  0.00           O  
HETATM   75  C41 UNL     1     -14.740   0.648   0.502  1.00  0.00           C  
HETATM   76  O35 UNL     1     -15.923   0.244   1.119  1.00  0.00           O  
HETATM   77  C42 UNL     1     -15.058   1.436  -0.744  1.00  0.00           C  
HETATM   78  O36 UNL     1     -15.516   0.518  -1.688  1.00  0.00           O  
HETATM   79  H1  UNL     1     -15.144   2.233  -3.453  1.00  0.00           H  
HETATM   80  H2  UNL     1     -15.015   4.011  -1.212  1.00  0.00           H  
HETATM   81  H3  UNL     1     -13.667   4.053  -2.416  1.00  0.00           H  
HETATM   82  H4  UNL     1     -13.441   1.583  -2.123  1.00  0.00           H  
HETATM   83  H5  UNL     1     -11.877   2.316   1.241  1.00  0.00           H  
HETATM   84  H6  UNL     1     -10.336   1.016   0.980  1.00  0.00           H  
HETATM   85  H7  UNL     1     -10.896  -0.255  -1.729  1.00  0.00           H  
HETATM   86  H8  UNL     1      -9.016   1.048  -2.543  1.00  0.00           H  
HETATM   87  H9  UNL     1      -8.483   1.472  -0.905  1.00  0.00           H  
HETATM   88  H10 UNL     1      -9.981   3.033  -0.906  1.00  0.00           H  
HETATM   89  H11 UNL     1      -8.093   0.015   0.423  1.00  0.00           H  
HETATM   90  H12 UNL     1      -6.293  -0.411   0.358  1.00  0.00           H  
HETATM   91  H13 UNL     1      -5.781  -3.064  -1.078  1.00  0.00           H  
HETATM   92  H14 UNL     1      -6.363  -1.073  -2.403  1.00  0.00           H  
HETATM   93  H15 UNL     1      -4.865  -0.207  -1.819  1.00  0.00           H  
HETATM   94  H16 UNL     1      -4.806  -2.821  -2.931  1.00  0.00           H  
HETATM   95  H17 UNL     1      -3.661  -0.369  -0.235  1.00  0.00           H  
HETATM   96  H18 UNL     1      -2.133   0.199  -0.587  1.00  0.00           H  
HETATM   97  H19 UNL     1      -0.015  -1.965  -0.112  1.00  0.00           H  
HETATM   98  H20 UNL     1      -0.580  -0.621  -2.803  1.00  0.00           H  
HETATM   99  H21 UNL     1       0.342  -2.071  -2.386  1.00  0.00           H  
HETATM  100  H22 UNL     1      -1.408  -3.274  -2.085  1.00  0.00           H  
HETATM  101  H23 UNL     1       1.909   0.992   0.480  1.00  0.00           H  
HETATM  102  H24 UNL     1       3.796   0.757   0.644  1.00  0.00           H  
HETATM  103  H25 UNL     1       4.012  -1.782  -0.859  1.00  0.00           H  
HETATM  104  H26 UNL     1       3.405   0.381  -1.723  1.00  0.00           H  
HETATM  105  H27 UNL     1       4.887  -0.302  -2.499  1.00  0.00           H  
HETATM  106  H28 UNL     1       4.682   2.117  -1.493  1.00  0.00           H  
HETATM  107  H29 UNL     1       6.723   0.483   0.479  1.00  0.00           H  
HETATM  108  H30 UNL     1       8.504   0.648   0.327  1.00  0.00           H  
HETATM  109  H31 UNL     1       9.268  -1.996  -0.725  1.00  0.00           H  
HETATM  110  H32 UNL     1       9.668   0.850  -1.773  1.00  0.00           H  
HETATM  111  H33 UNL     1       8.243  -0.251  -2.037  1.00  0.00           H  
HETATM  112  H34 UNL     1       9.498  -0.673  -3.682  1.00  0.00           H  
HETATM  113  H35 UNL     1      11.173   1.069  -0.415  1.00  0.00           H  
HETATM  114  H36 UNL     1      12.808   1.876  -0.938  1.00  0.00           H  
HETATM  115  H37 UNL     1      14.119  -0.569  -1.636  1.00  0.00           H  
HETATM  116  H38 UNL     1      14.206   2.166  -2.974  1.00  0.00           H  
HETATM  117  H39 UNL     1      14.468   0.555  -3.716  1.00  0.00           H  
HETATM  118  H40 UNL     1      12.362   0.284  -3.859  1.00  0.00           H  
HETATM  119  H41 UNL     1      17.077  -0.141  -0.092  1.00  0.00           H  
HETATM  120  H42 UNL     1      15.708  -1.774   0.500  1.00  0.00           H  
HETATM  121  H43 UNL     1      16.389   1.625   1.249  1.00  0.00           H  
HETATM  122  H44 UNL     1      14.904   0.686   2.834  1.00  0.00           H  
HETATM  123  H45 UNL     1      13.780   2.102   1.442  1.00  0.00           H  
HETATM  124  H46 UNL     1      15.207   2.924  -0.943  1.00  0.00           H  
HETATM  125  H47 UNL     1      10.797   1.506   1.771  1.00  0.00           H  
HETATM  126  H48 UNL     1      12.210  -0.906   2.363  1.00  0.00           H  
HETATM  127  H49 UNL     1      10.028  -1.339   2.164  1.00  0.00           H  
HETATM  128  H50 UNL     1       8.774   1.145   2.718  1.00  0.00           H  
HETATM  129  H51 UNL     1       6.078   0.384   2.679  1.00  0.00           H  
HETATM  130  H52 UNL     1       6.798  -2.246   2.325  1.00  0.00           H  
HETATM  131  H53 UNL     1       4.105  -1.883   2.145  1.00  0.00           H  
HETATM  132  H54 UNL     1       3.449  -0.694   3.808  1.00  0.00           H  
HETATM  133  H55 UNL     1       0.832   0.572   2.464  1.00  0.00           H  
HETATM  134  H56 UNL     1       0.130  -1.335   3.108  1.00  0.00           H  
HETATM  135  H57 UNL     1      -1.628   0.565   1.894  1.00  0.00           H  
HETATM  136  H58 UNL     1      -0.850   2.431   1.328  1.00  0.00           H  
HETATM  137  H59 UNL     1      -4.541  -0.015   1.826  1.00  0.00           H  
HETATM  138  H60 UNL     1      -3.965  -1.420   3.624  1.00  0.00           H  
HETATM  139  H61 UNL     1      -5.390  -2.982   1.718  1.00  0.00           H  
HETATM  140  H62 UNL     1      -6.432  -0.476   2.692  1.00  0.00           H  
HETATM  141  H63 UNL     1      -9.161  -0.693   2.297  1.00  0.00           H  
HETATM  142  H64 UNL     1      -9.018  -3.152   0.960  1.00  0.00           H  
HETATM  143  H65 UNL     1     -11.171  -1.826   0.320  1.00  0.00           H  
HETATM  144  H66 UNL     1     -12.296  -1.891   2.151  1.00  0.00           H  
HETATM  145  H67 UNL     1     -14.436   2.567   1.434  1.00  0.00           H  
HETATM  146  H68 UNL     1     -12.950   1.598   3.040  1.00  0.00           H  
HETATM  147  H69 UNL     1     -14.076  -0.211   0.262  1.00  0.00           H  
HETATM  148  H70 UNL     1     -15.733  -0.343   1.897  1.00  0.00           H  
HETATM  149  H71 UNL     1     -15.884   2.151  -0.494  1.00  0.00           H  
HETATM  150  H72 UNL     1     -16.506   0.462  -1.593  1.00  0.00           H  
CONECT    1    2   79
CONECT    2    3   80   81
CONECT    3    4   77   82
CONECT    4    5
CONECT    5    6   73   83
CONECT    6    7
CONECT    7    8   71   84
CONECT    8    9   11   85
CONECT    9   10   86   87
CONECT   10   88
CONECT   11   12
CONECT   12   13   69   89
CONECT   13   14
CONECT   14   15   67   90
CONECT   15   16   18   91
CONECT   16   17   92   93
CONECT   17   94
CONECT   18   19
CONECT   19   20   65   95
CONECT   20   21
CONECT   21   22   63   96
CONECT   22   23   25   97
CONECT   23   24   98   99
CONECT   24  100
CONECT   25   26
CONECT   26   27   61  101
CONECT   27   28
CONECT   28   29   59  102
CONECT   29   30   32  103
CONECT   30   31  104  105
CONECT   31  106
CONECT   32   33
CONECT   33   34   57  107
CONECT   34   35
CONECT   35   36   55  108
CONECT   36   37   39  109
CONECT   37   38  110  111
CONECT   38  112
CONECT   39   40
CONECT   40   41   53  113
CONECT   41   42
CONECT   42   43   51  114
CONECT   43   44   46  115
CONECT   44   45  116  117
CONECT   45  118
CONECT   46   47
CONECT   47   48   49  119
CONECT   48  120
CONECT   49   50   51  121
CONECT   50  122
CONECT   51   52  123
CONECT   52  124
CONECT   53   54   55  125
CONECT   54  126
CONECT   55   56  127
CONECT   56  128
CONECT   57   58   59  129
CONECT   58  130
CONECT   59   60  131
CONECT   60  132
CONECT   61   62   63  133
CONECT   62  134
CONECT   63   64  135
CONECT   64  136
CONECT   65   66   67  137
CONECT   66  138
CONECT   67   68  139
CONECT   68  140
CONECT   69   70   71  141
CONECT   70  142
CONECT   71   72  143
CONECT   72  144
CONECT   73   74   75  145
CONECT   74  146
CONECT   75   76   77  147
CONECT   76  148
CONECT   77   78  149
CONECT   78  150
END
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SMILES for HMDB0013000 (Maltoheptaose)

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[C@H]7[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]7CO)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
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INCHI for HMDB0013000 (Maltoheptaose)

InChI=1S/C42H72O36/c43-1-8-15(50)16(51)24(59)37(67-8)74-31-10(3-45)69-39(26(61)18(31)53)76-33-12(5-47)71-41(28(63)20(33)55)78-35-14(7-49)72-42(29(64)22(35)57)77-34-13(6-48)70-40(27(62)21(34)56)75-32-11(4-46)68-38(25(60)19(32)54)73-30-9(2-44)66-36(65)23(58)17(30)52/h8-65H,1-7H2/t8-,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+,37-,38-,39-,40-,41-,42-/m1/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
alpha-D-GLC-(1->4)-alpha-D-GLC-(1->4)-alpha-D-GLC-(1->4)-alpha-D-GLC-(1->4)-alpha-D-GLC-(1->4)-alpha-D-GLC-(1->4)-alpha-D-GLCChEBI
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-(1->4)-alpha-D-GLCPChEBI
alpha-D-Glucosyl-(1->4)-alpha-D-glucosyl-(1->4)-alpha-D-glucosyl-(1->4)-alpha-D-glucosyl-(1->4)-alpha-D-glucosyl-(1->4)-alpha-D-glucosyl-(1->4)-alpha-D-glucoseChEBI
WURCS=2.0/1,7,6/[a2122h-1a_1-5]/1-1-1-1-1-1-1/a4-b1_b4-c1_c4-D1_d4-e1_e4-F1_f4-g1ChEBI
a-D-GLC-(1->4)-a-D-GLC-(1->4)-a-D-GLC-(1->4)-a-D-GLC-(1->4)-a-D-GLC-(1->4)-a-D-GLC-(1->4)-a-D-GLCGenerator
Α-D-GLC-(1->4)-α-D-GLC-(1->4)-α-D-GLC-(1->4)-α-D-GLC-(1->4)-α-D-GLC-(1->4)-α-D-GLC-(1->4)-α-D-GLCGenerator
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-(1->4)-a-D-GLCPGenerator
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-(1->4)-α-D-GLCPGenerator
a-D-Glucosyl-(1->4)-a-D-glucosyl-(1->4)-a-D-glucosyl-(1->4)-a-D-glucosyl-(1->4)-a-D-glucosyl-(1->4)-a-D-glucosyl-(1->4)-a-D-glucoseGenerator
Α-D-glucosyl-(1->4)-α-D-glucosyl-(1->4)-α-D-glucosyl-(1->4)-α-D-glucosyl-(1->4)-α-D-glucosyl-(1->4)-α-D-glucosyl-(1->4)-α-D-glucoseGenerator
a-MaltoheptaoseHMDB
Α-maltoheptaoseHMDB
Maltoheptaose, (D-glucose)-isomerHMDB
MaltoheptoseHMDB
MaltoheptaoseMeSH
Chemical FormulaC42H72O36
Average Molecular Weight1153.002
Monoisotopic Molecular Weight1152.380328638
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)-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}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
Traditional Nameα-maltoheptaose
CAS Registry Number137767-17-0
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[C@H]7[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]7CO)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/C42H72O36/c43-1-8-15(50)16(51)24(59)37(67-8)74-31-10(3-45)69-39(26(61)18(31)53)76-33-12(5-47)71-41(28(63)20(33)55)78-35-14(7-49)72-42(29(64)22(35)57)77-34-13(6-48)70-40(27(62)21(34)56)75-32-11(4-46)68-38(25(60)19(32)54)73-30-9(2-44)66-36(65)23(58)17(30)52/h8-65H,1-7H2/t8-,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+,37-,38-,39-,40-,41-,42-/m1/s1
InChI KeyBNABBHGYYMZMOA-AHIHXIOASA-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.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentOligosaccharides
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 FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility272 g/LALOGPS
logP-2.5ALOGPS
logP-14ChemAxon
logS-0.63ALOGPS
pKa (Strongest Acidic)11.13ChemAxon
pKa (Strongest Basic)-3.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count36ChemAxon
Hydrogen Donor Count23ChemAxon
Polar Surface Area585.28 ŲChemAxon
Rotatable Bond Count19ChemAxon
Refractivity230.4 m³·mol⁻¹ChemAxon
Polarizability107.11 ųChemAxon
Number of Rings7ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+289.032859911
AllCCS[M+H-H2O]+289.932859911
AllCCS[M+NH4]+288.232859911
AllCCS[M+Na]+287.932859911
AllCCS[M-H]-352.732859911
AllCCS[M+Na-2H]-358.232859911
AllCCS[M+HCOO]-364.232859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.1.08 minutes32390414
Predicted by Siyang on May 30, 202216.831 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20228.06 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid793.1 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1121.1 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid327.1 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid25.5 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid290.6 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid148.1 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid570.5 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid457.5 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)1555.1 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid995.4 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid125.7 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1446.7 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid422.8 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid661.4 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate982.7 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA987.9 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water939.0 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Maltoheptaose 10V, Positive-QTOFsplash10-01p9-0902113032-b5f52396fc9da9f07d5b2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Maltoheptaose 20V, Positive-QTOFsplash10-08nm-0902025033-bfbe7fc630aec1a083092019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Maltoheptaose 40V, Positive-QTOFsplash10-06sc-0903113011-b0f503b245b4e3fa5b852019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Maltoheptaose 10V, Negative-QTOFsplash10-001i-0910101021-ef33650db942cbeaa8f52019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Maltoheptaose 20V, Negative-QTOFsplash10-001i-0901012011-df8ac2fc0d053203373c2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Maltoheptaose 40V, Negative-QTOFsplash10-004l-2903032020-9e3ebfc6760fccee20802019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Maltoheptaose 10V, Positive-QTOFsplash10-0f79-0900001000-5ca80ff5128b73d6f81b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Maltoheptaose 20V, Positive-QTOFsplash10-0f7a-3902101011-6b770c6dffe695b800b62021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Maltoheptaose 40V, Positive-QTOFsplash10-0gvp-9701000000-5d0f7d4d15fae7e497332021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Maltoheptaose 10V, Negative-QTOFsplash10-0udl-5900000000-5befa82fd8bb1d7965192021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Maltoheptaose 20V, Negative-QTOFsplash10-0zfu-9702011012-68e88f8d0c3a620ba0f62021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Maltoheptaose 40V, Negative-QTOFsplash10-056s-9710114265-63004e3a19ddec4697742021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB010908
KNApSAcK IDNot Available
Chemspider ID8095557
KEGG Compound IDNot Available
BioCyc IDCPD0-1133
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound9919918
PDB IDNot Available
ChEBI ID61954
Food Biomarker OntologyNot Available
VMH IDMALTHP
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available