NP-MRD: Showing NP-Card for Maltotetraose (NP0000112)

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Record Information

Version

2.0

Created at

2005-11-16 15:48:42 UTC

Updated at

2021-08-15 04:47:08 UTC

NP-MRD ID

NP0000112

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Maltotetraose

Description

Maltotetraose 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. Maltotetraose exists in all living organisms, ranging from bacteria to humans. Outside of the human body, maltotetraose has been detected, but not quantified in several different foods, such as welsh onions, kales, small-leaf lindens, other bread, and romaine lettuces. Maltotetraose is a normal human oligo saccharide present in plasma, but is elevated in cases of Pompe disease (PMID 15886040 ).

Structure

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


  Mrv1652306242117433D          

 87 90  0  0  0  0            999 V2000
   -9.2223   -0.4654    2.8934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7754   -0.7248    1.5970 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2659   -0.4616    1.5070 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8003   -0.7054    0.2550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0258    0.3035   -0.3027 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8866    0.4279    0.4527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7056    0.1488   -0.2707 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9591   -0.9159    0.4457 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4560   -2.2689   -0.0842 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0473   -2.4267   -1.4069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6154   -0.9180    0.3655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9997   -0.2241   -0.6266 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3126   -0.0018   -0.2838 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2468   -0.5774   -1.0928 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0159   -1.5884   -0.2669 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4321   -2.7881   -1.0417 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4327   -2.6243   -1.9519 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0393   -1.0674    0.4731 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9768   -0.3180   -0.1913 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8270    0.2102    0.7977 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1529   -0.0670    0.5826 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7304   -0.7631    1.8062 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9870   -2.0585    1.9967 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1746   -2.8267    0.8284 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0722   -1.0866    1.6156 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8575    0.0741    1.4963 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6069    0.9416    2.5720 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4267    0.7257    0.1892 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2580    1.7506   -0.1928 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9888    1.2085    0.4146 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5610    1.9881   -0.6312 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3042    0.8335   -0.8604 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7637    1.7049    0.0824 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1695    0.4051   -1.7671 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7354   -0.1019   -2.9359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5951    1.1052   -0.9767 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7405    2.1736   -0.6646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8801    1.3959   -0.2387 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4634    2.4933   -0.8227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9086    1.5577   -0.2577 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5382    2.5046   -1.1749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9221    2.0125    1.1635 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9179    2.9541    1.4190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9604    0.8571    2.1049 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7911    0.7894    2.8992 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1789   -0.2176    2.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9454   -1.8065    1.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3476   -0.0771    0.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8166   -1.2469    2.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8140    0.0056   -1.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9458   -0.1165   -1.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2580   -0.9057    1.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0996   -3.0933    0.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5647   -2.2641   -0.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7124   -2.9899   -1.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0528   -0.8631   -1.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7243   -1.1337   -1.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2806   -1.9898    0.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7491   -3.5697   -0.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5447   -3.2458   -1.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0057   -3.4074   -1.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5552   -0.8625   -0.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3209   -0.6554   -0.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5778   -0.1380    2.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5284   -2.6335    2.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9318   -1.9390    2.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0020   -2.5480    0.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9086   -0.2260    1.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8526    1.8662    2.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3583   -0.0920   -0.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6854    2.5065   -0.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0069    1.7894    1.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9313    2.6862   -0.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0424    1.3442   -1.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5522    2.5955   -0.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6465    1.3370   -2.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0473   -0.6408   -3.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8179    1.1959   -2.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3139    1.9354    0.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5820    1.6167    0.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0545    3.3036   -0.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9555    1.2420   -0.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0643    2.4769   -2.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9488    2.5586    1.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6398    3.4694    2.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7760    1.0820    2.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9584    0.0652    3.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 19 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 12 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
  5 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44  3  1  0  0  0  0
 38  7  1  0  0  0  0
 34 14  1  0  0  0  0
 30 21  1  0  0  0  0
  1 46  1  0  0  0  0
  2 47  1  0  0  0  0
  2 48  1  0  0  0  0
  3 49  1  1  0  0  0
  5 50  1  6  0  0  0
  7 51  1  6  0  0  0
  8 52  1  1  0  0  0
  9 53  1  0  0  0  0
  9 54  1  0  0  0  0
 10 55  1  0  0  0  0
 12 56  1  6  0  0  0
 14 57  1  6  0  0  0
 15 58  1  1  0  0  0
 16 59  1  0  0  0  0
 16 60  1  0  0  0  0
 17 61  1  0  0  0  0
 19 62  1  6  0  0  0
 21 63  1  6  0  0  0
 22 64  1  1  0  0  0
 23 65  1  0  0  0  0
 23 66  1  0  0  0  0
 24 67  1  0  0  0  0
 26 68  1  6  0  0  0
 27 69  1  0  0  0  0
 28 70  1  6  0  0  0
 29 71  1  0  0  0  0
 30 72  1  1  0  0  0
 31 73  1  0  0  0  0
 32 74  1  6  0  0  0
 33 75  1  0  0  0  0
 34 76  1  6  0  0  0
 35 77  1  0  0  0  0
 36 78  1  6  0  0  0
 37 79  1  0  0  0  0
 38 80  1  1  0  0  0
 39 81  1  0  0  0  0
 40 82  1  6  0  0  0
 41 83  1  0  0  0  0
 42 84  1  1  0  0  0
 43 85  1  0  0  0  0
 44 86  1  1  0  0  0
 45 87  1  0  0  0  0
M  END

HMDB0001296
     RDKit          3D
Maltotetraose
 87 90  0  0  0  0  0  0  0  0999 V2000
   -6.6241   -1.3736   -2.8505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4546   -0.5413   -2.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5904   -1.0518   -0.6847 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3793   -1.1098   -0.0418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7823    0.1077    0.1666 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6274    0.0048    0.9384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4795    0.3788    0.2884 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5048   -0.7635    0.2829 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1552   -1.9664   -0.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6533   -1.6187   -1.5973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4639   -0.3731   -0.5494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6519    0.6115   -0.0343 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1841    0.0570    0.9318 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4987    0.0599    0.6296 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1272   -1.2781    0.8190 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4259   -2.4471    0.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1117   -2.6210    0.6085 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4463   -1.3124    0.3599 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1247   -0.1198    0.4612 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4802   -0.3921    0.4242 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1910    0.1427   -0.6028 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0590   -0.7927   -1.3826 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3030   -1.8736   -2.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6335   -2.7355   -1.2622 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6817   -0.0313   -2.3902 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7337    0.7170   -1.8738 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8103    1.8999   -2.6198 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5617    0.9994   -0.4157 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2781    0.0917    0.3959 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1469    1.1700    0.0274 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7593    2.4745   -0.2413 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6880    0.5862    1.6975 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7953   -0.1448    2.8692 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2342    1.0317    1.5833 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2456    2.3086    1.0945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3779    1.7575    0.6244 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7302    2.1190    1.8353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8075    1.5763    0.9291 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5571    2.7516    0.6702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7352    1.1047    0.7993 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1382    1.6346    1.9450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0249    0.4551    1.2569 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.8604    1.4729    1.6989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6275   -0.2710    0.0856 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.6163   -1.1070    0.5803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1616   -0.8905   -3.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0216    0.4789   -2.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4309   -0.4692   -2.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9637   -2.0995   -0.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4259    0.4979   -0.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6697    0.6804   -0.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0952   -0.9648    1.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4349   -2.8173   -0.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9964   -2.3730    0.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6257   -2.4398   -2.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0559    0.9701   -0.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6836    0.4230   -0.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2261   -1.5410    1.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9445   -3.4101    0.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4088   -2.4075   -0.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1523   -3.5456    0.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7983    0.5144   -0.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5914    0.7401   -1.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7983   -1.3136   -0.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -2.5002   -2.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6428   -1.4588   -2.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0730    1.9891   -0.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0591   -0.1884   -0.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1561    1.0745    1.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7699    3.0510    0.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3468    1.4970    1.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3854    0.4061    3.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6884    0.9950    2.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1829    2.3374    0.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1846    0.9785    2.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.4092   -2.0696    0.4465 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
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 21 22  1  0
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 22 25  1  0
 25 26  1  0
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 38 39  1  0
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 44  3  1  0
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 30 21  1  0
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  3 49  1  6
  5 50  1  6
  7 51  1  6
  8 52  1  1
  9 53  1  0
  9 54  1  0
 10 55  1  0
 12 56  1  6
 14 57  1  6
 15 58  1  1
 16 59  1  0
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 17 61  1  0
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 40 82  1  6
 41 83  1  0
 42 84  1  1
 43 85  1  0
 44 86  1  6
 45 87  1  0
M  END


  Mrv1652306242117433D          

 87 90  0  0  0  0            999 V2000
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   -8.7754   -0.7248    1.5970 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2659   -0.4616    1.5070 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8003   -0.7054    0.2550 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8866    0.4279    0.4527 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9591   -0.9159    0.4457 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4560   -2.2689   -0.0842 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.3126   -0.0018   -0.2838 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2468   -0.5774   -1.0928 C   0  0  2  0  0  0  0  0  0  0  0  0
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 44  3  1  0  0  0  0
 38  7  1  0  0  0  0
 34 14  1  0  0  0  0
 30 21  1  0  0  0  0
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  2 47  1  0  0  0  0
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 44 86  1  1  0  0  0
 45 87  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0000112

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C24H42O21/c25-1-5-9(29)10(30)15(35)22(40-5)44-19-7(3-27)42-24(17(37)12(19)32)45-20-8(4-28)41-23(16(36)13(20)33)43-18-6(2-26)39-21(38)14(34)11(18)31/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10+,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21+,22-,23-,24-/m1/s1

> <INCHI_KEY>
LUEWUZLMQUOBSB-AYQJAVFRSA-N

> <FORMULA>
C24H42O21

> <MOLECULAR_WEIGHT>
666.5777

> <EXACT_MASS>
666.221858406

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
62.11925843079608

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.69

> <JCHEM_LOGP>
-8.245046155

> <ALOGPS_LOGS>
-0.28

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.867979094355295

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.191626386596173

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6853222270648764

> <JCHEM_POLAR_SURFACE_AREA>
347.83000000000004

> <JCHEM_REFRACTIVITY>
133.16330000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.50e+02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0001296
     RDKit          3D
Maltotetraose
 87 90  0  0  0  0  0  0  0  0999 V2000
   -6.6241   -1.3736   -2.8505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4546   -0.5413   -2.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5904   -1.0518   -0.6847 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3793   -1.1098   -0.0418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7823    0.1077    0.1666 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6274    0.0048    0.9384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4795    0.3788    0.2884 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5048   -0.7635    0.2829 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1552   -1.9664   -0.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6533   -1.6187   -1.5973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4639   -0.3731   -0.5494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6519    0.6115   -0.0343 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1841    0.0570    0.9318 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4987    0.0599    0.6296 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1272   -1.2781    0.8190 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4259   -2.4471    0.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1117   -2.6210    0.6085 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4463   -1.3124    0.3599 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1247   -0.1198    0.4612 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4802   -0.3921    0.4242 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1910    0.1427   -0.6028 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0590   -0.7927   -1.3826 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3030   -1.8736   -2.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6335   -2.7355   -1.2622 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6817   -0.0313   -2.3902 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7337    0.7170   -1.8738 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8103    1.8999   -2.6198 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5617    0.9994   -0.4157 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2781    0.0917    0.3959 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1469    1.1700    0.0274 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7593    2.4745   -0.2413 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6880    0.5862    1.6975 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7953   -0.1448    2.8692 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2342    1.0317    1.5833 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2456    2.3086    1.0945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3779    1.7575    0.6244 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7302    2.1190    1.8353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8075    1.5763    0.9291 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5571    2.7516    0.6702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7352    1.1047    0.7993 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1382    1.6346    1.9450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0249    0.4551    1.2569 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.8604    1.4729    1.6989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6275   -0.2710    0.0856 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.6163   -1.1070    0.5803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1616   -0.8905   -3.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0216    0.4789   -2.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4309   -0.4692   -2.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9637   -2.0995   -0.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4259    0.4979   -0.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6697    0.6804   -0.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0952   -0.9648    1.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4349   -2.8173   -0.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9964   -2.3730    0.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6257   -2.4398   -2.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0559    0.9701   -0.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6836    0.4230   -0.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2261   -1.5410    1.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9445   -3.4101    0.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4088   -2.4075   -0.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1523   -3.5456    0.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7983    0.5144   -0.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5914    0.7401   -1.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7983   -1.3136   -0.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -2.5002   -2.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6428   -1.4588   -2.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1452   -2.7162   -0.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7237    0.2046   -2.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5471    2.6769   -2.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0730    1.9891   -0.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0591   -0.1884   -0.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1561    1.0745    1.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7699    3.0510    0.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3468    1.4970    1.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3854    0.4061    3.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6884    0.9950    2.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1829    2.3374    0.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2899    2.6969    0.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1675    1.7017    2.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9346    1.4188    2.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9520    2.7265   -0.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9448    1.9380    0.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1846    0.9785    2.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7657   -0.2386    2.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1063    1.3738    2.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1081    0.4844   -0.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4092   -2.0696    0.4465 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
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 19 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 12 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
  5 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 44  3  1  0
 38  7  1  0
 34 14  1  0
 30 21  1  0
  1 46  1  0
  2 47  1  0
  2 48  1  0
  3 49  1  6
  5 50  1  6
  7 51  1  6
  8 52  1  1
  9 53  1  0
  9 54  1  0
 10 55  1  0
 12 56  1  6
 14 57  1  6
 15 58  1  1
 16 59  1  0
 16 60  1  0
 17 61  1  0
 19 62  1  6
 21 63  1  6
 22 64  1  1
 23 65  1  0
 23 66  1  0
 24 67  1  0
 26 68  1  0
 27 69  1  0
 28 70  1  6
 29 71  1  0
 30 72  1  1
 31 73  1  0
 32 74  1  1
 33 75  1  0
 34 76  1  1
 35 77  1  0
 36 78  1  6
 37 79  1  0
 38 80  1  1
 39 81  1  0
 40 82  1  6
 41 83  1  0
 42 84  1  1
 43 85  1  0
 44 86  1  6
 45 87  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  O   UNK     0      -9.222  -0.465   2.893  0.00  0.00           O+0
HETATM    2  C   UNK     0      -8.775  -0.725   1.597  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.266  -0.462   1.507  0.00  0.00           C+0
HETATM    4  O   UNK     0      -6.800  -0.705   0.255  0.00  0.00           O+0
HETATM    5  C   UNK     0      -6.026   0.304  -0.303  0.00  0.00           C+0
HETATM    6  O   UNK     0      -4.887   0.428   0.453  0.00  0.00           O+0
HETATM    7  C   UNK     0      -3.706   0.149  -0.271  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.959  -0.916   0.446  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.456  -2.269  -0.084  0.00  0.00           C+0
HETATM   10  O   UNK     0      -3.047  -2.427  -1.407  0.00  0.00           O+0
HETATM   11  O   UNK     0      -1.615  -0.918   0.366  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.000  -0.224  -0.627  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.313  -0.002  -0.284  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.247  -0.577  -1.093  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.016  -1.588  -0.267  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.432  -2.788  -1.042  0.00  0.00           C+0
HETATM   17  O   UNK     0       3.433  -2.624  -1.952  0.00  0.00           O+0
HETATM   18  O   UNK     0       3.039  -1.067   0.473  0.00  0.00           O+0
HETATM   19  C   UNK     0       3.977  -0.318  -0.191  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.827   0.210   0.798  0.00  0.00           O+0
HETATM   21  C   UNK     0       6.153  -0.067   0.583  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.730  -0.763   1.806  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.987  -2.059   1.997  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.175  -2.827   0.828  0.00  0.00           O+0
HETATM   25  O   UNK     0       8.072  -1.087   1.616  0.00  0.00           O+0
HETATM   26  C   UNK     0       8.857   0.074   1.496  0.00  0.00           C+0
HETATM   27  O   UNK     0       8.607   0.942   2.572  0.00  0.00           O+0
HETATM   28  C   UNK     0       8.427   0.726   0.189  0.00  0.00           C+0
HETATM   29  O   UNK     0       9.258   1.751  -0.193  0.00  0.00           O+0
HETATM   30  C   UNK     0       6.989   1.208   0.415  0.00  0.00           C+0
HETATM   31  O   UNK     0       6.561   1.988  -0.631  0.00  0.00           O+0
HETATM   32  C   UNK     0       3.304   0.834  -0.860  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.764   1.705   0.082  0.00  0.00           O+0
HETATM   34  C   UNK     0       2.170   0.405  -1.767  0.00  0.00           C+0
HETATM   35  O   UNK     0       2.735  -0.102  -2.936  0.00  0.00           O+0
HETATM   36  C   UNK     0      -1.595   1.105  -0.977  0.00  0.00           C+0
HETATM   37  O   UNK     0      -0.741   2.174  -0.665  0.00  0.00           O+0
HETATM   38  C   UNK     0      -2.880   1.396  -0.239  0.00  0.00           C+0
HETATM   39  O   UNK     0      -3.463   2.493  -0.823  0.00  0.00           O+0
HETATM   40  C   UNK     0      -6.909   1.558  -0.258  0.00  0.00           C+0
HETATM   41  O   UNK     0      -6.538   2.505  -1.175  0.00  0.00           O+0
HETATM   42  C   UNK     0      -6.922   2.013   1.163  0.00  0.00           C+0
HETATM   43  O   UNK     0      -7.918   2.954   1.419  0.00  0.00           O+0
HETATM   44  C   UNK     0      -6.960   0.857   2.105  0.00  0.00           C+0
HETATM   45  O   UNK     0      -5.791   0.789   2.899  0.00  0.00           O+0
HETATM   46  H   UNK     0     -10.179  -0.218   2.914  0.00  0.00           H+0
HETATM   47  H   UNK     0      -8.945  -1.807   1.415  0.00  0.00           H+0
HETATM   48  H   UNK     0      -9.348  -0.077   0.922  0.00  0.00           H+0
HETATM   49  H   UNK     0      -6.817  -1.247   2.186  0.00  0.00           H+0
HETATM   50  H   UNK     0      -5.814   0.006  -1.349  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.946  -0.117  -1.322  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.258  -0.906   1.521  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.100  -3.093   0.564  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.565  -2.264  -0.083  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.712  -2.990  -1.878  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.053  -0.863  -1.544  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.724  -1.134  -1.901  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.281  -1.990   0.505  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.749  -3.570  -0.297  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.545  -3.246  -1.555  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.006  -3.407  -1.970  0.00  0.00           H+0
HETATM   62  H   UNK     0       4.555  -0.863  -0.962  0.00  0.00           H+0
HETATM   63  H   UNK     0       6.321  -0.655  -0.328  0.00  0.00           H+0
HETATM   64  H   UNK     0       6.578  -0.138   2.688  0.00  0.00           H+0
HETATM   65  H   UNK     0       6.528  -2.634   2.795  0.00  0.00           H+0
HETATM   66  H   UNK     0       4.932  -1.939   2.260  0.00  0.00           H+0
HETATM   67  H   UNK     0       7.002  -2.548   0.351  0.00  0.00           H+0
HETATM   68  H   UNK     0       9.909  -0.226   1.463  0.00  0.00           H+0
HETATM   69  H   UNK     0       8.853   1.866   2.256  0.00  0.00           H+0
HETATM   70  H   UNK     0       8.358  -0.092  -0.568  0.00  0.00           H+0
HETATM   71  H   UNK     0       8.685   2.506  -0.516  0.00  0.00           H+0
HETATM   72  H   UNK     0       7.007   1.789   1.354  0.00  0.00           H+0
HETATM   73  H   UNK     0       5.931   2.686  -0.313  0.00  0.00           H+0
HETATM   74  H   UNK     0       4.042   1.344  -1.514  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.552   2.595  -0.327  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.647   1.337  -2.062  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.047  -0.641  -3.407  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.818   1.196  -2.060  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.314   1.935   0.208  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.582   1.617   0.822  0.00  0.00           H+0
HETATM   81  H   UNK     0      -3.054   3.304  -0.404  0.00  0.00           H+0
HETATM   82  H   UNK     0      -7.955   1.242  -0.520  0.00  0.00           H+0
HETATM   83  H   UNK     0      -7.064   2.477  -2.022  0.00  0.00           H+0
HETATM   84  H   UNK     0      -5.949   2.559   1.339  0.00  0.00           H+0
HETATM   85  H   UNK     0      -7.640   3.469   2.224  0.00  0.00           H+0
HETATM   86  H   UNK     0      -7.776   1.082   2.856  0.00  0.00           H+0
HETATM   87  H   UNK     0      -5.958   0.065   3.552  0.00  0.00           H+0
CONECT    1    2   46                                                       
CONECT    2    1    3   47   48                                             
CONECT    3    2    4   44   49                                             
CONECT    4    3    5                                                       
CONECT    5    4    6   40   50                                             
CONECT    6    5    7                                                       
CONECT    7    6    8   38   51                                             
CONECT    8    7    9   11   52                                             
CONECT    9    8   10   53   54                                             
CONECT   10    9   55                                                       
CONECT   11    8   12                                                       
CONECT   12   11   13   36   56                                             
CONECT   13   12   14                                                       
CONECT   14   13   15   34   57                                             
CONECT   15   14   16   18   58                                             
CONECT   16   15   17   59   60                                             
CONECT   17   16   61                                                       
CONECT   18   15   19                                                       
CONECT   19   18   20   32   62                                             
CONECT   20   19   21                                                       
CONECT   21   20   22   30   63                                             
CONECT   22   21   23   25   64                                             
CONECT   23   22   24   65   66                                             
CONECT   24   23   67                                                       
CONECT   25   22   26                                                       
CONECT   26   25   27   28   68                                             
CONECT   27   26   69                                                       
CONECT   28   26   29   30   70                                             
CONECT   29   28   71                                                       
CONECT   30   28   31   21   72                                             
CONECT   31   30   73                                                       
CONECT   32   19   33   34   74                                             
CONECT   33   32   75                                                       
CONECT   34   32   35   14   76                                             
CONECT   35   34   77                                                       
CONECT   36   12   37   38   78                                             
CONECT   37   36   79                                                       
CONECT   38   36   39    7   80                                             
CONECT   39   38   81                                                       
CONECT   40    5   41   42   82                                             
CONECT   41   40   83                                                       
CONECT   42   40   43   44   84                                             
CONECT   43   42   85                                                       
CONECT   44   42   45    3   86                                             
CONECT   45   44   87                                                       
CONECT   46    1                                                            
CONECT   47    2                                                            
CONECT   48    2                                                            
CONECT   49    3                                                            
CONECT   50    5                                                            
CONECT   51    7                                                            
CONECT   52    8                                                            
CONECT   53    9                                                            
CONECT   54    9                                                            
CONECT   55   10                                                            
CONECT   56   12                                                            
CONECT   57   14                                                            
CONECT   58   15                                                            
CONECT   59   16                                                            
CONECT   60   16                                                            
CONECT   61   17                                                            
CONECT   62   19                                                            
CONECT   63   21                                                            
CONECT   64   22                                                            
CONECT   65   23                                                            
CONECT   66   23                                                            
CONECT   67   24                                                            
CONECT   68   26                                                            
CONECT   69   27                                                            
CONECT   70   28                                                            
CONECT   71   29                                                            
CONECT   72   30                                                            
CONECT   73   31                                                            
CONECT   74   32                                                            
CONECT   75   33                                                            
CONECT   76   34                                                            
CONECT   77   35                                                            
CONECT   78   36                                                            
CONECT   79   37                                                            
CONECT   80   38                                                            
CONECT   81   39                                                            
CONECT   82   40                                                            
CONECT   83   41                                                            
CONECT   84   42                                                            
CONECT   85   43                                                            
CONECT   86   44                                                            
CONECT   87   45                                                            
MASTER        0    0    0    0    0    0    0    0   87    0  180    0
END

COMPND    HMDB0001296
HETATM    1  O1  UNL     1      -6.624  -1.374  -2.850  1.00  0.00           O  
HETATM    2  C1  UNL     1      -7.455  -0.541  -2.106  1.00  0.00           C  
HETATM    3  C2  UNL     1      -7.590  -1.052  -0.685  1.00  0.00           C  
HETATM    4  O2  UNL     1      -6.379  -1.110  -0.042  1.00  0.00           O  
HETATM    5  C3  UNL     1      -5.782   0.108   0.167  1.00  0.00           C  
HETATM    6  O3  UNL     1      -4.627   0.005   0.938  1.00  0.00           O  
HETATM    7  C4  UNL     1      -3.479   0.379   0.288  1.00  0.00           C  
HETATM    8  C5  UNL     1      -2.505  -0.763   0.283  1.00  0.00           C  
HETATM    9  C6  UNL     1      -3.155  -1.966  -0.339  1.00  0.00           C  
HETATM   10  O4  UNL     1      -3.653  -1.619  -1.597  1.00  0.00           O  
HETATM   11  O5  UNL     1      -1.464  -0.373  -0.549  1.00  0.00           O  
HETATM   12  C7  UNL     1      -0.652   0.611  -0.034  1.00  0.00           C  
HETATM   13  O6  UNL     1       0.184   0.057   0.932  1.00  0.00           O  
HETATM   14  C8  UNL     1       1.499   0.060   0.630  1.00  0.00           C  
HETATM   15  C9  UNL     1       2.127  -1.278   0.819  1.00  0.00           C  
HETATM   16  C10 UNL     1       1.426  -2.447   0.209  1.00  0.00           C  
HETATM   17  O7  UNL     1       0.112  -2.621   0.608  1.00  0.00           O  
HETATM   18  O8  UNL     1       3.446  -1.312   0.360  1.00  0.00           O  
HETATM   19  C11 UNL     1       4.125  -0.120   0.461  1.00  0.00           C  
HETATM   20  O9  UNL     1       5.480  -0.392   0.424  1.00  0.00           O  
HETATM   21  C12 UNL     1       6.191   0.143  -0.603  1.00  0.00           C  
HETATM   22  C13 UNL     1       7.059  -0.793  -1.383  1.00  0.00           C  
HETATM   23  C14 UNL     1       6.303  -1.874  -2.120  1.00  0.00           C  
HETATM   24  O10 UNL     1       5.633  -2.736  -1.262  1.00  0.00           O  
HETATM   25  O11 UNL     1       7.682  -0.031  -2.390  1.00  0.00           O  
HETATM   26  C15 UNL     1       8.734   0.717  -1.874  1.00  0.00           C  
HETATM   27  O12 UNL     1       8.810   1.900  -2.620  1.00  0.00           O  
HETATM   28  C16 UNL     1       8.562   0.999  -0.416  1.00  0.00           C  
HETATM   29  O13 UNL     1       9.278   0.092   0.396  1.00  0.00           O  
HETATM   30  C17 UNL     1       7.147   1.170   0.027  1.00  0.00           C  
HETATM   31  O14 UNL     1       6.759   2.474  -0.241  1.00  0.00           O  
HETATM   32  C18 UNL     1       3.688   0.586   1.698  1.00  0.00           C  
HETATM   33  O15 UNL     1       3.795  -0.145   2.869  1.00  0.00           O  
HETATM   34  C19 UNL     1       2.234   1.032   1.583  1.00  0.00           C  
HETATM   35  O16 UNL     1       2.246   2.309   1.095  1.00  0.00           O  
HETATM   36  C20 UNL     1      -1.378   1.758   0.624  1.00  0.00           C  
HETATM   37  O17 UNL     1      -0.730   2.119   1.835  1.00  0.00           O  
HETATM   38  C21 UNL     1      -2.808   1.576   0.929  1.00  0.00           C  
HETATM   39  O18 UNL     1      -3.557   2.752   0.670  1.00  0.00           O  
HETATM   40  C22 UNL     1      -6.735   1.105   0.799  1.00  0.00           C  
HETATM   41  O19 UNL     1      -6.138   1.635   1.945  1.00  0.00           O  
HETATM   42  C23 UNL     1      -8.025   0.455   1.257  1.00  0.00           C  
HETATM   43  O20 UNL     1      -8.860   1.473   1.699  1.00  0.00           O  
HETATM   44  C24 UNL     1      -8.628  -0.271   0.086  1.00  0.00           C  
HETATM   45  O21 UNL     1      -9.616  -1.107   0.580  1.00  0.00           O  
HETATM   46  H1  UNL     1      -6.162  -0.891  -3.595  1.00  0.00           H  
HETATM   47  H2  UNL     1      -7.022   0.479  -2.097  1.00  0.00           H  
HETATM   48  H3  UNL     1      -8.431  -0.469  -2.614  1.00  0.00           H  
HETATM   49  H4  UNL     1      -7.964  -2.100  -0.776  1.00  0.00           H  
HETATM   50  H5  UNL     1      -5.426   0.498  -0.831  1.00  0.00           H  
HETATM   51  H6  UNL     1      -3.670   0.680  -0.764  1.00  0.00           H  
HETATM   52  H7  UNL     1      -2.095  -0.965   1.286  1.00  0.00           H  
HETATM   53  H8  UNL     1      -2.435  -2.817  -0.444  1.00  0.00           H  
HETATM   54  H9  UNL     1      -3.996  -2.373   0.257  1.00  0.00           H  
HETATM   55  H10 UNL     1      -3.626  -2.440  -2.181  1.00  0.00           H  
HETATM   56  H11 UNL     1      -0.056   0.970  -0.918  1.00  0.00           H  
HETATM   57  H12 UNL     1       1.684   0.423  -0.420  1.00  0.00           H  
HETATM   58  H13 UNL     1       2.226  -1.541   1.920  1.00  0.00           H  
HETATM   59  H14 UNL     1       1.944  -3.410   0.493  1.00  0.00           H  
HETATM   60  H15 UNL     1       1.409  -2.407  -0.907  1.00  0.00           H  
HETATM   61  H16 UNL     1      -0.152  -3.546   0.372  1.00  0.00           H  
HETATM   62  H17 UNL     1       3.798   0.514  -0.399  1.00  0.00           H  
HETATM   63  H18 UNL     1       5.591   0.740  -1.320  1.00  0.00           H  
HETATM   64  H19 UNL     1       7.798  -1.314  -0.739  1.00  0.00           H  
HETATM   65  H20 UNL     1       7.047  -2.500  -2.668  1.00  0.00           H  
HETATM   66  H21 UNL     1       5.643  -1.459  -2.907  1.00  0.00           H  
HETATM   67  H22 UNL     1       6.145  -2.716  -0.393  1.00  0.00           H  
HETATM   68  H23 UNL     1       9.724   0.205  -2.011  1.00  0.00           H  
HETATM   69  H24 UNL     1       8.547   2.677  -2.062  1.00  0.00           H  
HETATM   70  H25 UNL     1       9.073   1.989  -0.223  1.00  0.00           H  
HETATM   71  H26 UNL     1      10.059  -0.188  -0.158  1.00  0.00           H  
HETATM   72  H27 UNL     1       7.156   1.075   1.150  1.00  0.00           H  
HETATM   73  H28 UNL     1       6.770   3.051   0.568  1.00  0.00           H  
HETATM   74  H29 UNL     1       4.347   1.497   1.807  1.00  0.00           H  
HETATM   75  H30 UNL     1       3.385   0.406   3.583  1.00  0.00           H  
HETATM   76  H31 UNL     1       1.688   0.995   2.533  1.00  0.00           H  
HETATM   77  H32 UNL     1       2.183   2.337   0.090  1.00  0.00           H  
HETATM   78  H33 UNL     1      -1.290   2.697   0.009  1.00  0.00           H  
HETATM   79  H34 UNL     1      -1.167   1.702   2.616  1.00  0.00           H  
HETATM   80  H35 UNL     1      -2.935   1.419   2.029  1.00  0.00           H  
HETATM   81  H36 UNL     1      -3.952   2.727  -0.226  1.00  0.00           H  
HETATM   82  H37 UNL     1      -6.945   1.938   0.119  1.00  0.00           H  
HETATM   83  H38 UNL     1      -6.185   0.979   2.686  1.00  0.00           H  
HETATM   84  H39 UNL     1      -7.766  -0.239   2.086  1.00  0.00           H  
HETATM   85  H40 UNL     1      -9.106   1.374   2.663  1.00  0.00           H  
HETATM   86  H41 UNL     1      -9.108   0.484  -0.585  1.00  0.00           H  
HETATM   87  H42 UNL     1      -9.409  -2.070   0.447  1.00  0.00           H  
CONECT    1    2   46
CONECT    2    3   47   48
CONECT    3    4   44   49
CONECT    4    5
CONECT    5    6   40   50
CONECT    6    7
CONECT    7    8   38   51
CONECT    8    9   11   52
CONECT    9   10   53   54
CONECT   10   55
CONECT   11   12
CONECT   12   13   36   56
CONECT   13   14
CONECT   14   15   34   57
CONECT   15   16   18   58
CONECT   16   17   59   60
CONECT   17   61
CONECT   18   19
CONECT   19   20   32   62
CONECT   20   21
CONECT   21   22   30   63
CONECT   22   23   25   64
CONECT   23   24   65   66
CONECT   24   67
CONECT   25   26
CONECT   26   27   28   68
CONECT   27   69
CONECT   28   29   30   70
CONECT   29   71
CONECT   30   31   72
CONECT   31   73
CONECT   32   33   34   74
CONECT   33   75
CONECT   34   35   76
CONECT   35   77
CONECT   36   37   38   78
CONECT   37   79
CONECT   38   39   80
CONECT   39   81
CONECT   40   41   42   82
CONECT   41   83
CONECT   42   43   44   84
CONECT   43   85
CONECT   44   45   86
CONECT   45   87
END

HMDB0001296
     RDKit          3D
Maltotetraose
 87 90  0  0  0  0  0  0  0  0999 V2000
   -6.6241   -1.3736   -2.8505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4546   -0.5413   -2.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5904   -1.0518   -0.6847 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3793   -1.1098   -0.0418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7823    0.1077    0.1666 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6274    0.0048    0.9384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4795    0.3788    0.2884 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5048   -0.7635    0.2829 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1552   -1.9664   -0.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6533   -1.6187   -1.5973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4639   -0.3731   -0.5494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6519    0.6115   -0.0343 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1841    0.0570    0.9318 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4987    0.0599    0.6296 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1272   -1.2781    0.8190 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4259   -2.4471    0.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1117   -2.6210    0.6085 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4463   -1.3124    0.3599 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1247   -0.1198    0.4612 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4802   -0.3921    0.4242 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1910    0.1427   -0.6028 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0590   -0.7927   -1.3826 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3030   -1.8736   -2.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6335   -2.7355   -1.2622 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6817   -0.0313   -2.3902 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7337    0.7170   -1.8738 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8103    1.8999   -2.6198 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5617    0.9994   -0.4157 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2781    0.0917    0.3959 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1469    1.1700    0.0274 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7593    2.4745   -0.2413 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6880    0.5862    1.6975 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7953   -0.1448    2.8692 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2342    1.0317    1.5833 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2456    2.3086    1.0945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3779    1.7575    0.6244 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7302    2.1190    1.8353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8075    1.5763    0.9291 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5571    2.7516    0.6702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7352    1.1047    0.7993 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1382    1.6346    1.9450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0249    0.4551    1.2569 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.8604    1.4729    1.6989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6275   -0.2710    0.0856 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.6163   -1.1070    0.5803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1616   -0.8905   -3.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0216    0.4789   -2.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4309   -0.4692   -2.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9637   -2.0995   -0.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4259    0.4979   -0.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6697    0.6804   -0.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0952   -0.9648    1.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4349   -2.8173   -0.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9964   -2.3730    0.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6257   -2.4398   -2.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0559    0.9701   -0.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6836    0.4230   -0.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2261   -1.5410    1.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9445   -3.4101    0.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4088   -2.4075   -0.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1523   -3.5456    0.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7983    0.5144   -0.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5914    0.7401   -1.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7983   -1.3136   -0.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -2.5002   -2.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6428   -1.4588   -2.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1452   -2.7162   -0.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7237    0.2046   -2.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5471    2.6769   -2.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0730    1.9891   -0.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0591   -0.1884   -0.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1561    1.0745    1.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7699    3.0510    0.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3468    1.4970    1.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3854    0.4061    3.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6884    0.9950    2.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1829    2.3374    0.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2899    2.6969    0.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1675    1.7017    2.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9346    1.4188    2.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9520    2.7265   -0.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9448    1.9380    0.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1846    0.9785    2.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7657   -0.2386    2.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1063    1.3738    2.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1081    0.4844   -0.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4092   -2.0696    0.4465 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
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 19 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 12 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
  5 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 44  3  1  0
 38  7  1  0
 34 14  1  0
 30 21  1  0
  1 46  1  0
  2 47  1  0
  2 48  1  0
  3 49  1  6
  5 50  1  6
  7 51  1  6
  8 52  1  1
  9 53  1  0
  9 54  1  0
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 12 56  1  6
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 24 67  1  0
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 32 74  1  1
 33 75  1  0
 34 76  1  1
 35 77  1  0
 36 78  1  6
 37 79  1  0
 38 80  1  1
 39 81  1  0
 40 82  1  6
 41 83  1  0
 42 84  1  1
 43 85  1  0
 44 86  1  6
 45 87  1  0
M  END

View in JSmol

Synonyms

Value	Source
(3R,4R,5S,6R)-5-{[(2R,3R,4R,5S,6R)-5-{[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-(hydroxymethyl)oxane-2,3,4-triol	ChEBI
alpha-D-Gluco-hexopyranosyl-(1->4)-alpha-D-gluco-hexopyranosyl-(1->4)-alpha-D-gluco-hexopyranosyl-(1->4)-D-gluco-hexopyranose	ChEBI
Amylotetraose	ChEBI
D-Maltotetraose	ChEBI
O-alpha-D-Glucopyranosyl-(1->4)-O-alpha-D-glucopyranosyl-(1->4)-O-alpha-D-glucopyranosyl-(1->4)-D-glucose	ChEBI
WURCS=2.0/2,4,3/[a2122h-1x_1-5][a2122h-1a_1-5]/1-2-2-2/a4-b1_b4-c1_c4-D1	ChEBI
a-D-Gluco-hexopyranosyl-(1->4)-a-D-gluco-hexopyranosyl-(1->4)-a-D-gluco-hexopyranosyl-(1->4)-D-gluco-hexopyranose	Generator
Α-D-gluco-hexopyranosyl-(1->4)-α-D-gluco-hexopyranosyl-(1->4)-α-D-gluco-hexopyranosyl-(1->4)-D-gluco-hexopyranose	Generator
O-a-D-Glucopyranosyl-(1->4)-O-a-D-glucopyranosyl-(1->4)-O-a-D-glucopyranosyl-(1->4)-D-glucose	Generator
O-Α-D-glucopyranosyl-(1->4)-O-α-D-glucopyranosyl-(1->4)-O-α-D-glucopyranosyl-(1->4)-D-glucose	Generator
alpha-1,4-Tetraglucose	HMDB
O-alpha-D-Glucopyranosyl-(1-4)-O-alpha-D-glucopyranosyl-(1-4)-O-alpha-D-glucopyranosyl-(1-4)-D-glucose	HMDB
O-alpha-D-Glucopyranosyl-(1->4)-O(4xi)-alpha-D-xylo-hexopyranosyl-(1->4)-O-alpha-D-glucopyranosyl-(1->4)-D-glucose	HMDB
O-alpha-D-Glucopyranosyl-(1.4)-O-alpha-D-glucopyranosyl-(1.4)-O-alpha-D-glucopyranosyl-(1.4)-D-glucose	HMDB
O-alpha-delta-Glucopyranosyl-(1-4)-O-alpha-delta-glucopyranosyl-(1-4)-O-alpha-delta-glucopyranosyl-(1-4)-delta-glucose	HMDB
O-alpha-delta-Glucopyranosyl-(1->4)-O(4xi)-alpha-delta-xylo-hexopyranosyl-(1->4)-O-alpha-delta-glucopyranosyl-(1->4)-delta-glucose	HMDB
O-alpha-delta-Glucopyranosyl-(1.4)-O-alpha-delta-glucopyranosyl-(1.4)-O-alpha-delta-glucopyranosyl-(1.4)-delta-glucose	HMDB

Chemical Formula

C₂₄H₄₂O₂₁

Average Mass

666.5777 Da

Monoisotopic Mass

666.22186 Da

IUPAC Name

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

Traditional Name

CAS Registry Number

34612-38-9

SMILES

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

InChI Identifier

InChI=1S/C24H42O21/c25-1-5-9(29)10(30)15(35)22(40-5)44-19-7(3-27)42-24(17(37)12(19)32)45-20-8(4-28)41-23(16(36)13(20)33)43-18-6(2-26)39-21(38)14(34)11(18)31/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10+,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21+,22-,23-,24-/m1/s1

InChI Key

LUEWUZLMQUOBSB-AYQJAVFRSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, experimental)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, H₂O, experimental)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Anas platyrhynchos	FooDB	FooDB
Anatidae	FooDB	FooDB
Anser anser	FooDB	FooDB
Bison bison	FooDB	FooDB
Bos taurus	FooDB	FooDB
Bos taurus X Bison bison	FooDB	FooDB
Bubalus bubalis	FooDB	FooDB
Capra aegagrus hircus	FooDB	FooDB
Cervidae	FooDB	FooDB
Cervus canadensis	FooDB	FooDB
Columba	FooDB	FooDB
Columbidae	FooDB	FooDB
Dromaius novaehollandiae	FooDB	FooDB
Equus caballus	FooDB	FooDB
Gallus gallus	FooDB	FooDB
Lagopus muta	FooDB	FooDB
Leporidae	FooDB	FooDB
Lepus timidus	FooDB	FooDB
Melanitta fusca	FooDB	FooDB
Meleagris gallopavo	FooDB	FooDB
Numida meleagris	FooDB	FooDB
Odocoileus	FooDB	FooDB
Oryctolagus	FooDB	FooDB
Ovis aries	FooDB	FooDB
Phasianidae	FooDB	FooDB
Phasianus colchicus	FooDB	FooDB
Struthio camelus	FooDB	FooDB
Sus scrofa	FooDB	FooDB
Sus scrofa domestica	FooDB	FooDB

Species Where Detected

Species Name	Source	Reference
Streptomyces H 359 NSY 6	KNApSAcK Database	22123792

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Oligosaccharides

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Solid

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	1030.9 °C	https://www.chemsrc.com/en/cas/34612-38-9_523263.html
Water Solubility	50 mg/mL	https://www.chemsrc.com/en/cas/34612-38-9_523263.html
LogP	-5.83	https://www.chemsrc.com/en/cas/34612-38-9_523263.html

Predicted Properties

Property	Value	Source
Water Solubility	350 g/L	ALOGPS
logP	-2.7	ALOGPS
logP	-8.2	ChemAxon
logS	-0.28	ALOGPS
pKa (Strongest Acidic)	11.19	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	347.83 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	133.16 m³·mol⁻¹	ChemAxon
Polarizability	62.12 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0001296

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Maltodextrin

METLIN ID

4199

PubChem Compound

439639

PDB ID

Not Available

ChEBI ID

143180

Good Scents ID

rw1256401

References

General References

Yuge O, Morio M, Fukui T, Fujii K, Kikuchi H, Takahashi S: Maltotriose and maltotetraose excreted in urine following intravenous administration of maltose to human volunteers. Jpn J Surg. 1983 Jul;13(4):296-303. [PubMed:6645121 ]
Dewit O, Dibba B, Prentice A: Breast-milk amylase activity in English and Gambian mothers: effects of prolonged lactation, maternal parity, and individual variations. Pediatr Res. 1990 Nov;28(5):502-6. [PubMed:1701531 ]
An Y, Young SP, Kishnani PS, Millington DS, Amalfitano A, Corz D, Chen YT: Glucose tetrasaccharide as a biomarker for monitoring the therapeutic response to enzyme replacement therapy for Pompe disease. Mol Genet Metab. 2005 Aug;85(4):247-54. [PubMed:15886040 ]
Kuriyama M, Hiwatari R, Osame M, Igata A: Leucocyte alpha-1,4- and alpha-1,6-glucosidase activities towards oligosaccharides in late onset glycogenosis type II. Tohoku J Exp Med. 1990 Aug;161(4):343-51. [PubMed:2256108 ]
Whitlow KJ, Gochman N, Forrester RL, Wataji LJ: Maltotetraose as a substrate for enzyme-coupled assay of amylase activity in serum and urine. Clin Chem. 1979 Mar;25(3):481-3. [PubMed:95558 ]

Showing NP-Card for Maltotetraose (NP0000112)

MOL for NP0000112 (Maltotetraose)

3D MOL for NP0000112 (Maltotetraose)

3D SDF for NP0000112 (Maltotetraose)

3D-SDF for NP0000112 (Maltotetraose)

PDB for NP0000112 (Maltotetraose)

3D PDB for NP0000112 (Maltotetraose)

SMILES for NP0000112 (Maltotetraose)

INCHI for NP0000112 (Maltotetraose)

Structure for NP0000112 (Maltotetraose)

3D Structure for NP0000112 (Maltotetraose)