MiMeDB: Showing metabocard for Maltotetraose (MMDBc0000303)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2020-10-28 17:47:15 UTC

Update Date

2024-04-30 19:31:46 UTC

Metabolite ID

MMDBc0000303

Metabolite Identification

Common Name

Maltotetraose

Description

Maltotetraose is a normal human oligo saccharide present in plasma, but is elevated in cases of Pompe disease (PMID 15886040 ). Maltotetraose has been identified in the human placenta (PMID: 32033212 ).

Structure

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


  Mrv1652305271900202D          

 45 48  0  0  1  0            999 V2000
    1.0135    0.5299    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0135    1.3549    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2774    0.1031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7283    0.1209    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7283    1.7709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2988    1.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4587   -0.3200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4465    0.5299    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7283   -0.7041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4465    1.3549    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4231    1.3229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1700    0.0996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4587   -1.1415    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1649    0.1209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1649    1.7709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8882   -0.3200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1700   -1.5540    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2561   -1.5540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8726    2.1834    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8882   -1.1415    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5995    0.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1700   -2.3790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8726    3.0084    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5908    1.7709    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8733   -1.5825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4430    3.0084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0168    1.7709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3739   -1.5255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0880    3.3675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0922   -1.9416    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.9444   -3.1791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0922   -2.7666    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8035   -1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3739   -4.0041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7999   -3.1791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5146   -1.9416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  6  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  7  3  1  6  0  0  0
  4  8  1  0  0  0  0
  4  9  1  1  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  1  6  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  6  0  0  0
 19 15  1  6  0  0  0
 16 20  1  0  0  0  0
 16 21  1  1  0  0  0
 17 22  1  1  0  0  0
 19 23  1  0  0  0  0
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 23 27  1  0  0  0  0
 23 28  1  1  0  0  0
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 24 30  1  1  0  0  0
 31 25  1  6  0  0  0
 27 32  1  0  0  0  0
 28 33  1  0  0  0  0
 29 34  1  6  0  0  0
 31 35  1  0  0  0  0
 31 36  1  0  0  0  0
 32 37  1  4  0  0  0
 35 38  1  0  0  0  0
 36 39  1  0  0  0  0
 36 40  1  6  0  0  0
 38 41  1  0  0  0  0
 38 42  1  1  0  0  0
 39 43  1  1  0  0  0
 41 44  1  6  0  0  0
 42 45  1  0  0  0  0
  8 10  1  0  0  0  0
 17 20  1  0  0  0  0
 29 32  1  0  0  0  0
 39 41  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
    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
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   -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
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 28 29  1  0
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 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
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 38 39  1  0
  5 40  1  0
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 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
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 10 55  1  0
 12 56  1  6
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 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


  Mrv1652305271900202D          

 45 48  0  0  1  0            999 V2000
    1.0135    0.5299    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0135    1.3549    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2774    0.1031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7283    0.1209    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7283    1.7709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2988    1.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4587   -0.3200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4465    0.5299    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7283   -0.7041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4465    1.3549    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4231    1.3229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1700    0.0996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1649    0.1209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1649    1.7709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8882   -0.3200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1700   -1.5540    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2561   -1.5540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8726    2.1834    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8882   -1.1415    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5995    0.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1700   -2.3790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8726    3.0084    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5908    1.7709    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8733   -1.5825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3106   -0.3769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5908    3.4245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1613    3.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3056    2.1834    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5908    0.9495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6592   -1.9416    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3056    3.0084    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4430    3.0084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0168    1.7709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3739   -1.5255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6592   -2.7666    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0880    3.3675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0922   -1.9416    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3739   -3.1791    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9444   -3.1791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0922   -2.7666    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8035   -1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3739   -4.0041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7999   -3.1791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5146   -1.9416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  6  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  7  3  1  6  0  0  0
  4  8  1  0  0  0  0
  4  9  1  1  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  1  6  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  6  0  0  0
 19 15  1  6  0  0  0
 16 20  1  0  0  0  0
 16 21  1  1  0  0  0
 17 22  1  1  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  6  0  0  0
 21 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  1  0  0  0
 24 29  1  0  0  0  0
 24 30  1  1  0  0  0
 31 25  1  6  0  0  0
 27 32  1  0  0  0  0
 28 33  1  0  0  0  0
 29 34  1  6  0  0  0
 31 35  1  0  0  0  0
 31 36  1  0  0  0  0
 32 37  1  4  0  0  0
 35 38  1  0  0  0  0
 36 39  1  0  0  0  0
 36 40  1  6  0  0  0
 38 41  1  0  0  0  0
 38 42  1  1  0  0  0
 39 43  1  1  0  0  0
 41 44  1  6  0  0  0
 42 45  1  0  0  0  0
  8 10  1  0  0  0  0
 17 20  1  0  0  0  0
 29 32  1  0  0  0  0
 39 41  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0000303

> <DATABASE_NAME>
MIME

> <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(O)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/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                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  C   UNK     0       1.892   0.989   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.892   2.529   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.518   0.192   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       3.226   0.226   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       3.226   3.306   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.558   3.299   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.856  -0.597   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.567   0.989   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.226  -1.314   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.567   2.529   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.790   2.469   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -2.184   0.186   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.856  -2.131   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       5.908   0.226   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       5.908   3.306   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -3.525  -0.597   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.184  -2.901   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.478  -2.901   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       7.229   4.076   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.525  -2.131   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.852   0.179   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.184  -4.441   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       7.229   5.616   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.569   3.306   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -5.363  -2.954   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -6.180  -0.704   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       8.569   6.392   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       5.901   6.386   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.904   4.076   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       8.569   1.772   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -6.831  -3.624   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.904   5.616   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       4.560   5.616   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      11.231   3.306   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -8.165  -2.848   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -6.831  -5.164   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      11.364   6.286   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -9.505  -3.624   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -8.165  -5.934   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -5.496  -5.934   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -9.505  -5.164   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -10.833  -2.854   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -8.165  -7.474   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0     -10.826  -5.934   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0     -12.161  -3.624   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7                                                       
CONECT    4    1    8    9                                                  
CONECT    5    2   10                                                       
CONECT    6    2   11                                                       
CONECT    7    3   12   13                                                  
CONECT    8    4   14   10                                                  
CONECT    9    4                                                            
CONECT   10    5   15    8                                                  
CONECT   11    6                                                            
CONECT   12    7   16                                                       
CONECT   13    7   17   18                                                  
CONECT   14    8                                                            
CONECT   15   10   19                                                       
CONECT   16   12   20   21                                                  
CONECT   17   13   22   20                                                  
CONECT   18   13                                                            
CONECT   19   15   23   24                                                  
CONECT   20   16   25   17                                                  
CONECT   21   16   26                                                       
CONECT   22   17                                                            
CONECT   23   19   27   28                                                  
CONECT   24   19   29   30                                                  
CONECT   25   20   31                                                       
CONECT   26   21                                                            
CONECT   27   23   32                                                       
CONECT   28   23   33                                                       
CONECT   29   24   34   32                                                  
CONECT   30   24                                                            
CONECT   31   25   35   36                                                  
CONECT   32   27   37   29                                                  
CONECT   33   28                                                            
CONECT   34   29                                                            
CONECT   35   31   38                                                       
CONECT   36   31   39   40                                                  
CONECT   37   32                                                            
CONECT   38   35   41   42                                                  
CONECT   39   36   43   41                                                  
CONECT   40   36                                                            
CONECT   41   38   44   39                                                  
CONECT   42   38   45                                                       
CONECT   43   39                                                            
CONECT   44   41                                                            
CONECT   45   42                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   96    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
 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

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

Molecular Formula

C₂₄H₄₂O₂₁

Average Mass

666.5777

Monoisotopic Mass

666.221858406

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

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(O)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/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

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Oligosaccharides

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-052s-2321309000-339e4ce9a5b6b7184b25	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_11) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_12) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_13) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_14) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	splash10-002r-0109714000-92449118dd9f88ced9e5	2012-07-24	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-03di-0902000000-bada4f81875480cef630	2012-07-24	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-03ds-4900000000-8c70af31defdcfbbdace	2012-07-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-002n-0509528000-5fd5603d944802261099	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-003l-0609511000-93559566aadd9ddb01d6	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01sl-0904101000-2dc209564506d51c072b	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00kb-0322229000-836fde463c0313bb06f2	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00bm-2925316000-9af8644e1895bb3e5446	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004l-2934001000-a30993c2dc002a86ef84	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-066r-0000019000-561cb56fc049e6ce0fa2	2021-09-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0cdj-7112159000-1b569c0e93cebe1bffcf	2021-09-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0kbr-8935251000-4bae88e2efc6185da7e0	2021-09-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014j-0201009000-e2e4df1292e56fc122e3	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05mk-1503249000-412ca6d5d74e3c846b60	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05dj-9310011000-99dfb112622105e83ffd	2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, experimental)		2012-12-04	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-29	View Spectrum
2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, H₂O, experimental)		2012-12-05	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Blood
Feces
Kidney
Liver
Placenta
Prostate

Tissue Locations

Kidney
Liver
Placenta
Prostate

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Data Source	Reference
MMDBr0003900	Maltotetraose	D-Fructose	Not Available	VMH	385176 8528071 890964
MMDBr0003901	Maltotetraose	D-Glucose	amylase, alpha 1A (salivary)	VMH	385176 8528071 890964
MMDBr0003922	Maltopentaose	D-Fructose	Not Available	VMH	385176 8528071 890964
MMDBr0003923	Maltopentaose	D-Glucose	amylase, alpha 1A (salivary)	VMH	385176 8528071 890964
MMDBr0007714	D-Maltose	D-Glucose	Not Available	VMH	30371894
MMDBr0007715	D-Maltose	D-Glucose	Not Available	VMH	30371894
MMDBr0007906	Maltopentaose	Glucose 1-phosphate	Not Available	VMH	30371894
MMDBr0008105	Maltotetraose	D-Glucose	Not Available	VMH	30371894
MMDBr0008106	Maltopentaose	D-Glucose	Not Available	VMH	30371894
MMDBr0010638	Maltopentaose	D-Fructose	amylase, alpha 1A (salivary)	VMH	30371894
MMDBr0010639	Maltopentaose	D-Glucose	amylase, alpha 1A (salivary)	VMH	30371894
MMDBr0010640	Maltotetraose	D-Fructose	amylase, alpha 1A (salivary)	VMH	30371894
MMDBr0010641	Maltotetraose	D-Glucose	amylase, alpha 1A (salivary)	VMH	30371894

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Bacteroidetes	127	Human feces; Human ; Human urine; Human saliva; Human stool; Human appendix biopsy; Human gastric fluid; Human subgingival plaque	Microbial culture; Metabolic reconstruction
Bacteria	Firmicutes	306	Human ; Human mucosa; Human feces; Human stool; Human urine; Human saliva; Human supragingival plaque; Human subgingival plaque; Human pleural fluid plaque; Pig ; Cattle	Microbial culture; Metabolic reconstruction
Eukaryota/Fungi	Ascomycota	1	Human feces	Microbial culture
Bacteria	Thermotogae	1		Microbial culture
Bacteria	Actinobacteria	104	Human ; Human feces; Human mucosa; Human stool; Human saliva; Human sputum; Human bronchial brush; Human nasopharyngeal swab; Human pleural fluid plaque; Human dental plaque; Human supragingival plaque; Human subgingival plaque	Microbial culture; Metabolic reconstruction
Bacteria	Chloroflexi	1		Microbial culture
Bacteria	Spirochaetes	1		Microbial culture
Bacteria	Proteobacteria	100	Human feces; Human sputum; Pig ; Human ; Human pleural fluid plaque; Human dental plaque; Human nasal swab; Human stool; Human feces; pleural fluid plaque; bal	Microbial culture; Metabolic reconstruction
Eukaryota	Parabasalia	1		Microbial culture
Bacteria	Verrucomicrobia	1	Human ; Human feces	Metabolic reconstruction
Bacteria	Synergistetes	3	Human feces	Metabolic reconstruction
Bacteria	Fusobacteria	20	Human feces; Human	Metabolic reconstruction
Bacteria	Candidatus melainabacteria	1	Human feces	Metabolic reconstruction
Bacteria	Planctomycetes	1	Human feces	Metabolic reconstruction

Exposure Sources

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified							HMDB
Human Blood	Detected and Quantified	375.0	345.0	uM	Adult (>18 years old)	Both	Peritoneal dialysis	HMDB	15796147
Human Kidney	Detected but not Quantified				Not Specified	Not Specified	Normal	HMDB	34986597
Human Liver	Detected but not Quantified				Not Specified	Not Specified	Normal	HMDB	34986597
Human Placenta	Detected but not Quantified				Not Specified	Not Specified	Normal	HMDB	34986597
Human Prostate	Detected but not Quantified				Not Specified	Not Specified	Normal	HMDB	34986597

External Links

HMDB ID

HMDB0001296

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB 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

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

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 ]
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. doi: 10.1203/00006450-199011000-00017. [PubMed:1701531 ]
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. doi: 10.1620/tjem.161.343. [PubMed:2256108 ]
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. doi: 10.1007/BF02469510. [PubMed:6645121 ]
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. doi: 10.1016/j.ymgme.2005.03.010. [PubMed:15886040 ]
Sreekumar A, Poisson LM, Rajendiran TM, Khan AP, Cao Q, Yu J, Laxman B, Mehra R, Lonigro RJ, Li Y, Nyati MK, Ahsan A, Kalyana-Sundaram S, Han B, Cao X, Byun J, Omenn GS, Ghosh D, Pennathur S, Alexander DC, Berger A, Shuster JR, Wei JT, Varambally S, Beecher C, Chinnaiyan AM: Metabolomic profiles delineate potential role for sarcosine in prostate cancer progression. Nature. 2009 Feb 12;457(7231):910-4. doi: 10.1038/nature07762. [PubMed:19212411 ]
Elshenawy S, Pinney SE, Stuart T, Doulias PT, Zura G, Parry S, Elovitz MA, Bennett MJ, Bansal A, Strauss JF 3rd, Ischiropoulos H, Simmons RA: The Metabolomic Signature of the Placenta in Spontaneous Preterm Birth. Int J Mol Sci. 2020 Feb 4;21(3). pii: ijms21031043. doi: 10.3390/ijms21031043. [PubMed:32033212 ]

Showing metabocard for Maltotetraose (MMDBc0000303)

MOL for #<Metabolite:0x00007fdb3c00ea78>

3D MOL for #<Metabolite:0x00007fdb3c00ea78>

3D SDF for #<Metabolite:0x00007fdb3c00ea78>

3D-SDF for #<Metabolite:0x00007fdb3c00ea78>

PDB for #<Metabolite:0x00007fdb3c00ea78>

3D PDB for #<Metabolite:0x00007fdb3c00ea78>

SMILES for #<Metabolite:0x00007fdb3c00ea78>

INCHI for #<Metabolite:0x00007fdb3c00ea78>

Structure for #<Metabolite:0x00007fdb3c00ea78>

3D Structure for #<Metabolite:0x00007fdb3c00ea78>