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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2009-04-06 16:21:49 UTC

Update Date

2021-10-13 05:34:38 UTC

HMDB ID

HMDB0012254

Secondary Accession Numbers

HMDB12254

Metabolite Identification

Common Name

Maltopentaose

Description

Maltopentaose 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. Based on a literature review very few articles have been published on Maltopentaose.

Structure

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

  Mrv0541 02241203532D          

 56 60  0  0  1  0            999 V2000
    6.2410  -11.5948    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2410  -12.4198    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5265  -11.1823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5265  -12.8323    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8120  -11.5948    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8120  -12.4198    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0976  -11.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0976  -10.3573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0976  -12.8323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5265  -13.6573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9555  -12.8324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9555  -11.1823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0990   -9.9448    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0990  -10.7698    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3845   -9.5323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3845  -11.1823    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6700   -9.9448    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6700  -10.7698    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9555   -9.5323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9555   -8.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3845  -12.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8135  -11.1823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8135   -9.5323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9570   -8.2948    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9570   -9.1198    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2424   -7.8823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2424   -9.5323    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5280   -8.2948    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5280   -9.1198    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8135   -7.8823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8135   -7.0573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2424  -10.3573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6714   -9.5323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6714   -7.8823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8149   -6.6448    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.8149   -7.4698    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.1004   -6.2323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1004   -7.8823    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3859   -6.6448    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3859   -7.4698    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6714   -6.2323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6714   -5.4073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1003   -8.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5294   -7.8823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5294   -6.2323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6729   -4.9948    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.6729   -5.8198    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9583   -4.5823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9583   -6.2323    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.2439   -4.9948    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.2439   -5.8198    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.5294   -4.5823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5294   -3.7573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9583   -7.0573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3873   -6.2323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3873   -4.5823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  5  7  1  1  0  0  0
  8  7  1  0  0  0  0
  6  9  1  6  0  0  0
  4 10  1  1  0  0  0
  2 11  1  6  0  0  0
  1 12  1  6  0  0  0
 14 13  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 18 17  1  0  0  0  0
 17 19  1  1  0  0  0
 20 19  1  0  0  0  0
 18 12  1  6  0  0  0
 16 21  1  1  0  0  0
 14 22  1  6  0  0  0
 13 23  1  6  0  0  0
 25 24  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 29 28  1  0  0  0  0
 28 30  1  1  0  0  0
 31 30  1  0  0  0  0
 29 23  1  6  0  0  0
 27 32  1  1  0  0  0
 25 33  1  6  0  0  0
 24 34  1  6  0  0  0
 36 35  1  0  0  0  0
 37 35  1  0  0  0  0
 38 36  1  0  0  0  0
 39 37  1  0  0  0  0
 40 38  1  0  0  0  0
 40 39  1  0  0  0  0
 39 41  1  1  0  0  0
 42 41  1  0  0  0  0
 40 34  1  6  0  0  0
 38 43  1  1  0  0  0
 36 44  1  6  0  0  0
 35 45  1  6  0  0  0
 47 46  1  0  0  0  0
 48 46  1  0  0  0  0
 49 47  1  0  0  0  0
 50 48  1  0  0  0  0
 51 49  1  0  0  0  0
 51 50  1  0  0  0  0
 50 52  1  1  0  0  0
 53 52  1  0  0  0  0
 51 45  1  6  0  0  0
 49 54  1  1  0  0  0
 47 55  1  6  0  0  0
 46 56  1  6  0  0  0
M  END

HMDB0012254
     RDKit          3D
Maltopentaose
108112  0  0  0  0  0  0  0  0999 V2000
  -10.5734   -0.0978    2.1120 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8515    0.0554    0.7566 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2377    1.3258    0.2058 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.8710    1.3571    0.3361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2093    0.4083   -0.3993 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8358    0.6495   -0.2925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1618   -0.4848    0.1709 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4901   -0.1566    1.4577 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4663   -1.3787    2.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0924   -1.0073    3.6660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2766    0.4697    1.3833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3760   -0.0377    0.4981 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2617    0.7614    0.3819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0745   -0.0066    0.3605 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2135    0.3972    1.4898 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5724   -0.4853    2.7029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8991   -0.4206    3.0356 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1498    0.2118    1.3269 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6447    0.2157    0.0738 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9908    0.4848    0.0462 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7747   -0.4625   -0.5285 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8910   -0.8538    0.4181 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4868   -2.0139    1.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1865   -3.1490    0.5968 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0379   -1.2279   -0.3275 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7047   -0.1007   -0.7745 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7337    0.3097   -0.0119 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0008    0.3739   -0.5864 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8641   -0.5726    0.1711 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0442   -1.9205   -0.5226 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7940   -2.3752   -0.9018 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0999   -0.0868    0.5837 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8394    1.0403    1.3691 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8242    0.8527    2.2860 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5365    2.1497    0.3908 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1321    3.2605    1.1163 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5206    1.7788   -0.6219 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0769    2.0267   -1.8769 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7013    0.9568   -1.1903 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3542    1.8548   -0.2329 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4639    0.2202   -1.7228 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8794   -0.7674   -2.6066 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7953    1.0769   -0.8244 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3970    2.2537   -0.1950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4929    0.2565   -1.0184 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0928   -0.9730   -1.5357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0087   -0.0296   -0.9263 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4145    1.2585   -1.2620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2271   -0.9094   -0.9099 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8406   -2.2378   -0.8145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5212    0.4905   -1.8808 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7844    1.5147   -2.4768 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0033    0.6177   -2.1344 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.6315   -0.6334   -2.1200 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6601    1.6024   -1.1991 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.2204    2.8751   -1.5544 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3387   -0.5718    2.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4941   -0.8430    0.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9559    0.1052    0.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6420    2.1688    0.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3814   -0.6359   -0.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8866   -1.3178    0.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1769    0.5689    1.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4873   -1.7932    2.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7871   -2.1676    1.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8421   -0.4108    3.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1301   -1.1225    0.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3588   -1.0790    0.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4108    1.4459    1.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0460   -0.2397    3.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3288   -1.5540    2.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1841    0.5275    3.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5454   -0.8245   -0.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2591   -1.3365   -0.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2217   -0.0367    1.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2682   -2.2077    2.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5738   -1.7322    1.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3370   -3.5352    0.8603 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1535   -0.3976   -1.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9725    0.0186   -1.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3336   -0.8398    1.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7553   -1.8612   -1.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4087   -2.6243    0.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3799   -2.9706   -0.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7719    1.2941    1.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1231    0.3030    3.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5378    2.4219   -0.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7295    3.4273    1.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6349    2.4850   -0.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8582    2.9854   -2.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0582    1.5403   -2.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6634    2.4531   -0.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7558    0.8689   -2.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5442   -1.6586   -2.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2117    1.2102   -1.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0501    2.9198   -0.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1652    0.7845   -1.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2796   -1.7282   -0.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2307   -0.4317   -1.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7840    1.7043   -1.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7485   -0.7718   -1.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0379   -2.4482   -1.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1836   -0.4584   -2.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3469    2.0716   -1.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1287    1.0129   -3.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0870   -1.1982   -2.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7558    1.4935   -1.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
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 56108  1  0
M  END

  Mrv0541 02241203532D          

 56 60  0  0  1  0            999 V2000
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  6  5  1  0  0  0  0
  5  7  1  1  0  0  0
  8  7  1  0  0  0  0
  6  9  1  6  0  0  0
  4 10  1  1  0  0  0
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  1 12  1  6  0  0  0
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 31 30  1  0  0  0  0
 29 23  1  6  0  0  0
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 36 35  1  0  0  0  0
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 49 54  1  1  0  0  0
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 46 56  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0012254

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C30H52O26/c31-1-6-11(36)12(37)18(43)27(49-6)54-23-8(3-33)51-29(20(45)14(23)39)56-25-10(5-35)52-30(21(46)16(25)41)55-24-9(4-34)50-28(19(44)15(24)40)53-22-7(2-32)48-26(47)17(42)13(22)38/h6-47H,1-5H2/t6-,7-,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26+,27-,28-,29-,30-/m1/s1

> <INCHI_KEY>
FTNIPWXXIGNQQF-DWTFCAFKSA-N

> <FORMULA>
C30H52O26

> <MOLECULAR_WEIGHT>
828.7183

> <EXACT_MASS>
828.274681836

> <JCHEM_ACCEPTOR_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
77.12991601684186

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
17

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.62

> <JCHEM_LOGP>
-10.015881800666666

> <ALOGPS_LOGS>
-0.56

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.793214948797775

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.170696573129154

> <JCHEM_PKA_STRONGEST_BASIC>
-3.685487729231739

> <JCHEM_POLAR_SURFACE_AREA>
426.98000000000013

> <JCHEM_REFRACTIVITY>
165.57659999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.28e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α-maltopentaose

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0012254
     RDKit          3D
Maltopentaose
108112  0  0  0  0  0  0  0  0999 V2000
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   -4.2766    0.4697    1.3833 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2135    0.3972    1.4898 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.1498    0.2118    1.3269 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6447    0.2157    0.0738 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.3970    2.2537   -0.1950 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4873   -1.7932    2.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2591   -1.3365   -0.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1535   -0.3976   -1.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9725    0.0186   -1.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7553   -1.8612   -1.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1231    0.3030    3.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5378    2.4219   -0.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1652    0.7845   -1.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2307   -0.4317   -1.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7840    1.7043   -1.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7485   -0.7718   -1.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.0870   -1.1982   -2.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7558    1.4935   -1.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6046    3.4877   -0.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      11.650 -21.644   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.650 -23.184   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      10.316 -20.874   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      10.316 -23.954   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.982 -21.644   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.982 -23.184   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.649 -20.874   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       7.649 -19.334   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       7.649 -23.954   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      10.316 -25.494   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      12.984 -23.954   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      12.984 -20.874   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      16.985 -18.564   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.985 -20.104   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      15.651 -17.794   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      15.651 -20.874   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.317 -18.564   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.317 -20.104   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.984 -17.794   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      12.984 -16.254   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      15.651 -22.414   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      18.319 -20.874   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      18.319 -17.794   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      22.320 -15.484   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      22.320 -17.024   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      20.986 -14.714   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      20.986 -17.794   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      19.652 -15.484   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      19.652 -17.024   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      18.319 -14.714   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      18.319 -13.174   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      20.986 -19.334   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      23.653 -17.794   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      23.653 -14.714   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      27.654 -12.404   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      27.654 -13.944   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      26.321 -11.634   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      26.321 -14.714   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      24.987 -12.404   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      24.987 -13.944   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      23.653 -11.634   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      23.653 -10.094   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      26.321 -16.254   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      28.988 -14.714   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      28.988 -11.634   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      32.989  -9.324   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      32.989 -10.864   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      31.655  -8.554   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      31.655 -11.634   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      30.322  -9.324   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      30.322 -10.864   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      28.988  -8.554   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      28.988  -7.014   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      31.655 -13.174   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      34.323 -11.634   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      34.323  -8.554   0.000  0.00  0.00           O+0
CONECT    1    2    3   12                                                  
CONECT    2    1    4   11                                                  
CONECT    3    1    5                                                       
CONECT    4    2    6   10                                                  
CONECT    5    3    6    7                                                  
CONECT    6    4    5    9                                                  
CONECT    7    5    8                                                       
CONECT    8    7                                                            
CONECT    9    6                                                            
CONECT   10    4                                                            
CONECT   11    2                                                            
CONECT   12    1   18                                                       
CONECT   13   14   15   23                                                  
CONECT   14   13   16   22                                                  
CONECT   15   13   17                                                       
CONECT   16   14   18   21                                                  
CONECT   17   15   18   19                                                  
CONECT   18   16   17   12                                                  
CONECT   19   17   20                                                       
CONECT   20   19                                                            
CONECT   21   16                                                            
CONECT   22   14                                                            
CONECT   23   13   29                                                       
CONECT   24   25   26   34                                                  
CONECT   25   24   27   33                                                  
CONECT   26   24   28                                                       
CONECT   27   25   29   32                                                  
CONECT   28   26   29   30                                                  
CONECT   29   27   28   23                                                  
CONECT   30   28   31                                                       
CONECT   31   30                                                            
CONECT   32   27                                                            
CONECT   33   25                                                            
CONECT   34   24   40                                                       
CONECT   35   36   37   45                                                  
CONECT   36   35   38   44                                                  
CONECT   37   35   39                                                       
CONECT   38   36   40   43                                                  
CONECT   39   37   40   41                                                  
CONECT   40   38   39   34                                                  
CONECT   41   39   42                                                       
CONECT   42   41                                                            
CONECT   43   38                                                            
CONECT   44   36                                                            
CONECT   45   35   51                                                       
CONECT   46   47   48   56                                                  
CONECT   47   46   49   55                                                  
CONECT   48   46   50                                                       
CONECT   49   47   51   54                                                  
CONECT   50   48   51   52                                                  
CONECT   51   49   50   45                                                  
CONECT   52   50   53                                                       
CONECT   53   52                                                            
CONECT   54   49                                                            
CONECT   55   47                                                            
CONECT   56   46                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  120    0
END

COMPND    HMDB0012254
HETATM    1  O1  UNL     1     -10.573  -0.098   2.112  1.00  0.00           O  
HETATM    2  C1  UNL     1     -10.851   0.055   0.757  1.00  0.00           C  
HETATM    3  C2  UNL     1     -10.238   1.326   0.206  1.00  0.00           C  
HETATM    4  O2  UNL     1      -8.871   1.357   0.336  1.00  0.00           O  
HETATM    5  C3  UNL     1      -8.209   0.408  -0.399  1.00  0.00           C  
HETATM    6  O3  UNL     1      -6.836   0.650  -0.292  1.00  0.00           O  
HETATM    7  C4  UNL     1      -6.162  -0.485   0.171  1.00  0.00           C  
HETATM    8  C5  UNL     1      -5.490  -0.157   1.458  1.00  0.00           C  
HETATM    9  C6  UNL     1      -5.466  -1.379   2.354  1.00  0.00           C  
HETATM   10  O4  UNL     1      -5.092  -1.007   3.666  1.00  0.00           O  
HETATM   11  O5  UNL     1      -4.277   0.470   1.383  1.00  0.00           O  
HETATM   12  C7  UNL     1      -3.376  -0.038   0.498  1.00  0.00           C  
HETATM   13  O6  UNL     1      -2.262   0.761   0.382  1.00  0.00           O  
HETATM   14  C8  UNL     1      -1.075  -0.007   0.360  1.00  0.00           C  
HETATM   15  C9  UNL     1      -0.213   0.397   1.490  1.00  0.00           C  
HETATM   16  C10 UNL     1      -0.572  -0.485   2.703  1.00  0.00           C  
HETATM   17  O7  UNL     1      -1.899  -0.421   3.036  1.00  0.00           O  
HETATM   18  O8  UNL     1       1.150   0.212   1.327  1.00  0.00           O  
HETATM   19  C11 UNL     1       1.645   0.216   0.074  1.00  0.00           C  
HETATM   20  O9  UNL     1       2.991   0.485   0.046  1.00  0.00           O  
HETATM   21  C12 UNL     1       3.775  -0.462  -0.528  1.00  0.00           C  
HETATM   22  C13 UNL     1       4.891  -0.854   0.418  1.00  0.00           C  
HETATM   23  C14 UNL     1       4.487  -2.014   1.306  1.00  0.00           C  
HETATM   24  O10 UNL     1       4.187  -3.149   0.597  1.00  0.00           O  
HETATM   25  O11 UNL     1       6.038  -1.228  -0.328  1.00  0.00           O  
HETATM   26  C15 UNL     1       6.705  -0.101  -0.775  1.00  0.00           C  
HETATM   27  O12 UNL     1       7.734   0.310  -0.012  1.00  0.00           O  
HETATM   28  C16 UNL     1       9.001   0.374  -0.586  1.00  0.00           C  
HETATM   29  C17 UNL     1       9.864  -0.573   0.171  1.00  0.00           C  
HETATM   30  C18 UNL     1      10.044  -1.921  -0.523  1.00  0.00           C  
HETATM   31  O13 UNL     1       8.794  -2.375  -0.902  1.00  0.00           O  
HETATM   32  O14 UNL     1      11.100  -0.087   0.584  1.00  0.00           O  
HETATM   33  C19 UNL     1      10.839   1.040   1.369  1.00  0.00           C  
HETATM   34  O15 UNL     1       9.824   0.853   2.286  1.00  0.00           O  
HETATM   35  C20 UNL     1      10.536   2.150   0.391  1.00  0.00           C  
HETATM   36  O16 UNL     1      10.132   3.261   1.116  1.00  0.00           O  
HETATM   37  C21 UNL     1       9.521   1.779  -0.622  1.00  0.00           C  
HETATM   38  O17 UNL     1      10.077   2.027  -1.877  1.00  0.00           O  
HETATM   39  C22 UNL     1       5.701   0.957  -1.190  1.00  0.00           C  
HETATM   40  O18 UNL     1       5.354   1.855  -0.233  1.00  0.00           O  
HETATM   41  C23 UNL     1       4.464   0.220  -1.723  1.00  0.00           C  
HETATM   42  O19 UNL     1       4.879  -0.767  -2.607  1.00  0.00           O  
HETATM   43  C24 UNL     1       0.795   1.077  -0.824  1.00  0.00           C  
HETATM   44  O20 UNL     1       0.397   2.254  -0.195  1.00  0.00           O  
HETATM   45  C25 UNL     1      -0.493   0.257  -1.018  1.00  0.00           C  
HETATM   46  O21 UNL     1      -0.093  -0.973  -1.536  1.00  0.00           O  
HETATM   47  C26 UNL     1      -4.009  -0.030  -0.926  1.00  0.00           C  
HETATM   48  O22 UNL     1      -4.414   1.258  -1.262  1.00  0.00           O  
HETATM   49  C27 UNL     1      -5.227  -0.909  -0.910  1.00  0.00           C  
HETATM   50  O23 UNL     1      -4.841  -2.238  -0.815  1.00  0.00           O  
HETATM   51  C28 UNL     1      -8.521   0.491  -1.881  1.00  0.00           C  
HETATM   52  O24 UNL     1      -7.784   1.515  -2.477  1.00  0.00           O  
HETATM   53  C29 UNL     1     -10.003   0.618  -2.134  1.00  0.00           C  
HETATM   54  O25 UNL     1     -10.632  -0.633  -2.120  1.00  0.00           O  
HETATM   55  C30 UNL     1     -10.660   1.602  -1.199  1.00  0.00           C  
HETATM   56  O26 UNL     1     -10.220   2.875  -1.554  1.00  0.00           O  
HETATM   57  H1  UNL     1     -11.339  -0.572   2.546  1.00  0.00           H  
HETATM   58  H2  UNL     1     -10.494  -0.843   0.233  1.00  0.00           H  
HETATM   59  H3  UNL     1     -11.956   0.105   0.662  1.00  0.00           H  
HETATM   60  H4  UNL     1     -10.642   2.169   0.841  1.00  0.00           H  
HETATM   61  H5  UNL     1      -8.381  -0.636  -0.079  1.00  0.00           H  
HETATM   62  H6  UNL     1      -6.887  -1.318   0.362  1.00  0.00           H  
HETATM   63  H7  UNL     1      -6.177   0.569   1.994  1.00  0.00           H  
HETATM   64  H8  UNL     1      -6.487  -1.793   2.469  1.00  0.00           H  
HETATM   65  H9  UNL     1      -4.787  -2.168   1.997  1.00  0.00           H  
HETATM   66  H10 UNL     1      -5.842  -0.411   3.980  1.00  0.00           H  
HETATM   67  H11 UNL     1      -3.130  -1.123   0.637  1.00  0.00           H  
HETATM   68  H12 UNL     1      -1.359  -1.079   0.453  1.00  0.00           H  
HETATM   69  H13 UNL     1      -0.411   1.446   1.849  1.00  0.00           H  
HETATM   70  H14 UNL     1       0.046  -0.240   3.575  1.00  0.00           H  
HETATM   71  H15 UNL     1      -0.329  -1.554   2.449  1.00  0.00           H  
HETATM   72  H16 UNL     1      -2.184   0.527   3.164  1.00  0.00           H  
HETATM   73  H17 UNL     1       1.545  -0.825  -0.367  1.00  0.00           H  
HETATM   74  H18 UNL     1       3.259  -1.336  -0.935  1.00  0.00           H  
HETATM   75  H19 UNL     1       5.222  -0.037   1.084  1.00  0.00           H  
HETATM   76  H20 UNL     1       5.268  -2.208   2.068  1.00  0.00           H  
HETATM   77  H21 UNL     1       3.574  -1.732   1.900  1.00  0.00           H  
HETATM   78  H22 UNL     1       3.337  -3.535   0.860  1.00  0.00           H  
HETATM   79  H23 UNL     1       7.154  -0.398  -1.777  1.00  0.00           H  
HETATM   80  H24 UNL     1       8.972   0.019  -1.652  1.00  0.00           H  
HETATM   81  H25 UNL     1       9.334  -0.840   1.133  1.00  0.00           H  
HETATM   82  H26 UNL     1      10.755  -1.861  -1.373  1.00  0.00           H  
HETATM   83  H27 UNL     1      10.409  -2.624   0.262  1.00  0.00           H  
HETATM   84  H28 UNL     1       8.380  -2.971  -0.226  1.00  0.00           H  
HETATM   85  H29 UNL     1      11.772   1.294   1.899  1.00  0.00           H  
HETATM   86  H30 UNL     1      10.123   0.303   3.051  1.00  0.00           H  
HETATM   87  H31 UNL     1      11.538   2.422  -0.058  1.00  0.00           H  
HETATM   88  H32 UNL     1      10.730   3.427   1.899  1.00  0.00           H  
HETATM   89  H33 UNL     1       8.635   2.485  -0.481  1.00  0.00           H  
HETATM   90  H34 UNL     1       9.858   2.985  -2.102  1.00  0.00           H  
HETATM   91  H35 UNL     1       6.058   1.540  -2.088  1.00  0.00           H  
HETATM   92  H36 UNL     1       4.663   2.453  -0.608  1.00  0.00           H  
HETATM   93  H37 UNL     1       3.756   0.869  -2.227  1.00  0.00           H  
HETATM   94  H38 UNL     1       4.544  -1.659  -2.375  1.00  0.00           H  
HETATM   95  H39 UNL     1       1.212   1.210  -1.823  1.00  0.00           H  
HETATM   96  H40 UNL     1       0.050   2.920  -0.823  1.00  0.00           H  
HETATM   97  H41 UNL     1      -1.165   0.785  -1.697  1.00  0.00           H  
HETATM   98  H42 UNL     1      -0.280  -1.728  -0.906  1.00  0.00           H  
HETATM   99  H43 UNL     1      -3.231  -0.432  -1.597  1.00  0.00           H  
HETATM  100  H44 UNL     1      -3.784   1.704  -1.884  1.00  0.00           H  
HETATM  101  H45 UNL     1      -5.748  -0.772  -1.878  1.00  0.00           H  
HETATM  102  H46 UNL     1      -4.038  -2.448  -1.320  1.00  0.00           H  
HETATM  103  H47 UNL     1      -8.184  -0.458  -2.345  1.00  0.00           H  
HETATM  104  H48 UNL     1      -7.347   2.072  -1.782  1.00  0.00           H  
HETATM  105  H49 UNL     1     -10.129   1.013  -3.169  1.00  0.00           H  
HETATM  106  H50 UNL     1     -10.087  -1.198  -2.741  1.00  0.00           H  
HETATM  107  H51 UNL     1     -11.756   1.493  -1.337  1.00  0.00           H  
HETATM  108  H52 UNL     1     -10.605   3.488  -0.866  1.00  0.00           H  
CONECT    1    2   57
CONECT    2    3   58   59
CONECT    3    4   55   60
CONECT    4    5
CONECT    5    6   51   61
CONECT    6    7
CONECT    7    8   49   62
CONECT    8    9   11   63
CONECT    9   10   64   65
CONECT   10   66
CONECT   11   12
CONECT   12   13   47   67
CONECT   13   14
CONECT   14   15   45   68
CONECT   15   16   18   69
CONECT   16   17   70   71
CONECT   17   72
CONECT   18   19
CONECT   19   20   43   73
CONECT   20   21
CONECT   21   22   41   74
CONECT   22   23   25   75
CONECT   23   24   76   77
CONECT   24   78
CONECT   25   26
CONECT   26   27   39   79
CONECT   27   28
CONECT   28   29   37   80
CONECT   29   30   32   81
CONECT   30   31   82   83
CONECT   31   84
CONECT   32   33
CONECT   33   34   35   85
CONECT   34   86
CONECT   35   36   37   87
CONECT   36   88
CONECT   37   38   89
CONECT   38   90
CONECT   39   40   41   91
CONECT   40   92
CONECT   41   42   93
CONECT   42   94
CONECT   43   44   45   95
CONECT   44   96
CONECT   45   46   97
CONECT   46   98
CONECT   47   48   49   99
CONECT   48  100
CONECT   49   50  101
CONECT   50  102
CONECT   51   52   53  103
CONECT   52  104
CONECT   53   54   55  105
CONECT   54  106
CONECT   55   56  107
CONECT   56  108
END

HMDB0012254
     RDKit          3D
Maltopentaose
108112  0  0  0  0  0  0  0  0999 V2000
  -10.5734   -0.0978    2.1120 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8515    0.0554    0.7566 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2377    1.3258    0.2058 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.8710    1.3571    0.3361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2093    0.4083   -0.3993 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8358    0.6495   -0.2925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1618   -0.4848    0.1709 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4901   -0.1566    1.4577 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4663   -1.3787    2.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0924   -1.0073    3.6660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2766    0.4697    1.3833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3760   -0.0377    0.4981 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2617    0.7614    0.3819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0745   -0.0066    0.3605 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2135    0.3972    1.4898 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5724   -0.4853    2.7029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8991   -0.4206    3.0356 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1498    0.2118    1.3269 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6447    0.2157    0.0738 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9908    0.4848    0.0462 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7747   -0.4625   -0.5285 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8910   -0.8538    0.4181 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4868   -2.0139    1.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1865   -3.1490    0.5968 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0379   -1.2279   -0.3275 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7047   -0.1007   -0.7745 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7337    0.3097   -0.0119 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0008    0.3739   -0.5864 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8641   -0.5726    0.1711 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0442   -1.9205   -0.5226 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7940   -2.3752   -0.9018 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0999   -0.0868    0.5837 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8394    1.0403    1.3691 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8242    0.8527    2.2860 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5365    2.1497    0.3908 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1321    3.2605    1.1163 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5206    1.7788   -0.6219 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0769    2.0267   -1.8769 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7013    0.9568   -1.1903 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3542    1.8548   -0.2329 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4639    0.2202   -1.7228 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8794   -0.7674   -2.6066 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7953    1.0769   -0.8244 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3970    2.2537   -0.1950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4929    0.2565   -1.0184 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0928   -0.9730   -1.5357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0087   -0.0296   -0.9263 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4145    1.2585   -1.2620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2271   -0.9094   -0.9099 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8406   -2.2378   -0.8145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5212    0.4905   -1.8808 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7844    1.5147   -2.4768 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0033    0.6177   -2.1344 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.6315   -0.6334   -2.1200 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6601    1.6024   -1.1991 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.2204    2.8751   -1.5544 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3387   -0.5718    2.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4941   -0.8430    0.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9559    0.1052    0.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6420    2.1688    0.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3814   -0.6359   -0.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8866   -1.3178    0.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1769    0.5689    1.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4873   -1.7932    2.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7871   -2.1676    1.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8421   -0.4108    3.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1301   -1.1225    0.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3588   -1.0790    0.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4108    1.4459    1.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0460   -0.2397    3.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3288   -1.5540    2.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1841    0.5275    3.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5454   -0.8245   -0.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2591   -1.3365   -0.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2217   -0.0367    1.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2682   -2.2077    2.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5738   -1.7322    1.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3370   -3.5352    0.8603 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1535   -0.3976   -1.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9725    0.0186   -1.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3336   -0.8398    1.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7553   -1.8612   -1.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4087   -2.6243    0.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3799   -2.9706   -0.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7719    1.2941    1.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1231    0.3030    3.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5378    2.4219   -0.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7295    3.4273    1.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6349    2.4850   -0.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8582    2.9854   -2.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0582    1.5403   -2.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6634    2.4531   -0.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7558    0.8689   -2.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5442   -1.6586   -2.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2117    1.2102   -1.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0501    2.9198   -0.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1652    0.7845   -1.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2796   -1.7282   -0.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2307   -0.4317   -1.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7840    1.7043   -1.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7485   -0.7718   -1.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0379   -2.4482   -1.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1836   -0.4584   -2.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3469    2.0716   -1.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1287    1.0129   -3.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0870   -1.1982   -2.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7558    1.4935   -1.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6046    3.4877   -0.8662 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
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 35 37  1  0
 37 38  1  0
 26 39  1  0
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 41 42  1  0
 19 43  1  0
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  5 51  1  0
 51 52  1  0
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 55 56  1  0
 55  3  1  0
 49  7  1  0
 45 14  1  0
 41 21  1  0
 37 28  1  0
  1 57  1  0
  2 58  1  0
  2 59  1  0
  3 60  1  1
  5 61  1  1
  7 62  1  1
  8 63  1  1
  9 64  1  0
  9 65  1  0
 10 66  1  0
 12 67  1  1
 14 68  1  1
 15 69  1  1
 16 70  1  0
 16 71  1  0
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 19 73  1  6
 21 74  1  6
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 23 76  1  0
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 56108  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
alpha-D-GLCP-(1->4)-alpha-D-GLCP-(1->4)-alpha-D-GLCP-(1->4)-alpha-D-GLCP-(1->4)-alpha-D-GLCP	ChEBI
a-D-GLCP-(1->4)-a-D-GLCP-(1->4)-a-D-GLCP-(1->4)-a-D-GLCP-(1->4)-a-D-GLCP	Generator
Α-D-GLCP-(1->4)-α-D-GLCP-(1->4)-α-D-GLCP-(1->4)-α-D-GLCP-(1->4)-α-D-GLCP	Generator
Maltopentaose, beta (D)-isomer	HMDB
Cellopentaose	HMDB
a-Maltopentaose	HMDB
Α-maltopentaose	HMDB
Maltopentaose	MeSH

Chemical Formula

C₃₀H₅₂O₂₆

Average Molecular Weight

828.7183

Monoisotopic Molecular Weight

828.274681836

IUPAC Name

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

Traditional Name

α-maltopentaose

CAS Registry Number

34620-76-3

SMILES

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

InChI Identifier

InChI=1S/C30H52O26/c31-1-6-11(36)12(37)18(43)27(49-6)54-23-8(3-33)51-29(20(45)14(23)39)56-25-10(5-35)52-30(21(46)16(25)41)55-24-9(4-34)50-28(19(44)15(24)40)53-22-7(2-32)48-26(47)17(42)13(22)38/h6-47H,1-5H2/t6-,7-,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26+,27-,28-,29-,30-/m1/s1

InChI Key

FTNIPWXXIGNQQF-DWTFCAFKSA-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

maltopentaose pentasaccharide (CHEBI:61952 )

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	1253.20 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	1000000 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	-9.480 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M-H]-	Baker	254.896	30932474
[M-H]-	Not Available	254.896	http://allccs.zhulab.cn/database/detail?ID=AllCCS00001826

Predicted Molecular Properties

Property	Value	Source
Water Solubility	228 g/L	ALOGPS
logP	-2.6	ALOGPS
logP	-10	ChemAxon
logS	-0.56	ALOGPS
pKa (Strongest Acidic)	11.17	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	26	ChemAxon
Hydrogen Donor Count	17	ChemAxon
Polar Surface Area	426.98 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	165.58 m³·mol⁻¹	ChemAxon
Polarizability	77.13 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	253.667	30932474
DeepCCS	[M-H]-	251.944	30932474
DeepCCS	[M-2H]-	285.975	30932474
DeepCCS	[M+Na]+	259.832	30932474
AllCCS	[M+H]+	257.4	32859911
AllCCS	[M+H-H2O]+	257.7	32859911
AllCCS	[M+NH4]+	257.0	32859911
AllCCS	[M+Na]+	256.9	32859911
AllCCS	[M-H]-	244.8	32859911
AllCCS	[M+Na-2H]-	247.7	32859911
AllCCS	[M+HCOO]-	251.0	32859911

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Maltopentaose 10V, Positive-QTOF	splash10-03ds-0504537090-a76fdcbb2ef28037da68	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Maltopentaose 20V, Positive-QTOF	splash10-06sd-0709847020-486993eef955ed99bb8d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Maltopentaose 40V, Positive-QTOF	splash10-03em-0906212110-b533de3a680f8e86dff6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Maltopentaose 10V, Negative-QTOF	splash10-0a6r-0211213390-72bcecedb20ba1f342b0	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Maltopentaose 20V, Negative-QTOF	splash10-0a4i-2624334390-c55b7014a00dee02a739	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Maltopentaose 40V, Negative-QTOF	splash10-002f-2938131110-40dae86fea97c883e3de	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Maltopentaose 10V, Positive-QTOF	splash10-01t9-0200001090-3475aaa6fc2847b0a440	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Maltopentaose 20V, Positive-QTOF	splash10-03fs-1604314790-582db316769a3a0f8a3c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Maltopentaose 40V, Positive-QTOF	splash10-0092-9400010200-c12b11c33ecdedf6a51e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Maltopentaose 10V, Negative-QTOF	splash10-00or-1000000980-1f04e04e328de4044718	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Maltopentaose 20V, Negative-QTOF	splash10-0a6r-8112113960-a14e8ae3a4d45a448b20	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Maltopentaose 40V, Negative-QTOF	splash10-0ar0-8934074500-d4c827dba5c61df51cbc	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB001192

KNApSAcK ID

Not Available

Chemspider ID

18509779

KEGG Compound ID

Not Available

BioCyc ID

MALTOPENTAOSE

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13489094

PDB ID

Not Available

ChEBI ID

61952

Food Biomarker Ontology

Not Available

VMH ID

MALTPT

MarkerDB ID

Not Available

Good Scents ID

rw1680111

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Maltopentaose (HMDB0012254)

MOL for HMDB0012254 (Maltopentaose)

3D MOL for HMDB0012254 (Maltopentaose)

3D SDF for HMDB0012254 (Maltopentaose)

3D-SDF for HMDB0012254 (Maltopentaose)

PDB for HMDB0012254 (Maltopentaose)

3D PDB for HMDB0012254 (Maltopentaose)

SMILES for HMDB0012254 (Maltopentaose)

INCHI for HMDB0012254 (Maltopentaose)

Structure for HMDB0012254 (Maltopentaose)

3D Structure for HMDB0012254 (Maltopentaose)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra

NMR Spectra