NP-MRD: Showing NP-Card for alpha-Heptasaccharide (NP0087577)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-05-11 16:53:30 UTC

Updated at

2022-05-11 16:53:30 UTC

NP-MRD ID

NP0087577

Secondary Accession Numbers

None

Natural Product Identification

Common Name

alpha-Heptasaccharide

Description

Alpha-Heptasaccharide 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. Alpha-Heptasaccharide might be the result of an intestinal metabolic modification. Alpha-Heptasaccharide is an extremely weak basic (essentially neutral) compound (based on its pKa). Alpha-Heptasaccharide is a larger A-active oligosaccharide and its amount in milk is much less as compared to the amount present in feces. alpha-Heptasaccharide was first documented in 1984 (PMID: 6513935). It has also been found in human urine (PMID:6513935 , 1865282 ) (PMID: 1865282).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 06301311532D          

 82 87  0  0  0  0            999 V2000
   -2.3517   -2.2284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3517   -3.0535    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6371   -3.4660    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9227   -3.0535    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9227   -2.2284    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6371   -1.8159    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0637   -3.4645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7783   -3.0520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4903   -3.4631    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7783   -2.2270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2023   -3.0520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4928   -1.8145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4928   -0.9895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0639   -1.8144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2023   -2.2298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4903   -4.2853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6371   -4.2911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6370   -0.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7536   -1.4385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0622   -3.4053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3515   -0.5783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6969   -3.0500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4115   -3.4625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1260   -3.0500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1260   -2.2249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4115   -1.8124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6969   -2.2249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8380   -3.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4275   -0.9058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8380   -1.8138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8380   -4.2833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7866   -1.8038    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1992   -2.5182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0242   -2.5182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4368   -1.8038    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0242   -1.0892    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1992   -1.0892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6135   -0.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2618   -1.8039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4354   -3.2303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7880   -3.2303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1420   -0.2870    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8565   -0.6995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5711   -0.2870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5711    0.5381    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8565    0.9506    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1420    0.5381    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2831   -0.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2831    0.9492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8565    1.7756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9952   -0.2870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3451    0.7516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5709    2.1881    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2854    1.7756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9999    2.1881    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9999    3.0131    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2854    3.4256    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5709    3.0131    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7144    1.7756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7143    3.4256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2853    4.2506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4288    2.1882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9326    1.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3451    2.1805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9326    2.8950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1076    2.8950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3049    2.1805    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1076    1.4661    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3049    0.7516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1299    2.1805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5055    3.4470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3451    3.6095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9143   -3.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3254   -2.3399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8564    3.4256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5709    4.6631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8564    4.2506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1419    4.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0176   -1.8124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6970   -0.5749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0175   -0.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7320   -0.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  6  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 10 14  1  1  0  0  0
 11 15  1  6  0  0  0
  9 16  1  6  0  0  0
  3 17  1  1  0  0  0
  6 18  1  6  0  0  0
  5 19  1  6  0  0  0
  4 20  1  6  0  0  0
 18 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
 22 20  1  1  0  0  0
 24 28  1  1  0  0  0
 26 29  1  1  0  0  0
 25 30  1  6  0  0  0
 28 31  1  0  0  0  0
 32 30  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 32  1  0  0  0  0
 36 38  1  1  0  0  0
 35 39  1  1  0  0  0
 34 40  1  1  0  0  0
 33 41  1  6  0  0  0
 42 29  1  1  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 42  1  0  0  0  0
 44 48  1  1  0  0  0
 45 49  1  1  0  0  0
 46 50  1  1  0  0  0
 48 51  1  0  0  0  0
 47 52  1  6  0  0  0
 53 50  1  6  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 53  1  0  0  0  0
 55 59  1  1  0  0  0
 56 60  1  1  0  0  0
 57 61  1  1  0  0  0
 59 62  1  0  0  0  0
 52 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 63  1  0  0  0  0
 68 69  1  1  0  0  0
 67 70  1  6  0  0  0
 66 71  1  6  0  0  0
 65 72  1  6  0  0  0
 11 73  1  0  0  0  0
 58 75  1  6  0  0  0
 27 79  1  6  0  0  0
 73 74  2  0  0  0  0
 75 77  1  0  0  0  0
 76 77  2  0  0  0  0
 77 78  1  0  0  0  0
 79 81  1  0  0  0  0
 80 81  2  0  0  0  0
 81 82  1  0  0  0  0
M  STY  3   1 SUP   2 SUP   3 SUP
M  SAL   1  2  73  74
M  SBL   1  1  78
M  SMT   1 ^CHO
M  SAP   1  1  73  11  1
M  SCL   1 CXN
M  SDS EXP  1   1
M  SAL   2  4  75  76  77  78
M  SBL   2  1  79
M  SMT   2 ^NHAc
M  SAP   2  1  75  58  1
M  SCL   2 CXN
M  SDS EXP  1   2
M  SAL   3  4  79  80  81  82
M  SBL   3  1  80
M  SMT   3 ^NHAc
M  SAP   3  1  79  27  1
M  SCL   3 CXN
M  SDS EXP  1   3
M  END

     RDKit          3D

160165  0  0  0  0  0  0  0  0999 V2000
    2.4808    0.0426    1.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2554   -0.0845    0.5258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2676    0.3202   -0.6631 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0427   -0.6436    1.0209 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1393   -0.7512    0.2088 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5493   -2.2078   -0.0461 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3964   -2.8551   -0.5273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0249   -3.9002    0.2729 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2703   -5.2538   -0.4129 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1796   -5.2509   -1.7065 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4625   -6.2707    0.4172 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0037   -7.6522   -0.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7046   -8.5945    0.6815 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8002   -6.1893    0.1928 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2884   -4.8599    0.1016 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6809   -4.7112   -1.1841 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0484   -4.6369   -1.3987 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3364   -3.5082   -2.3238 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7078   -3.2853   -2.4970 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7043   -2.1984   -1.9986 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3258   -2.3116   -1.8649 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -5.9224   -2.1247 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1870   -7.0329   -1.3387 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9927   -5.9426   -2.2856 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5448   -5.8076   -1.0128 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3957   -7.3485   -2.7225 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0535   -8.0830   -2.0272 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3959   -3.8847    0.7486 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3364   -4.2657    2.1181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4622   -2.1503   -1.0969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6406   -1.5359   -0.7951 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1772   -0.7081   -1.9722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4052   -1.5119   -3.0761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6434   -0.7159    0.4677 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1268   -1.5146    1.4807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3310   -1.1827    2.0035 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1422   -0.8817    3.3590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5148   -1.9803    3.9210 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9099   -1.7050    5.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4090   -3.1811    4.0269 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4651   -3.0119    4.8878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9266   -3.5429    2.6684 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0561   -4.3780    2.7520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3621   -2.2884    1.9672 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8184   -2.5451    0.6695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3261   -0.0572    0.7850 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3720    1.2374    0.2723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3293    2.2273    1.2417 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5371    2.9069    1.1821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5323    3.9747    0.3280 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9406    4.0690   -0.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9741    5.1465   -1.1553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5918    3.7390   -0.8248 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9753    2.7427   -1.6893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1683    3.6872   -0.3554 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3502    2.9044   -1.1828 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6622    3.6583   -1.7657 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8964    3.2752   -1.2678 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9449    4.0686   -1.6412 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9756    5.4148   -0.9566 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0663    6.1723   -1.3805 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9898    4.1925   -3.1417 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6816    5.4748   -3.5741 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9917    3.2323   -3.7920 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9798    3.3889   -5.1731 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6304    3.6537   -3.2718 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3474    2.7716   -3.8272 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3092    3.2597   -4.7382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3545    2.3752   -5.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3111    4.4590   -5.0627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1307    3.0797    1.0054 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0185    4.1312    1.9128 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1297    4.0790    2.6764 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9477    5.2016    2.5542 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2004    4.8752    3.0687 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0572    6.0727    3.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1306    3.9928    4.2866 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2116    4.3263    5.1061 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8732    4.1514    5.0791 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8518    5.4449    5.6061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2976    4.0257    4.1282 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9655    2.8384    4.3466 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8991    1.0813    1.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3904   -0.3658    2.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2723   -0.5823    0.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0673   -0.9726    2.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8739   -0.3509   -0.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9342   -2.6770    0.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7543   -3.9241    1.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3811   -5.4674   -0.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2250   -6.0402   -2.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1736   -6.2296    1.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0879   -7.7609    0.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1575   -7.7891   -1.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4178   -9.0010    0.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2279   -4.9009    0.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6778   -4.5943   -0.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9936   -3.7631   -3.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9810   -2.3684   -2.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1445   -1.7215   -1.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8548   -1.4569   -2.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8882   -2.5344   -2.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9964   -5.9899   -3.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8301   -7.0784   -0.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4097   -5.3027   -3.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2884   -5.1536   -1.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0803   -7.7015   -3.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8540   -2.8971    0.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8508   -3.6325    2.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4019   -2.3669   -0.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1343   -0.2336   -1.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4465    0.0856   -2.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0400   -1.0196   -3.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3943    0.0822    0.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8147   -0.2920    1.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6556   -2.2853    3.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0875   -0.9903    5.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7189   -1.4352    6.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4881   -2.6804    5.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7649   -4.0298    4.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4965   -2.1210    5.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1691   -4.1280    2.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6603   -4.1931    2.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2439   -1.9037    2.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4811   -1.8731    0.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2176   -0.0401    1.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2663    1.6690    2.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3612    4.9575    0.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1393    3.1015   -0.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6568    4.2311    0.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6609    5.7861   -0.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6653    4.7021   -1.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2695    3.0687   -2.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7615    4.7465   -0.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5147    4.7036   -1.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8804    3.5396   -1.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0834    5.2738    0.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0814    6.0262   -1.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8289    7.1470   -1.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9827    3.9272   -3.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7787    5.5793   -4.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2391    2.1861   -3.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8793    3.2949   -5.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4614    4.6714   -3.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    1.7754   -3.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9797    1.8769   -6.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2660    2.9392   -5.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6282    1.6150   -4.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1821    2.4526    1.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7657    3.2170    2.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7201    4.2681    2.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8241    6.9125    2.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9150    6.4974    4.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1428    5.7983    3.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2957    2.9066    4.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2907    3.5547    5.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8157    3.3743    5.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3127    5.4373    6.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0020    4.8999    4.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9550    3.0280    4.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
 39 38  1  0
 38 37  1  0
 37 36  1  0
 36 35  1  0
 35 34  1  0
 34 31  1  0
 31 32  1  0
 32 33  1  0
 31 30  1  0
 30  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 17 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 15 28  1  0
 28 29  1  0
  6  5  1  0
  5  4  1  0
  4  2  1  0
  2  1  1  0
  2  3  2  0
  5 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 50 53  1  0
 53 54  1  0
 53 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 59 62  1  0
 62 63  1  0
 62 64  1  0
 64 65  1  0
 64 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 68 70  2  0
 55 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
 75 76  1  0
 75 77  1  0
 77 78  1  0
 77 79  1  0
 79 80  1  0
 79 81  1  0
 81 82  1  0
 36 44  1  0
 44 45  1  0
 44 42  1  0
 42 43  1  0
 42 40  1  0
 40 41  1  0
 40 38  1  0
 46 34  1  0
 71 48  1  0
 81 73  1  0
 28  8  1  0
 66 57  1  0
 39117  1  0
 39118  1  0
 39119  1  0
 38116  1  6
 36115  1  6
 34114  1  6
 31110  1  1
 32111  1  0
 32112  1  0
 33113  1  0
  6 88  1  1
  8 89  1  1
  9 90  1  6
 10 91  1  0
 11 92  1  1
 12 93  1  0
 12 94  1  0
 13 95  1  0
 15 96  1  1
 17 97  1  1
 18 98  1  6
 19 99  1  0
 20100  1  0
 20101  1  0
 21102  1  0
 22103  1  6
 23104  1  0
 24105  1  6
 25106  1  0
 26107  1  0
 28108  1  1
 29109  1  0
  5 87  1  6
  4 86  1  0
  1 83  1  0
  1 84  1  0
  1 85  1  0
 46126  1  1
 48127  1  1
 50128  1  1
 51129  1  0
 51130  1  0
 52131  1  0
 53132  1  6
 54133  1  0
 55134  1  1
 57135  1  1
 59136  1  1
 60137  1  0
 60138  1  0
 61139  1  0
 62140  1  6
 63141  1  0
 64142  1  6
 65143  1  0
 66144  1  6
 67145  1  0
 69146  1  0
 69147  1  0
 69148  1  0
 71149  1  6
 73150  1  6
 75151  1  6
 76152  1  0
 76153  1  0
 76154  1  0
 77155  1  6
 78156  1  0
 79157  1  1
 80158  1  0
 81159  1  1
 82160  1  0
 44124  1  1
 45125  1  0
 42122  1  6
 43123  1  0
 40120  1  1
 41121  1  0
M  END


  Mrv0541 06301311532D          

 82 87  0  0  0  0            999 V2000
   -2.3517   -2.2284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3517   -3.0535    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6371   -3.4660    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9227   -3.0535    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9227   -2.2284    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6371   -1.8159    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0637   -3.4645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7783   -3.0520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4903   -3.4631    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7783   -2.2270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2023   -3.0520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4928   -1.8145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4928   -0.9895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0639   -1.8144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2023   -2.2298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4903   -4.2853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6371   -4.2911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6370   -0.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7536   -1.4385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0622   -3.4053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3515   -0.5783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6969   -3.0500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4115   -3.4625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1260   -3.0500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1260   -2.2249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4115   -1.8124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6969   -2.2249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8380   -3.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4275   -0.9058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8380   -1.8138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8380   -4.2833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7866   -1.8038    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1992   -2.5182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0242   -2.5182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4368   -1.8038    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0242   -1.0892    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1992   -1.0892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6135   -0.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2618   -1.8039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4354   -3.2303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7880   -3.2303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1420   -0.2870    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8565   -0.6995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5711   -0.2870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5711    0.5381    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8565    0.9506    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1420    0.5381    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2831   -0.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2831    0.9492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8565    1.7756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9952   -0.2870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3451    0.7516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5709    2.1881    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2854    1.7756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9999    2.1881    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9999    3.0131    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2854    3.4256    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5709    3.0131    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7144    1.7756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7143    3.4256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2853    4.2506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4288    2.1882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9326    1.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3451    2.1805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9326    2.8950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1076    2.8950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3049    2.1805    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1076    1.4661    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3049    0.7516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1299    2.1805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5055    3.4470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3451    3.6095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9143   -3.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3254   -2.3399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8564    3.4256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5709    4.6631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8564    4.2506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1419    4.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0176   -1.8124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6970   -0.5749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0175   -0.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7320   -0.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  6  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 10 14  1  1  0  0  0
 11 15  1  6  0  0  0
  9 16  1  6  0  0  0
  3 17  1  1  0  0  0
  6 18  1  6  0  0  0
  5 19  1  6  0  0  0
  4 20  1  6  0  0  0
 18 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
 22 20  1  1  0  0  0
 24 28  1  1  0  0  0
 26 29  1  1  0  0  0
 25 30  1  6  0  0  0
 28 31  1  0  0  0  0
 32 30  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 32  1  0  0  0  0
 36 38  1  1  0  0  0
 35 39  1  1  0  0  0
 34 40  1  1  0  0  0
 33 41  1  6  0  0  0
 42 29  1  1  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 42  1  0  0  0  0
 44 48  1  1  0  0  0
 45 49  1  1  0  0  0
 46 50  1  1  0  0  0
 48 51  1  0  0  0  0
 47 52  1  6  0  0  0
 53 50  1  6  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 53  1  0  0  0  0
 55 59  1  1  0  0  0
 56 60  1  1  0  0  0
 57 61  1  1  0  0  0
 59 62  1  0  0  0  0
 52 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 63  1  0  0  0  0
 68 69  1  1  0  0  0
 67 70  1  6  0  0  0
 66 71  1  6  0  0  0
 65 72  1  6  0  0  0
 11 73  1  0  0  0  0
 58 75  1  6  0  0  0
 27 79  1  6  0  0  0
 73 74  2  0  0  0  0
 75 77  1  0  0  0  0
 76 77  2  0  0  0  0
 77 78  1  0  0  0  0
 79 81  1  0  0  0  0
 80 81  2  0  0  0  0
 81 82  1  0  0  0  0
M  STY  3   1 SUP   2 SUP   3 SUP
M  SAL   1  2  73  74
M  SBL   1  1  78
M  SMT   1 ^CHO
M  SAP   1  1  73  11  1
M  SCL   1 CXN
M  SDS EXP  1   1
M  SAL   2  4  75  76  77  78
M  SBL   2  1  79
M  SMT   2 ^NHAc
M  SAP   2  1  75  58  1
M  SCL   2 CXN
M  SDS EXP  1   2
M  SAL   3  4  79  80  81  82
M  SBL   3  1  80
M  SMT   3 ^NHAc
M  SAP   3  1  79  27  1
M  SCL   3 CXN
M  SDS EXP  1   3
M  END
> <DATABASE_ID>
NP0087577

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)C=O)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H]2OC2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C46H78N2O34/c1-11-23(59)30(66)32(68)43(71-11)78-36-20(10-54)76-42(80-38-27(63)18(8-52)74-45(34(38)70)77-35(16(58)6-50)25(61)15(57)5-49)22(48-14(4)56)37(36)79-46-40(82-44-33(69)31(67)24(60)12(2)72-44)39(28(64)19(9-53)75-46)81-41-21(47-13(3)55)29(65)26(62)17(7-51)73-41/h5,11-12,15-46,50-54,57-70H,6-10H2,1-4H3,(H,47,55)(H,48,56)/t11-,12-,15-,16+,17+,18+,19+,20+,21+,22+,23+,24+,25+,26-,27-,28-,29+,30+,31+,32-,33-,34+,35+,36+,37+,38-,39-,40+,41+,42-,43-,44?,45-,46-/m0/s1

> <INCHI_KEY>
YJCAHLHWIAUVGH-UWRBOSPOSA-N

> <FORMULA>
C46H78N2O34

> <MOLECULAR_WEIGHT>
1203.1045

> <EXACT_MASS>
1202.443597654

> <JCHEM_ACCEPTOR_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
114.96267256668077

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
21

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxan-4-yl]oxy}-4-{[(2R,3R,4S,5S,6R)-4-{[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-{[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-6-(hydroxymethyl)-5-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]acetamide

> <ALOGPS_LOGP>
-1.78

> <JCHEM_LOGP>
-12.675624890999998

> <ALOGPS_LOGS>
-0.90

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.641425696685669

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.303754330528035

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6887572997661087

> <JCHEM_POLAR_SURFACE_AREA>
570.4000000000002

> <JCHEM_REFRACTIVITY>
250.94060000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.53e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxan-4-yl]oxy}-4-{[(2R,3R,4S,5S,6R)-4-{[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-{[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-6-(hydroxymethyl)-5-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]acetamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 30-JUN-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JUN-13         0                                  
HETATM    1  O   UNK     0      -4.390  -4.160   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -4.390  -5.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.056  -6.470   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.722  -5.700   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.722  -4.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.056  -3.390   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -5.719  -6.467   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -7.053  -5.697   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.382  -6.464   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -7.053  -4.157   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -9.711  -5.697   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -8.387  -3.387   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -8.387  -1.847   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -5.719  -3.387   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -9.711  -4.162   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -8.382  -7.999   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -3.056  -8.010   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -3.056  -1.850   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.407  -2.685   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -0.116  -6.357   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -4.389  -1.079   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.301  -5.693   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.635  -6.463   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.969  -5.693   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.969  -4.153   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.635  -3.383   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.301  -4.153   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.298  -6.461   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.665  -1.691   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       5.298  -3.386   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       5.298  -7.995   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       7.068  -3.367   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.839  -4.701   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.379  -4.701   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.149  -3.367   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.379  -2.033   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       7.839  -2.033   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      10.479  -0.810   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      11.689  -3.367   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      10.146  -6.030   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       7.071  -6.030   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       3.998  -0.536   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       5.332  -1.306   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       6.666  -0.536   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.666   1.004   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.332   1.774   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       3.998   1.004   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       7.995  -1.303   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       7.995   1.772   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       5.332   3.314   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       9.324  -0.536   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       2.511   1.403   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       6.666   4.084   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       7.999   3.314   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       9.333   4.084   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       9.333   5.624   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       7.999   6.394   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       6.666   5.624   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      10.667   3.314   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      10.667   6.394   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       7.999   7.934   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      12.000   4.085   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0       1.741   2.737   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0       2.511   4.070   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0       1.741   5.404   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       0.201   5.404   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      -0.569   4.070   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       0.201   2.737   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0      -0.569   1.403   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      -2.109   4.070   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      -0.944   6.434   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0       2.511   6.738   0.000  0.00  0.00           C+0
HETATM   73  C   ^CHO     1     -11.040  -5.697   0.000  0.00  0.00           C+0
HETATM   74  O   ^CHO     1     -11.807  -4.368   0.000  0.00  0.00           O+0
HETATM   75  N   ^NHAc     2       5.332   6.394   0.000  0.00  0.00           N+0
HETATM   76  O   ^NHAc     2       6.666   8.704   0.000  0.00  0.00           O+0
HETATM   77  C   ^NHAc     2       5.332   7.934   0.000  0.00  0.00           C+0
HETATM   78  C   ^NHAc     2       3.998   8.704   0.000  0.00  0.00           C+0
HETATM   79  N   ^NHAc     3      -0.033  -3.383   0.000  0.00  0.00           N+0
HETATM   80  O   ^NHAc     3       1.301  -1.073   0.000  0.00  0.00           O+0
HETATM   81  C   ^NHAc     3      -0.033  -1.843   0.000  0.00  0.00           C+0
HETATM   82  C   ^NHAc     3      -1.366  -1.073   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3    7                                                  
CONECT    3    2    4   17                                                  
CONECT    4    3    5   20                                                  
CONECT    5    4    6   19                                                  
CONECT    6    5    1   18                                                  
CONECT    7    2    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8   11   16                                                  
CONECT   10    8   12   14                                                  
CONECT   11    9   15   73                                                  
CONECT   12   10   13                                                       
CONECT   13   12                                                            
CONECT   14   10                                                            
CONECT   15   11                                                            
CONECT   16    9                                                            
CONECT   17    3                                                            
CONECT   18    6   21                                                       
CONECT   19    5                                                            
CONECT   20    4   22                                                       
CONECT   21   18                                                            
CONECT   22   23   27   20                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   28                                                  
CONECT   25   24   26   30                                                  
CONECT   26   25   27   29                                                  
CONECT   27   26   22   79                                                  
CONECT   28   24   31                                                       
CONECT   29   26   42                                                       
CONECT   30   25   32                                                       
CONECT   31   28                                                            
CONECT   32   30   33   37                                                  
CONECT   33   32   34   41                                                  
CONECT   34   33   35   40                                                  
CONECT   35   34   36   39                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36   32                                                       
CONECT   38   36                                                            
CONECT   39   35                                                            
CONECT   40   34                                                            
CONECT   41   33                                                            
CONECT   42   29   43   47                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   48                                                  
CONECT   45   44   46   49                                                  
CONECT   46   45   47   50                                                  
CONECT   47   46   42   52                                                  
CONECT   48   44   51                                                       
CONECT   49   45                                                            
CONECT   50   46   53                                                       
CONECT   51   48                                                            
CONECT   52   47   63                                                       
CONECT   53   50   54   58                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56   59                                                  
CONECT   56   55   57   60                                                  
CONECT   57   56   58   61                                                  
CONECT   58   57   53   75                                                  
CONECT   59   55   62                                                       
CONECT   60   56                                                            
CONECT   61   57                                                            
CONECT   62   59                                                            
CONECT   63   52   64   68                                                  
CONECT   64   63   65                                                       
CONECT   65   64   66   72                                                  
CONECT   66   65   67   71                                                  
CONECT   67   66   68   70                                                  
CONECT   68   67   63   69                                                  
CONECT   69   68                                                            
CONECT   70   67                                                            
CONECT   71   66                                                            
CONECT   72   65                                                            
CONECT   73   11   74                                                       
CONECT   74   73                                                            
CONECT   75   58   77                                                       
CONECT   76   77                                                            
CONECT   77   75   76   78                                                  
CONECT   78   77                                                            
CONECT   79   27   81                                                       
CONECT   80   81                                                            
CONECT   81   79   80   82                                                  
CONECT   82   81                                                            
MASTER        0    0    0    0    0    0    0    0   82    0  174    0
END

View in JSmol

Synonyms

Value	Source
a-Heptasaccharide	Generator
Α-heptasaccharide	Generator
O-2-(Acetylamino)-2-deoxy-alpha-D-galactopyranosyl-(1->3)-O-[6-deoxy-alpha-L-galactopyranosyl-(1->2)]-O-beta-D-galactopyranosyl-(1->3)-O-[6-deoxy-alpha-L-galactopyranosyl-(1->4)]-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-O-beta-D-galactopyranosyl-(1->4)- D-glucose	HMDB
O-2-(Acetylamino)-2-deoxy-alpha-delta-galactopyranosyl-(1->3)-O-[6-deoxy-alpha-L-galactopyranosyl-(1->2)]-O-beta-delta-galactopyranosyl-(1->3)-O-[6-deoxy-alpha-L-galactopyranosyl-(1->4)]-O-2-(acetylamino)-2-deoxy-beta-delta-glucopyranosyl-(1->3)-O-beta-delta-galactopyranosyl-(1->4)- D-glucose	HMDB
N-[(2R,3R,4R,5R,6R)-2-{[(2R,3R,4S,5S,6R)-2-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxan-4-yl]oxy}-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-5-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-4-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-{[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-4-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidate	HMDB

Chemical Formula

C₄₆H₇₈N₂O₃₄

Average Mass

1203.1045 Da

Monoisotopic Mass

1202.44360 Da

IUPAC Name

N-[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxan-4-yl]oxy}-4-{[(2R,3R,4S,5S,6R)-4-{[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-{[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-6-(hydroxymethyl)-5-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]acetamide

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)C=O)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H]2OC2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C46H78N2O34/c1-11-23(59)30(66)32(68)43(71-11)78-36-20(10-54)76-42(80-38-27(63)18(8-52)74-45(34(38)70)77-35(16(58)6-50)25(61)15(57)5-49)22(48-14(4)56)37(36)79-46-40(82-44-33(69)31(67)24(60)12(2)72-44)39(28(64)19(9-53)75-46)81-41-21(47-13(3)55)29(65)26(62)17(7-51)73-41/h5,11-12,15-46,50-54,57-70H,6-10H2,1-4H3,(H,47,55)(H,48,56)/t11-,12-,15-,16+,17+,18+,19+,20+,21+,22+,23+,24+,25+,26-,27-,28-,29+,30+,31+,32-,33-,34+,35+,36+,37+,38-,39-,40+,41+,42-,43-,44?,45-,46-/m0/s1

InChI Key

YJCAHLHWIAUVGH-UWRBOSPOSA-N

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

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

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
Fatty acyl glycoside
N-acyl-alpha-hexosamine
Alkyl glycoside
Glycosyl compound
O-glycosyl compound
Beta-hydroxy aldehyde
Fatty acyl
Oxane
Acetamide
Alpha-hydroxyaldehyde
Carboxamide group
Secondary carboxylic acid amide
Secondary alcohol
Acetal
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Polyol
Hydrocarbon derivative
Alcohol
Organic oxide
Carbonyl group
Organopnictogen compound
Aldehyde
Primary alcohol
Organic nitrogen compound
Organonitrogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-1.8	ALOGPS
logP	-13	ChemAxon
logS	-0.9	ALOGPS
pKa (Strongest Acidic)	11.3	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	34	ChemAxon
Hydrogen Donor Count	21	ChemAxon
Polar Surface Area	570.4 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	250.94 m³·mol⁻¹	ChemAxon
Polarizability	114.96 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0006611

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB024003

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131750430

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Sabharwal H, Nilsson B, Chester MA, Sjoblad S, Lundblad A: Blood group specific oligosaccharides from faeces of a blood group A breast-fed infant. Mol Immunol. 1984 Nov;21(11):1105-12. doi: 10.1016/0161-5890(84)90121-4. [PubMed:6513935 ]
Sabharwal H, Sjoblad S, Lundblad A: Affinity chromatographic identification and quantitation of blood group A-active oligosaccharides in human milk and feces of breast-fed infants. J Pediatr Gastroenterol Nutr. 1991 May;12(4):474-9. doi: 10.1097/00005176-199105000-00011. [PubMed:1865282 ]

Showing NP-Card for alpha-Heptasaccharide (NP0087577)

MOL for NP0087577 (alpha-Heptasaccharide)

3D MOL for NP0087577 (alpha-Heptasaccharide)

3D SDF for NP0087577 (alpha-Heptasaccharide)

3D-SDF for NP0087577 (alpha-Heptasaccharide)

PDB for NP0087577 (alpha-Heptasaccharide)

3D PDB for NP0087577 (alpha-Heptasaccharide)

SMILES for NP0087577 (alpha-Heptasaccharide)

INCHI for NP0087577 (alpha-Heptasaccharide)

Structure for NP0087577 (alpha-Heptasaccharide)

3D Structure for NP0087577 (alpha-Heptasaccharide)