NP-MRD: Showing NP-Card for LS tetrasaccharide d (NP0087575)

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Record Information

Version

2.0

Created at

2022-05-11 16:53:27 UTC

Updated at

2022-05-11 16:53:27 UTC

NP-MRD ID

NP0087575

Secondary Accession Numbers

None

Natural Product Identification

Common Name

LS tetrasaccharide d

Description

LS tetrasaccharide d, also known as SLNNT or sialyl lacto-N-tetraose, belongs to the class of organic compounds known as n-acylneuraminic acids. These are neuraminic acids carrying an N-acyl substituent. LS tetrasaccharide d is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 06301311382D          

 68 71  0  0  0  0            999 V2000
   -5.0494    0.5580    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0494   -0.2670    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3350   -0.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6205   -0.2670    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6205    0.5580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3350    0.9705    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9060   -0.6795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1915   -0.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4771   -0.6795    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7626   -0.2670    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7626    0.5580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4771    0.9705    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1915    0.5580    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0481   -0.6795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6663   -0.2670    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3808   -0.6794    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0953   -0.2670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0953    0.5580    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3808    0.9705    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6663    0.5580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8098    0.9706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5242    0.5581    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5242   -0.2669    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2387   -0.6794    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9532   -0.2669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9532    0.5581    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2387    0.9705    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2387    1.7955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6676    0.9706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3821    0.5581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2387   -1.5044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9532   -1.9169    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9532   -2.7419    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6676   -1.5044    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2387   -3.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5242   -2.7419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3821   -1.9169    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3808   -1.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6663   -1.9169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8098   -0.6795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0481    0.9705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4771    1.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9060    0.9705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3350    1.7955    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0494    2.2080    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0494    3.0330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7639    1.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4784    2.2080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7639   -0.6795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6676   -0.6794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3821   -2.7419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6676   -3.1544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1915    2.2080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6205    2.2080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4771   -1.5045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7639    0.9705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4783   -0.2670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4783    0.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1928    0.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0954   -1.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8107   -1.9141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6213   -1.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9073   -1.5051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3362   -1.5038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3808    1.7955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0481    1.7955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6663    2.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6663    3.0330    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
  4  7  1  6  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
 10 14  1  1  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  6  0  0  0
 22 21  1  1  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
 27 28  1  1  0  0  0
 26 29  1  1  0  0  0
 29 30  1  0  0  0  0
 24 31  1  1  0  0  0
 32 31  1  1  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  1  0  0  0  0
 16 38  1  6  0  0  0
 38 39  1  0  0  0  0
 23 40  1  6  0  0  0
 20 41  1  6  0  0  0
 12 42  1  1  0  0  0
 13 43  1  1  0  0  0
  6 44  1  6  0  0  0
 44 45  1  0  0  0  0
 45 46  1  1  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
  2 49  1  6  0  0  0
 34 50  1  6  0  0  0
 37 51  1  6  0  0  0
 33 52  1  6  0  0  0
 42 53  1  0  0  0  0
 44 54  1  1  0  0  0
  9 55  1  6  0  0  0
  1 56  1  1  0  0  0
 37 60  1  0  0  0  0
  4 62  1  1  0  0  0
 19 65  1  1  0  0  0
 56 58  1  0  0  0  0
 57 58  2  0  0  0  0
 58 59  1  0  0  0  0
 60 61  2  0  0  0  0
 62 63  2  0  0  0  0
 62 64  1  0  0  0  0
 65 67  1  0  0  0  0
 66 67  2  0  0  0  0
 67 68  1  0  0  0  0
M  STY  4   1 SUP   2 SUP   3 SUP   4 SUP
M  SAL   1  4  56  57  58  59
M  SBL   1  1  59
M  SMT   1 NHAc
M  SAP   1  1  56   1  1
M  SCL   1 CXN
M  SDS EXP  1   1
M  SAL   2  2  60  61
M  SBL   2  1  60
M  SMT   2 CHO
M  SAP   2  1  60  37  1
M  SCL   2 CXN
M  SDS EXP  1   2
M  SAL   3  3  62  63  64
M  SBL   3  1  61
M  SMT   3 CO2H
M  SAP   3  1  62   4  1
M  SCL   3 CXN
M  SDS EXP  1   3
M  SAL   4  4  65  66  67  68
M  SBL   4  1  62
M  SMT   4 NHAc
M  SAP   4  1  65  19  1
M  SCL   4 CXN
M  SDS EXP  1   4
M  END

     RDKit          3D

130133  0  0  0  0  0  0  0  0999 V2000
    1.8679    3.7822   -1.8850 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4184    2.4578   -1.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5800    2.1153   -1.8485 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6210    1.5507   -0.7836 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1241    0.2712   -0.4186 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1981    0.0467    1.0812 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4174   -0.4186    1.4135 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1307    0.1499    2.4001 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3988   -0.9297    3.4524 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2252   -1.4244    3.9566 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1839   -2.0524    2.8011 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3975   -3.2955    2.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2298   -4.2951    2.0050 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6753   -1.6156    1.5572 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4033   -0.4309    1.6906 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0588   -0.2453    0.4701 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4277   -0.2683    0.5462 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0594    1.0903    0.1977 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4463    0.9137    0.2892 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7069    2.1406    1.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0655    1.7047    2.4884 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0757   -1.3315   -0.3084 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4623   -1.2249   -0.0494 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8633   -1.0638   -1.7858 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6121   -2.0510   -2.4693 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4383   -1.1681   -2.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0811   -2.0786   -2.8931 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4766    0.6981    2.0131 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0526    1.4113    3.0787 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2635   -0.9733    1.4214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0132   -0.5998    0.9712 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9653   -1.4429    1.7998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7185   -1.1221    3.1486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0973   -0.8230   -0.4830 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8446    0.0865   -1.2226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8227   -0.5022   -2.0320 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3733   -0.3020   -3.3286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2061    0.1974   -4.2505 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9116    1.6486   -4.6320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9960    2.5085   -3.5540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6537   -0.0645   -4.1145 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3086    0.9128   -4.8995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2261   -0.1590   -2.7509 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2008    0.7756   -2.4908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4400    0.4007   -2.1313 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2426   -0.3975   -3.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3974   -0.7410   -2.7286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7703   -0.8006   -4.2761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1658    1.7323   -1.8023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6978    2.2746   -0.4938 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3044    2.4734   -0.6209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8958    1.2692    0.6542 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8573    1.7652    1.5979 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4794    2.0711    2.9274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4273    2.5835    3.9470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2839    1.9037    3.2703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3304   -0.0063   -0.0311 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7771   -1.0901    0.9012 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.7143   -0.4791    1.7596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6924   -1.8173    1.6176 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8679   -1.0267    2.3898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9913   -2.8056    0.7352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1937   -3.6941    1.4497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3535   -0.3614   -0.9345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1478    0.0671   -1.7139 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5469   -0.4801   -0.4741 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3237   -0.8892   -1.0480 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8594   -2.1053   -0.6656 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7154    4.5046   -1.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0813    4.1183   -1.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4871    3.7394   -2.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6596    1.8295   -0.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1494    0.1523   -0.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8049    0.9287    1.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5768    0.9647    2.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9926   -0.5329    4.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7597   -2.0936    3.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0554   -2.2692    3.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9756   -3.7335    3.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5316   -3.1146    1.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5907   -3.9197    1.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1747   -0.5236    2.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 06301311382D          

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M  STY  4   1 SUP   2 SUP   3 SUP   4 SUP
M  SAL   1  4  56  57  58  59
M  SBL   1  1  59
M  SMT   1 NHAc
M  SAP   1  1  56   1  1
M  SCL   1 CXN
M  SDS EXP  1   1
M  SAL   2  2  60  61
M  SBL   2  1  60
M  SMT   2 CHO
M  SAP   2  1  60  37  1
M  SCL   2 CXN
M  SDS EXP  1   2
M  SAL   3  3  62  63  64
M  SBL   3  1  61
M  SMT   3 CO2H
M  SAP   3  1  62   4  1
M  SCL   3 CXN
M  SDS EXP  1   3
M  SAL   4  4  65  66  67  68
M  SBL   4  1  62
M  SMT   4 NHAc
M  SAP   4  1  65  19  1
M  SCL   4 CXN
M  SDS EXP  1   4
M  END
> <DATABASE_ID>
NP0087575

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)C(O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@@H](CO)O[C@H]1O[C@H]1[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]1O

> <INCHI_IDENTIFIER>
InChI=1S/C37H62N2O29/c1-10(46)38-19-12(48)3-37(36(59)60,67-30(19)22(53)14(50)5-41)68-32-24(55)17(8-44)62-35(27(32)58)65-29-18(9-45)63-33(20(25(29)56)39-11(2)47)66-31-23(54)16(7-43)61-34(26(31)57)64-28(15(51)6-42)21(52)13(49)4-40/h4,12-35,41-45,48-58H,3,5-9H2,1-2H3,(H,38,46)(H,39,47)(H,59,60)/t12-,13-,14+,15+,16+,17+,18+,19+,20+,21+,22+,23-,24-,25+,26+,27+,28+,29+,30+,31-,32?,33-,34-,35-,37-/m0/s1

> <INCHI_KEY>
ILRKELAUAFUGGJ-XLXDPAEISA-N

> <FORMULA>
C37H62N2O29

> <MOLECULAR_WEIGHT>
998.8842

> <EXACT_MASS>
998.343824032

> <JCHEM_ACCEPTOR_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
94.63302726274458

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
19

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4S,5R,6R)-2-{[(2S,3R,5S,6R)-2-{[(2R,3S,4R,5R,6S)-6-{[(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}-5-acetamido-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

> <ALOGPS_LOGP>
-3.11

> <JCHEM_LOGP>
-11.571136640333332

> <ALOGPS_LOGS>
-1.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.42499548166663

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.837864781927656

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6887572997661087

> <JCHEM_POLAR_SURFACE_AREA>
510.09000000000003

> <JCHEM_REFRACTIVITY>
205.95810000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.42e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4S,5R,6R)-2-{[(2S,3R,5S,6R)-2-{[(2R,3S,4R,5R,6S)-6-{[(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}-5-acetamido-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

> <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  C   UNK     0      -9.426   1.042   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.426  -0.498   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.092  -1.268   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.758  -0.498   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -6.758   1.042   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -8.092   1.812   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -5.425  -1.268   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -4.091  -0.498   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.757  -1.268   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.424  -0.498   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.424   1.042   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -2.757   1.812   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.091   1.042   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.090  -1.268   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.244  -0.498   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.577  -1.268   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       3.911  -0.498   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       3.911   1.042   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.577   1.812   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.244   1.042   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.245   1.812   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       6.579   1.042   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.579  -0.498   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.912  -1.268   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       9.246  -0.498   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       9.246   1.042   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.912   1.812   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       7.912   3.352   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      10.580   1.812   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      11.913   1.042   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       7.912  -2.808   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       9.246  -3.578   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.246  -5.118   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.580  -2.808   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.912  -5.888   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       6.579  -5.118   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      11.913  -3.578   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.577  -2.808   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       1.244  -3.578   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       5.245  -1.268   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -0.090   1.812   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -2.757   3.352   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -5.425   1.812   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -8.092   3.352   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -9.426   4.122   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -9.426   5.662   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0     -10.759   3.352   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0     -12.093   4.122   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0     -10.759  -1.268   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      10.580  -1.268   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      11.913  -5.118   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      10.580  -5.888   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -4.091   4.122   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -6.758   4.122   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -2.757  -2.808   0.000  0.00  0.00           O+0
HETATM   56  N   NHAc     1     -10.759   1.812   0.000  0.00  0.00           N+0
HETATM   57  O   NHAc     1     -12.093  -0.498   0.000  0.00  0.00           O+0
HETATM   58  C   NHAc     1     -12.093   1.042   0.000  0.00  0.00           C+0
HETATM   59  C   NHAc     1     -13.427   1.812   0.000  0.00  0.00           C+0
HETATM   60  C   CHO     2      13.245  -2.806   0.000  0.00  0.00           C+0
HETATM   61  O   CHO     2      14.580  -3.573   0.000  0.00  0.00           O+0
HETATM   62  C   CO2H     3      -6.760  -2.038   0.000  0.00  0.00           C+0
HETATM   63  O   CO2H     3      -5.427  -2.810   0.000  0.00  0.00           O+0
HETATM   64  O   CO2H     3      -8.094  -2.807   0.000  0.00  0.00           O+0
HETATM   65  N   NHAc     4       2.577   3.352   0.000  0.00  0.00           N+0
HETATM   66  O   NHAc     4      -0.090   3.352   0.000  0.00  0.00           O+0
HETATM   67  C   NHAc     4       1.244   4.122   0.000  0.00  0.00           C+0
HETATM   68  C   NHAc     4       1.244   5.662   0.000  0.00  0.00           C+0
CONECT    1    2    6   56                                                  
CONECT    2    1    3   49                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    7   62                                             
CONECT    5    4    6                                                       
CONECT    6    5    1   44                                                  
CONECT    7    4    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10   55                                                  
CONECT   10    9   11   14                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   42                                                  
CONECT   13   12    8   43                                                  
CONECT   14   10   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17   38                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   21                                                  
CONECT   19   18   20   65                                                  
CONECT   20   19   15   41                                                  
CONECT   21   18   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   24   40                                                  
CONECT   24   23   25   31                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   29                                                  
CONECT   27   26   22   28                                                  
CONECT   28   27                                                            
CONECT   29   26   30                                                       
CONECT   30   29                                                            
CONECT   31   24   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32   35   52                                                  
CONECT   34   32   37   50                                                  
CONECT   35   33   36                                                       
CONECT   36   35                                                            
CONECT   37   34   51   60                                                  
CONECT   38   16   39                                                       
CONECT   39   38                                                            
CONECT   40   23                                                            
CONECT   41   20                                                            
CONECT   42   12   53                                                       
CONECT   43   13                                                            
CONECT   44    6   45   54                                                  
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47                                                            
CONECT   49    2                                                            
CONECT   50   34                                                            
CONECT   51   37                                                            
CONECT   52   33                                                            
CONECT   53   42                                                            
CONECT   54   44                                                            
CONECT   55    9                                                            
CONECT   56    1   58                                                       
CONECT   57   58                                                            
CONECT   58   56   57   59                                                  
CONECT   59   58                                                            
CONECT   60   37   61                                                       
CONECT   61   60                                                            
CONECT   62    4   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62                                                            
CONECT   65   19   67                                                       
CONECT   66   67                                                            
CONECT   67   65   66   68                                                  
CONECT   68   67                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  142    0
END

View in JSmol

Synonyms

Value	Source
3'-Sialyllacto-N-neotetraose	HMDB
Neu5acalpha3galbeta4glcnacbeta3galbeta4GLC	HMDB
O-(N-Acetyl-alpha-neuraminosyl)-(2->3)-O-beta-D-galactopyranosyl-(1->4)-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-O-beta-D-galactopyranosyl-(1->4)- D-glucose	HMDB
O-(N-Acetyl-alpha-neuraminosyl)-(2->3)-O-beta-delta-galactopyranosyl-(1->4)-O-2-(acetylamino)-2-deoxy-beta-delta-glucopyranosyl-(1->3)-O-beta-delta-galactopyranosyl-(1->4)-D-glucose	HMDB
SLNNT	HMDB
Sialyl lacto-N-tetraose	HMDB
(2S,4S,5R,6R)-2-{[(2S,3R,5S,6R)-2-{[(2R,3S,4R,5R,6S)-6-{[(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-hydroxy-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate	HMDB

Chemical Formula

C₃₇H₆₂N₂O₂₉

Average Mass

998.8842 Da

Monoisotopic Mass

998.34382 Da

IUPAC Name

(2S,4S,5R,6R)-2-{[(2S,3R,5S,6R)-2-{[(2R,3S,4R,5R,6S)-6-{[(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}-5-acetamido-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)C(O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@@H](CO)O[C@H]1O[C@H]1[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]1O

InChI Identifier

InChI=1S/C37H62N2O29/c1-10(46)38-19-12(48)3-37(36(59)60,67-30(19)22(53)14(50)5-41)68-32-24(55)17(8-44)62-35(27(32)58)65-29-18(9-45)63-33(20(25(29)56)39-11(2)47)66-31-23(54)16(7-43)61-34(26(31)57)64-28(15(51)6-42)21(52)13(49)4-40/h4,12-35,41-45,48-58H,3,5-9H2,1-2H3,(H,38,46)(H,39,47)(H,59,60)/t12-,13-,14+,15+,16+,17+,18+,19+,20+,21+,22+,23-,24-,25+,26+,27+,28+,29+,30+,31-,32?,33-,34-,35-,37-/m0/s1

InChI Key

ILRKELAUAFUGGJ-XLXDPAEISA-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 n-acylneuraminic acids. These are neuraminic acids carrying an N-acyl substituent.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

N-acylneuraminic acids

Alternative Parents

Substituents

Oligosaccharide
N-acylneuraminic acid
Neuraminic acid
Fatty acyl glycoside
N-acyl-alpha-hexosamine
C-glucuronide
Alkyl glycoside
C-glycosyl compound
Glycosyl compound
O-glycosyl compound
Ketal
Beta-hydroxy aldehyde
Fatty acyl
Pyran
Oxane
Acetamide
Alpha-hydroxyaldehyde
Carboxamide group
Secondary alcohol
Secondary carboxylic acid amide
Polyol
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Acetal
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Organonitrogen compound
Carbonyl group
Hydrocarbon derivative
Primary alcohol
Aldehyde
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Alcohol
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	-3.1	ALOGPS
logP	-12	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	2.84	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	29	ChemAxon
Hydrogen Donor Count	19	ChemAxon
Polar Surface Area	510.09 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	205.96 m³·mol⁻¹	ChemAxon
Polarizability	94.63 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0006608

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB024001

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

53477871

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for LS tetrasaccharide d (NP0087575)

MOL for NP0087575 (LS tetrasaccharide d)

3D MOL for NP0087575 (LS tetrasaccharide d)

3D SDF for NP0087575 (LS tetrasaccharide d)

3D-SDF for NP0087575 (LS tetrasaccharide d)

PDB for NP0087575 (LS tetrasaccharide d)

3D PDB for NP0087575 (LS tetrasaccharide d)

SMILES for NP0087575 (LS tetrasaccharide d)

INCHI for NP0087575 (LS tetrasaccharide d)

Structure for NP0087575 (LS tetrasaccharide d)

3D Structure for NP0087575 (LS tetrasaccharide d)