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Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2007-05-25 07:53:40 UTC

Update Date

2021-09-14 15:18:06 UTC

HMDB ID

HMDB0006594

Secondary Accession Numbers

HMDB06594

Metabolite Identification

Common Name

Disialyllacto-N-tetraose

Description

Disialyllacto-N-tetraose is a sialyl hexasaccharide from human milk, which has also been isolated from the urine of pregnant women and has also been found in the feces of preterm human newborns. Its structure is that of lacto-N-tetraose with one of the residues of sialic acid linked alpha-(2->3) to the terminal nonreducing residue of D-galactose and the other sialic acid residue linked alpha-(2->6) to the N-acetyl-D-glucosamine residue. Sialylated oligosaccharides are important components of glycoproteins and glycolipids and also occur as free oligosaccharides in several body fluids. In human milk, both free and bound sialylated oligosaccharides have potential biological activity and are known to inhibit viral infection. (PMID:10683228 , 809156 , 5363606 , 1000529 , 3421714 ).

Structure

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

  Mrv0541 02231220442D          

 90 95  0  0  1  0            999 V2000
   13.8769  -10.0408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0203   -8.8033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7349  -10.0408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0191  -10.0408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1625   -8.8033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8920  -11.1678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0203   -7.1534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8769   -8.3909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1953   -6.3283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2099  -10.0408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2099  -11.4697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4480  -10.8658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0191   -8.3909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0355  -12.4053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5599  -11.4697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5599   -8.6118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -4.1849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1776  -13.2303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2724  -10.7553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7336   -7.1534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5453   -6.3283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4631  -11.1678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0350   -8.6118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0350  -12.8988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3692  -10.0408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6066   -9.3264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5453   -4.0743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6849  -12.8988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0203  -12.1034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4493   -6.3283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7349   -7.5659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5099  -11.4697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0341  -11.9928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4475   -9.3264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0355  -13.2303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3079   -4.1849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0203   -3.4703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3060  -10.8658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6066  -13.2303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7828   -4.1849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5914   -9.6283    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.3060  -10.0408    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5914   -8.8033    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.0203   -9.6283    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.3060   -8.3909    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7336   -9.6283    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1625   -9.6283    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4480  -10.0408    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.5599  -10.0408    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7336   -8.8033    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6066  -10.7553    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4480   -8.3909    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6066  -12.4053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8920  -11.9928    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3210  -11.1678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3210  -11.9928    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.3060   -7.5659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9724  -10.7553    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.9724   -9.3264    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.0203   -6.3283    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.7974  -10.7553    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.7974   -9.3264    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.1953   -4.8994    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.7828   -5.6138    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.4328   -5.6138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0203   -4.8994    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1776  -12.4053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4480   -7.5659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0350  -11.4697    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9578   -5.6138    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1941  -10.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4631  -11.9928    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.2099   -8.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4475  -12.1842    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.4475  -10.7553    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.0203  -11.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7349   -6.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5453   -4.8994    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.2724  -12.1842    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.6849  -11.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7486  -12.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3210  -13.6428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0350  -10.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7349  -10.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7204   -4.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1953   -3.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3210  -14.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7828   -2.7558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3205  -11.6629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4528   -6.1854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 41  1  1  1  0  0  0
 47  1  1  1  0  0  0
  2 44  1  0  0  0  0
  2 45  1  0  0  0  0
 44  3  1  1  0  0  0
 49  3  1  1  0  0  0
 46  4  1  1  0  0  0
 51  4  1  6  0  0  0
  5 47  1  0  0  0  0
  5 52  1  0  0  0  0
  6 51  1  0  0  0  0
  6 54  1  0  0  0  0
  7 57  1  0  0  0  0
 60  7  1  1  0  0  0
 43  8  1  6  0  0  0
  9 60  1  0  0  0  0
  9 64  1  0  0  0  0
 10 61  1  0  0  0  0
 10 62  1  0  0  0  0
 61 11  1  1  0  0  0
 69 11  1  6  0  0  0
 48 12  1  6  0  0  0
 50 13  1  1  0  0  0
 56 14  1  6  0  0  0
 58 15  1  6  0  0  0
 59 16  1  1  0  0  0
 66 17  1  1  0  0  0
 67 18  1  6  0  0  0
 19 75  1  0  0  0  0
 19 80  1  0  0  0  0
 20 68  1  0  0  0  0
 70 21  1  6  0  0  0
 72 22  1  1  0  0  0
 23 73  1  0  0  0  0
 74 24  1  1  0  0  0
 25 71  1  0  0  0  0
 26 71  2  0  0  0  0
 78 27  1  1  0  0  0
 79 28  1  6  0  0  0
 29 76  2  0  0  0  0
 30 77  1  0  0  0  0
 31 77  2  0  0  0  0
 32 80  1  0  0  0  0
 33 81  1  0  0  0  0
 34 83  1  0  0  0  0
 35 82  2  0  0  0  0
 36 85  1  0  0  0  0
 37 86  2  0  0  0  0
 42 38  1  6  0  0  0
 38 76  1  0  0  0  0
 53 39  1  1  0  0  0
 39 82  1  0  0  0  0
 63 40  1  6  0  0  0
 40 86  1  0  0  0  0
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M  END

HMDB0006594
     RDKit          3D
Disialyllacto-N-tetraose
167172  0  0  0  0  0  0  0  0999 V2000
   -2.3844    0.2465   -2.6759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9232    0.1292   -2.6836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3340   -0.2476   -3.7058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1979    0.4561   -1.4539 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2182    0.2701   -1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9304    1.4199   -2.2798 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1004    2.1645   -3.0324 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0501    3.4546   -2.6388 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7060    4.4518   -3.6275 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7858    4.7447   -4.6138 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9560    5.6760   -2.7339 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6449    6.9132   -3.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2874    6.9605   -3.7984 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2941    5.6813   -1.5677 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0237    5.2715   -1.4216 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9229    6.2746   -1.5709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7547    6.4670   -0.4782 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1631    6.1663   -0.9065 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8183    5.0546   -0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1790    5.4132    1.1661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9746    7.2639   -1.0481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0836    8.1036    0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2150    7.8137    0.8135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8724    8.1814    0.8736 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6808    9.5633    1.1727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5835    7.7675    0.2020 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6578    7.6472    1.2710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2495    4.0885   -2.3348 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2490    3.2792   -1.8386 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9900    0.7713   -2.9053 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6796   -0.0404   -2.0307 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7287   -1.5001   -2.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3750   -2.1805   -1.3488 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2200   -3.5851   -1.5315 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8210   -3.9495   -1.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9911   -3.0284   -0.9676 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2483   -5.1852   -1.4698 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1000   -4.1648   -0.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3177   -4.7255   -1.1020 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7401   -3.7932   -2.0394 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7885   -5.9579   -1.9055 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2120   -6.7885   -0.8783 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0102   -7.8188   -0.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4570   -8.6895    0.7960 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2007   -7.9563   -0.6139 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7888   -5.4098   -2.8921 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2245   -5.6868   -4.3380 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3475   -4.8521   -5.1267 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9448   -7.0923   -4.7765 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6341   -7.5173   -4.5353 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9166   -8.1588   -4.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9071   -8.7529   -3.2793 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7281   -4.0300   -2.7016 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4375    0.2196   -0.5661 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1550    1.3296   -0.1416 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9680    0.2998   -0.2124 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6083   -0.5049    0.8187 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0277    0.2240    1.7917 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END

  Mrv0541 02231220442D          

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M  END
> <DATABASE_ID>
HMDB0006594

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C48H79N3O37/c1-12(57)49-23-15(60)4-47(45(74)75,86-37(23)26(64)17(62)6-52)78-11-22-30(68)36(25(51-14(3)59)42(82-22)85-39-28(66)19(8-54)80-43(33(39)71)83-35-21(10-56)79-41(73)32(70)31(35)69)84-44-34(72)40(29(67)20(9-55)81-44)88-48(46(76)77)5-16(61)24(50-13(2)58)38(87-48)27(65)18(63)7-53/h15-44,52-56,60-73H,4-11H2,1-3H3,(H,49,57)(H,50,58)(H,51,59)(H,74,75)(H,76,77)/t15-,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-,47+,48-/m0/s1

> <INCHI_KEY>
FCIROHDMPFOSFG-LAVSNGQLSA-N

> <FORMULA>
C48H79N3O37

> <MOLECULAR_WEIGHT>
1290.1388

> <EXACT_MASS>
1289.439240557

> <JCHEM_ACCEPTOR_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
122.4807496249737

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
24

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.61

> <JCHEM_LOGP>
-13.337549241999998

> <ALOGPS_LOGS>
-0.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.1663473271126232

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.564226676563846

> <JCHEM_PKA_STRONGEST_BASIC>
-3.944508597895246

> <JCHEM_POLAR_SURFACE_AREA>
647.8000000000002

> <JCHEM_REFRACTIVITY>
264.8071999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.53e+02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0006594
     RDKit          3D
Disialyllacto-N-tetraose
167172  0  0  0  0  0  0  0  0999 V2000
   -2.3844    0.2465   -2.6759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9232    0.1292   -2.6836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3340   -0.2476   -3.7058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1979    0.4561   -1.4539 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2182    0.2701   -1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9304    1.4199   -2.2798 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1004    2.1645   -3.0324 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0501    3.4546   -2.6388 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7060    4.4518   -3.6275 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7858    4.7447   -4.6138 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9560    5.6760   -2.7339 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6449    6.9132   -3.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2874    6.9605   -3.7984 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2941    5.6813   -1.5677 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0237    5.2715   -1.4216 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9229    6.2746   -1.5709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7547    6.4670   -0.4782 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1631    6.1663   -0.9065 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8183    5.0546   -0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1790    5.4132    1.1661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9746    7.2639   -1.0481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0836    8.1036    0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2150    7.8137    0.8135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8724    8.1814    0.8736 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6808    9.5633    1.1727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5835    7.7675    0.2020 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6578    7.6472    1.2710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2495    4.0885   -2.3348 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2490    3.2792   -1.8386 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9900    0.7713   -2.9053 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6796   -0.0404   -2.0307 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7287   -1.5001   -2.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3750   -2.1805   -1.3488 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2200   -3.5851   -1.5315 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8210   -3.9495   -1.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9911   -3.0284   -0.9676 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2483   -5.1852   -1.4698 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1000   -4.1648   -0.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3177   -4.7255   -1.1020 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7401   -3.7932   -2.0394 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7885   -5.9579   -1.9055 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2120   -6.7885   -0.8783 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0102   -7.8188   -0.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4570   -8.6895    0.7960 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2007   -7.9563   -0.6139 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7888   -5.4098   -2.8921 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2245   -5.6868   -4.3380 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3475   -4.8521   -5.1267 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9448   -7.0923   -4.7765 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6341   -7.5173   -4.5353 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9166   -8.1588   -4.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9071   -8.7529   -3.2793 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7281   -4.0300   -2.7016 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4375    0.2196   -0.5661 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1550    1.3296   -0.1416 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9680    0.2998   -0.2124 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6083   -0.5049    0.8187 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0277    0.2240    1.7917 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0191    0.6415    2.7490 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5309    1.7769    3.3891 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4709    2.0827    4.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7686    2.3218    4.0334 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1096    1.7833    3.7784 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0609    1.3085    5.1246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8483    0.9141    3.0402 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9756    0.6279    3.7251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1847    0.5733    3.0665 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3887    1.9411    2.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4239    2.0543    1.6521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5423    2.9843    2.5175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2711    0.5202    4.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
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HETATM   62  C   UNK     0      35.088 -17.409   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      28.365  -9.146   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      27.595 -10.479   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      30.675 -10.479   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      29.905  -9.146   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      17.132 -23.157   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      23.236 -14.123   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      37.399 -21.410   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      26.055 -10.479   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      19.029 -18.743   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      15.798 -22.387   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      35.858 -16.075   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      38.169 -22.744   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      38.169 -20.077   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      29.905 -21.053   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      31.238 -12.583   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      25.285  -9.146   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      39.708 -22.744   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      40.478 -21.410   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      14.464 -23.157   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      21.133 -25.467   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      37.399 -18.743   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      31.238 -20.283   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      23.745  -9.146   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      28.365  -6.478   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      21.133 -27.007   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0      27.595  -5.144   0.000  0.00  0.00           C+0
HETATM   89  H   UNK     0      17.398 -21.771   0.000  0.00  0.00           H+0
HETATM   90  H   UNK     0      26.979 -11.546   0.000  0.00  0.00           H+0
CONECT    1   41   47                                                       
CONECT    2   44   45                                                       
CONECT    3   44   49                                                       
CONECT    4   46   51                                                       
CONECT    5   47   52                                                       
CONECT    6   51   54                                                       
CONECT    7   57   60                                                       
CONECT    8   43                                                            
CONECT    9   60   64                                                       
CONECT   10   61   62                                                       
CONECT   11   61   69                                                       
CONECT   12   48                                                            
CONECT   13   50                                                            
CONECT   14   56                                                            
CONECT   15   58                                                            
CONECT   16   59                                                            
CONECT   17   66                                                            
CONECT   18   67                                                            
CONECT   19   75   80                                                       
CONECT   20   68                                                            
CONECT   21   70                                                            
CONECT   22   72                                                            
CONECT   23   73                                                            
CONECT   24   74                                                            
CONECT   25   71                                                            
CONECT   26   71                                                            
CONECT   27   78                                                            
CONECT   28   79                                                            
CONECT   29   76                                                            
CONECT   30   77                                                            
CONECT   31   77                                                            
CONECT   32   80                                                            
CONECT   33   81                                                            
CONECT   34   83                                                            
CONECT   35   82                                                            
CONECT   36   85                                                            
CONECT   37   86                                                            
CONECT   38   42   76                                                       
CONECT   39   53   82                                                       
CONECT   40   63   86                                                       
CONECT   41    1   42   43                                                  
CONECT   42   38   41   44                                                  
CONECT   43    8   41   45                                                  
CONECT   44    2    3   42                                                  
CONECT   45    2   43   57                                                  
CONECT   46    4   48   50                                                  
CONECT   47    1    5   48                                                  
CONECT   48   12   46   47                                                  
CONECT   49    3   58   59                                                  
CONECT   50   13   46   52                                                  
CONECT   51    4    6   55   71                                             
CONECT   52    5   50   68                                                  
CONECT   53   39   54   56                                                  
CONECT   54    6   53   67   89                                             
CONECT   55   51   56                                                       
CONECT   56   14   53   55                                                  
CONECT   57    7   45                                                       
CONECT   58   15   49   61                                                  
CONECT   59   16   49   62                                                  
CONECT   60    7    9   65   77                                             
CONECT   61   10   11   58                                                  
CONECT   62   10   59   73                                                  
CONECT   63   40   64   66                                                  
CONECT   64    9   63   70   90                                             
CONECT   65   60   66                                                       
CONECT   66   17   63   65                                                  
CONECT   67   18   54   72                                                  
CONECT   68   20   52                                                       
CONECT   69   11   74   75                                                  
CONECT   70   21   64   78                                                  
CONECT   71   25   26   51                                                  
CONECT   72   22   67   81                                                  
CONECT   73   23   62                                                       
CONECT   74   24   69   79                                                  
CONECT   75   19   69   83                                                  
CONECT   76   29   38   84                                                  
CONECT   77   30   31   60                                                  
CONECT   78   27   70   85                                                  
CONECT   79   28   74   80                                                  
CONECT   80   19   32   79                                                  
CONECT   81   33   72                                                       
CONECT   82   35   39   87                                                  
CONECT   83   34   75                                                       
CONECT   84   76                                                            
CONECT   85   36   78                                                       
CONECT   86   37   40   88                                                  
CONECT   87   82                                                            
CONECT   88   86                                                            
CONECT   89   54                                                            
CONECT   90   64                                                            
MASTER        0    0    0    0    0    0    0    0   90    0  190    0
END

COMPND    HMDB0006594
HETATM    1  C1  UNL     1      -2.384   0.246  -2.676  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.923   0.129  -2.684  1.00  0.00           C  
HETATM    3  O1  UNL     1      -0.334  -0.248  -3.706  1.00  0.00           O  
HETATM    4  N1  UNL     1      -0.198   0.456  -1.454  1.00  0.00           N  
HETATM    5  C3  UNL     1       1.218   0.270  -1.498  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.930   1.420  -2.280  1.00  0.00           C  
HETATM    7  O2  UNL     1       1.100   2.165  -3.032  1.00  0.00           O  
HETATM    8  C5  UNL     1       1.050   3.455  -2.639  1.00  0.00           C  
HETATM    9  C6  UNL     1       1.706   4.452  -3.627  1.00  0.00           C  
HETATM   10  O3  UNL     1       0.786   4.745  -4.614  1.00  0.00           O  
HETATM   11  C7  UNL     1       1.956   5.676  -2.734  1.00  0.00           C  
HETATM   12  C8  UNL     1       1.645   6.913  -3.536  1.00  0.00           C  
HETATM   13  O4  UNL     1       0.287   6.960  -3.798  1.00  0.00           O  
HETATM   14  O5  UNL     1       1.294   5.681  -1.568  1.00  0.00           O  
HETATM   15  C9  UNL     1       0.024   5.271  -1.422  1.00  0.00           C  
HETATM   16  O6  UNL     1      -0.923   6.275  -1.571  1.00  0.00           O  
HETATM   17  C10 UNL     1      -1.755   6.467  -0.478  1.00  0.00           C  
HETATM   18  C11 UNL     1      -3.163   6.166  -0.907  1.00  0.00           C  
HETATM   19  C12 UNL     1      -3.818   5.055  -0.103  1.00  0.00           C  
HETATM   20  O7  UNL     1      -4.179   5.413   1.166  1.00  0.00           O  
HETATM   21  O8  UNL     1      -3.975   7.264  -1.048  1.00  0.00           O  
HETATM   22  C13 UNL     1      -4.084   8.104   0.019  1.00  0.00           C  
HETATM   23  O9  UNL     1      -5.215   7.814   0.814  1.00  0.00           O  
HETATM   24  C14 UNL     1      -2.872   8.181   0.874  1.00  0.00           C  
HETATM   25  O10 UNL     1      -2.681   9.563   1.173  1.00  0.00           O  
HETATM   26  C15 UNL     1      -1.583   7.767   0.202  1.00  0.00           C  
HETATM   27  O11 UNL     1      -0.658   7.647   1.271  1.00  0.00           O  
HETATM   28  C16 UNL     1      -0.250   4.089  -2.335  1.00  0.00           C  
HETATM   29  O12 UNL     1      -1.249   3.279  -1.839  1.00  0.00           O  
HETATM   30  O13 UNL     1       2.990   0.771  -2.905  1.00  0.00           O  
HETATM   31  C17 UNL     1       3.680  -0.040  -2.031  1.00  0.00           C  
HETATM   32  C18 UNL     1       3.729  -1.500  -2.387  1.00  0.00           C  
HETATM   33  O14 UNL     1       4.375  -2.181  -1.349  1.00  0.00           O  
HETATM   34  C19 UNL     1       4.220  -3.585  -1.532  1.00  0.00           C  
HETATM   35  C20 UNL     1       2.821  -3.950  -1.326  1.00  0.00           C  
HETATM   36  O15 UNL     1       1.991  -3.028  -0.968  1.00  0.00           O  
HETATM   37  O16 UNL     1       2.248  -5.185  -1.470  1.00  0.00           O  
HETATM   38  C21 UNL     1       5.100  -4.165  -0.402  1.00  0.00           C  
HETATM   39  C22 UNL     1       6.318  -4.726  -1.102  1.00  0.00           C  
HETATM   40  O17 UNL     1       6.740  -3.793  -2.039  1.00  0.00           O  
HETATM   41  C23 UNL     1       5.788  -5.958  -1.906  1.00  0.00           C  
HETATM   42  N2  UNL     1       5.212  -6.788  -0.878  1.00  0.00           N  
HETATM   43  C24 UNL     1       6.010  -7.819  -0.247  1.00  0.00           C  
HETATM   44  C25 UNL     1       5.457  -8.690   0.796  1.00  0.00           C  
HETATM   45  O18 UNL     1       7.201  -7.956  -0.614  1.00  0.00           O  
HETATM   46  C26 UNL     1       4.789  -5.410  -2.892  1.00  0.00           C  
HETATM   47  C27 UNL     1       5.224  -5.687  -4.338  1.00  0.00           C  
HETATM   48  O19 UNL     1       4.348  -4.852  -5.127  1.00  0.00           O  
HETATM   49  C28 UNL     1       4.945  -7.092  -4.777  1.00  0.00           C  
HETATM   50  O20 UNL     1       3.634  -7.517  -4.535  1.00  0.00           O  
HETATM   51  C29 UNL     1       5.917  -8.159  -4.527  1.00  0.00           C  
HETATM   52  O21 UNL     1       5.907  -8.753  -3.279  1.00  0.00           O  
HETATM   53  O22 UNL     1       4.728  -4.030  -2.702  1.00  0.00           O  
HETATM   54  C30 UNL     1       3.438   0.220  -0.566  1.00  0.00           C  
HETATM   55  O23 UNL     1       4.155   1.330  -0.142  1.00  0.00           O  
HETATM   56  C31 UNL     1       1.968   0.300  -0.212  1.00  0.00           C  
HETATM   57  O24 UNL     1       1.608  -0.505   0.819  1.00  0.00           O  
HETATM   58  C32 UNL     1       1.028   0.224   1.792  1.00  0.00           C  
HETATM   59  O25 UNL     1       2.019   0.641   2.749  1.00  0.00           O  
HETATM   60  C33 UNL     1       1.531   1.777   3.389  1.00  0.00           C  
HETATM   61  C34 UNL     1       2.471   2.083   4.525  1.00  0.00           C  
HETATM   62  O26 UNL     1       3.769   2.322   4.033  1.00  0.00           O  
HETATM   63  C35 UNL     1       0.110   1.783   3.778  1.00  0.00           C  
HETATM   64  O27 UNL     1       0.061   1.309   5.125  1.00  0.00           O  
HETATM   65  C36 UNL     1      -0.848   0.914   3.040  1.00  0.00           C  
HETATM   66  O28 UNL     1      -1.976   0.628   3.725  1.00  0.00           O  
HETATM   67  C37 UNL     1      -3.185   0.573   3.067  1.00  0.00           C  
HETATM   68  C38 UNL     1      -3.389   1.941   2.378  1.00  0.00           C  
HETATM   69  O29 UNL     1      -4.424   2.054   1.652  1.00  0.00           O  
HETATM   70  O30 UNL     1      -2.542   2.984   2.517  1.00  0.00           O  
HETATM   71  C39 UNL     1      -4.271   0.520   4.123  1.00  0.00           C  
HETATM   72  C40 UNL     1      -5.522  -0.111   3.539  1.00  0.00           C  
HETATM   73  O31 UNL     1      -6.428  -0.314   4.546  1.00  0.00           O  
HETATM   74  C41 UNL     1      -5.032  -1.482   3.049  1.00  0.00           C  
HETATM   75  N3  UNL     1      -6.123  -2.386   2.877  1.00  0.00           N  
HETATM   76  C42 UNL     1      -6.365  -3.394   3.846  1.00  0.00           C  
HETATM   77  C43 UNL     1      -7.526  -4.342   3.637  1.00  0.00           C  
HETATM   78  O32 UNL     1      -5.665  -3.522   4.846  1.00  0.00           O  
HETATM   79  C44 UNL     1      -4.220  -1.183   1.823  1.00  0.00           C  
HETATM   80  C45 UNL     1      -3.675  -2.404   1.117  1.00  0.00           C  
HETATM   81  O33 UNL     1      -2.906  -2.011   0.004  1.00  0.00           O  
HETATM   82  C46 UNL     1      -4.646  -3.408   0.610  1.00  0.00           C  
HETATM   83  O34 UNL     1      -3.799  -4.460   0.070  1.00  0.00           O  
HETATM   84  C47 UNL     1      -5.495  -2.964  -0.548  1.00  0.00           C  
HETATM   85  O35 UNL     1      -4.724  -2.500  -1.616  1.00  0.00           O  
HETATM   86  O36 UNL     1      -3.160  -0.389   2.154  1.00  0.00           O  
HETATM   87  C48 UNL     1      -0.028  -0.372   2.650  1.00  0.00           C  
HETATM   88  O37 UNL     1      -0.782  -1.351   2.120  1.00  0.00           O  
HETATM   89  H1  UNL     1      -2.867  -0.414  -3.442  1.00  0.00           H  
HETATM   90  H2  UNL     1      -2.692   1.282  -3.014  1.00  0.00           H  
HETATM   91  H3  UNL     1      -2.894   0.059  -1.739  1.00  0.00           H  
HETATM   92  H4  UNL     1      -0.734   0.790  -0.657  1.00  0.00           H  
HETATM   93  H5  UNL     1       1.393  -0.636  -2.066  1.00  0.00           H  
HETATM   94  H6  UNL     1       2.415   2.116  -1.528  1.00  0.00           H  
HETATM   95  H7  UNL     1       1.719   3.570  -1.727  1.00  0.00           H  
HETATM   96  H8  UNL     1       2.652   4.069  -3.967  1.00  0.00           H  
HETATM   97  H9  UNL     1       0.390   3.902  -4.935  1.00  0.00           H  
HETATM   98  H10 UNL     1       3.090   5.696  -2.568  1.00  0.00           H  
HETATM   99  H11 UNL     1       1.840   7.783  -2.845  1.00  0.00           H  
HETATM  100  H12 UNL     1       2.259   6.994  -4.460  1.00  0.00           H  
HETATM  101  H13 UNL     1      -0.053   7.791  -4.166  1.00  0.00           H  
HETATM  102  H14 UNL     1      -0.053   4.818  -0.387  1.00  0.00           H  
HETATM  103  H15 UNL     1      -1.438   5.677   0.268  1.00  0.00           H  
HETATM  104  H16 UNL     1      -3.136   5.711  -1.967  1.00  0.00           H  
HETATM  105  H17 UNL     1      -3.062   4.223   0.013  1.00  0.00           H  
HETATM  106  H18 UNL     1      -4.662   4.615  -0.634  1.00  0.00           H  
HETATM  107  H19 UNL     1      -5.036   5.007   1.471  1.00  0.00           H  
HETATM  108  H20 UNL     1      -4.345   9.119  -0.420  1.00  0.00           H  
HETATM  109  H21 UNL     1      -4.995   7.987   1.768  1.00  0.00           H  
HETATM  110  H22 UNL     1      -2.960   7.716   1.883  1.00  0.00           H  
HETATM  111  H23 UNL     1      -2.117   9.685   1.949  1.00  0.00           H  
HETATM  112  H24 UNL     1      -1.310   8.608  -0.465  1.00  0.00           H  
HETATM  113  H25 UNL     1      -0.664   6.719   1.605  1.00  0.00           H  
HETATM  114  H26 UNL     1      -0.671   4.502  -3.304  1.00  0.00           H  
HETATM  115  H27 UNL     1      -1.091   3.180  -0.858  1.00  0.00           H  
HETATM  116  H28 UNL     1       4.760   0.307  -2.169  1.00  0.00           H  
HETATM  117  H29 UNL     1       4.513  -1.634  -3.250  1.00  0.00           H  
HETATM  118  H30 UNL     1       2.868  -1.977  -2.807  1.00  0.00           H  
HETATM  119  H31 UNL     1       1.483  -5.522  -0.889  1.00  0.00           H  
HETATM  120  H32 UNL     1       4.551  -4.887   0.204  1.00  0.00           H  
HETATM  121  H33 UNL     1       5.464  -3.386   0.286  1.00  0.00           H  
HETATM  122  H34 UNL     1       7.101  -5.047  -0.403  1.00  0.00           H  
HETATM  123  H35 UNL     1       6.709  -2.869  -1.746  1.00  0.00           H  
HETATM  124  H36 UNL     1       6.675  -6.399  -2.409  1.00  0.00           H  
HETATM  125  H37 UNL     1       4.249  -6.711  -0.553  1.00  0.00           H  
HETATM  126  H38 UNL     1       5.643  -9.784   0.616  1.00  0.00           H  
HETATM  127  H39 UNL     1       4.329  -8.595   0.750  1.00  0.00           H  
HETATM  128  H40 UNL     1       5.843  -8.467   1.808  1.00  0.00           H  
HETATM  129  H41 UNL     1       3.798  -5.867  -2.813  1.00  0.00           H  
HETATM  130  H42 UNL     1       6.245  -5.407  -4.495  1.00  0.00           H  
HETATM  131  H43 UNL     1       4.325  -5.280  -6.002  1.00  0.00           H  
HETATM  132  H44 UNL     1       4.904  -7.026  -5.967  1.00  0.00           H  
HETATM  133  H45 UNL     1       3.512  -8.421  -4.878  1.00  0.00           H  
HETATM  134  H46 UNL     1       5.793  -9.021  -5.258  1.00  0.00           H  
HETATM  135  H47 UNL     1       6.981  -7.825  -4.751  1.00  0.00           H  
HETATM  136  H48 UNL     1       5.021  -8.948  -2.938  1.00  0.00           H  
HETATM  137  H49 UNL     1       3.849  -0.649  -0.005  1.00  0.00           H  
HETATM  138  H50 UNL     1       3.784   1.618   0.732  1.00  0.00           H  
HETATM  139  H51 UNL     1       1.814   1.408   0.109  1.00  0.00           H  
HETATM  140  H52 UNL     1       0.768   1.235   1.372  1.00  0.00           H  
HETATM  141  H53 UNL     1       1.680   2.613   2.641  1.00  0.00           H  
HETATM  142  H54 UNL     1       2.195   3.031   5.053  1.00  0.00           H  
HETATM  143  H55 UNL     1       2.533   1.271   5.274  1.00  0.00           H  
HETATM  144  H56 UNL     1       4.169   1.520   3.637  1.00  0.00           H  
HETATM  145  H57 UNL     1      -0.295   2.803   3.863  1.00  0.00           H  
HETATM  146  H58 UNL     1       0.635   1.843   5.694  1.00  0.00           H  
HETATM  147  H59 UNL     1      -1.104   1.281   2.027  1.00  0.00           H  
HETATM  148  H60 UNL     1      -2.651   3.810   3.060  1.00  0.00           H  
HETATM  149  H61 UNL     1      -4.516   1.547   4.414  1.00  0.00           H  
HETATM  150  H62 UNL     1      -3.974  -0.051   4.998  1.00  0.00           H  
HETATM  151  H63 UNL     1      -5.913   0.423   2.669  1.00  0.00           H  
HETATM  152  H64 UNL     1      -6.933   0.509   4.731  1.00  0.00           H  
HETATM  153  H65 UNL     1      -4.353  -1.825   3.871  1.00  0.00           H  
HETATM  154  H66 UNL     1      -6.683  -2.299   1.994  1.00  0.00           H  
HETATM  155  H67 UNL     1      -8.229  -4.258   4.514  1.00  0.00           H  
HETATM  156  H68 UNL     1      -7.212  -5.391   3.601  1.00  0.00           H  
HETATM  157  H69 UNL     1      -8.086  -4.008   2.768  1.00  0.00           H  
HETATM  158  H70 UNL     1      -4.924  -0.705   1.094  1.00  0.00           H  
HETATM  159  H71 UNL     1      -2.982  -2.912   1.806  1.00  0.00           H  
HETATM  160  H72 UNL     1      -2.602  -1.092   0.224  1.00  0.00           H  
HETATM  161  H73 UNL     1      -5.219  -3.955   1.359  1.00  0.00           H  
HETATM  162  H74 UNL     1      -3.320  -4.086  -0.710  1.00  0.00           H  
HETATM  163  H75 UNL     1      -6.079  -3.846  -0.917  1.00  0.00           H  
HETATM  164  H76 UNL     1      -6.219  -2.182  -0.282  1.00  0.00           H  
HETATM  165  H77 UNL     1      -4.743  -1.486  -1.637  1.00  0.00           H  
HETATM  166  H78 UNL     1       0.400  -0.710   3.646  1.00  0.00           H  
HETATM  167  H79 UNL     1      -0.926  -2.143   2.695  1.00  0.00           H  
CONECT    1    2   89   90   91
CONECT    2    3    3    4
CONECT    4    5   92
CONECT    5    6   56   93
CONECT    6    7   30   94
CONECT    7    8
CONECT    8    9   28   95
CONECT    9   10   11   96
CONECT   10   97
CONECT   11   12   14   98
CONECT   12   13   99  100
CONECT   13  101
CONECT   14   15
CONECT   15   16   28  102
CONECT   16   17
CONECT   17   18   26  103
CONECT   18   19   21  104
CONECT   19   20  105  106
CONECT   20  107
CONECT   21   22
CONECT   22   23   24  108
CONECT   23  109
CONECT   24   25   26  110
CONECT   25  111
CONECT   26   27  112
CONECT   27  113
CONECT   28   29  114
CONECT   29  115
CONECT   30   31
CONECT   31   32   54  116
CONECT   32   33  117  118
CONECT   33   34
CONECT   34   35   38   53
CONECT   35   36   36   37
CONECT   37  119
CONECT   38   39  120  121
CONECT   39   40   41  122
CONECT   40  123
CONECT   41   42   46  124
CONECT   42   43  125
CONECT   43   44   45   45
CONECT   44  126  127  128
CONECT   46   47   53  129
CONECT   47   48   49  130
CONECT   48  131
CONECT   49   50   51  132
CONECT   50  133
CONECT   51   52  134  135
CONECT   52  136
CONECT   54   55   56  137
CONECT   55  138
CONECT   56   57  139
CONECT   57   58
CONECT   58   59   87  140
CONECT   59   60
CONECT   60   61   63  141
CONECT   61   62  142  143
CONECT   62  144
CONECT   63   64   65  145
CONECT   64  146
CONECT   65   66   87  147
CONECT   66   67
CONECT   67   68   71   86
CONECT   68   69   69   70
CONECT   70  148
CONECT   71   72  149  150
CONECT   72   73   74  151
CONECT   73  152
CONECT   74   75   79  153
CONECT   75   76  154
CONECT   76   77   78   78
CONECT   77  155  156  157
CONECT   79   80   86  158
CONECT   80   81   82  159
CONECT   81  160
CONECT   82   83   84  161
CONECT   83  162
CONECT   84   85  163  164
CONECT   85  165
CONECT   87   88  166
CONECT   88  167
END

HMDB0006594
     RDKit          3D
Disialyllacto-N-tetraose
167172  0  0  0  0  0  0  0  0999 V2000
   -2.3844    0.2465   -2.6759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9232    0.1292   -2.6836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3340   -0.2476   -3.7058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1979    0.4561   -1.4539 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2182    0.2701   -1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9304    1.4199   -2.2798 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1004    2.1645   -3.0324 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0501    3.4546   -2.6388 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7060    4.4518   -3.6275 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7858    4.7447   -4.6138 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9560    5.6760   -2.7339 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6449    6.9132   -3.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2874    6.9605   -3.7984 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2941    5.6813   -1.5677 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0237    5.2715   -1.4216 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9229    6.2746   -1.5709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7547    6.4670   -0.4782 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1631    6.1663   -0.9065 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8183    5.0546   -0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1790    5.4132    1.1661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9746    7.2639   -1.0481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0836    8.1036    0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2150    7.8137    0.8135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8724    8.1814    0.8736 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6808    9.5633    1.1727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5835    7.7675    0.2020 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6578    7.6472    1.2710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2495    4.0885   -2.3348 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2490    3.2792   -1.8386 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9900    0.7713   -2.9053 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6796   -0.0404   -2.0307 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7287   -1.5001   -2.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3750   -2.1805   -1.3488 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2200   -3.5851   -1.5315 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8210   -3.9495   -1.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9911   -3.0284   -0.9676 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2483   -5.1852   -1.4698 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1000   -4.1648   -0.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3177   -4.7255   -1.1020 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7401   -3.7932   -2.0394 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7885   -5.9579   -1.9055 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2120   -6.7885   -0.8783 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0102   -7.8188   -0.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4570   -8.6895    0.7960 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2007   -7.9563   -0.6139 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7888   -5.4098   -2.8921 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2245   -5.6868   -4.3380 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3475   -4.8521   -5.1267 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9448   -7.0923   -4.7765 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6341   -7.5173   -4.5353 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9166   -8.1588   -4.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9071   -8.7529   -3.2793 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7281   -4.0300   -2.7016 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4375    0.2196   -0.5661 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1550    1.3296   -0.1416 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9680    0.2998   -0.2124 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6083   -0.5049    0.8187 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0277    0.2240    1.7917 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0191    0.6415    2.7490 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5309    1.7769    3.3891 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4709    2.0827    4.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7686    2.3218    4.0334 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1096    1.7833    3.7784 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0609    1.3085    5.1246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8483    0.9141    3.0402 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9756    0.6279    3.7251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1847    0.5733    3.0665 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3887    1.9411    2.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4239    2.0543    1.6521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5423    2.9843    2.5175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2711    0.5202    4.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5219   -0.1108    3.5388 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4282   -0.3141    4.5459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0320   -1.4820    3.0490 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1228   -2.3858    2.8770 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3651   -3.3943    3.8463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5257   -4.3419    3.6367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6652   -3.5218    4.8464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2202   -1.1831    1.8226 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6750   -2.4041    1.1169 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9057   -2.0114    0.0041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6464   -3.4079    0.6101 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7986   -4.4600    0.0702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4947   -2.9641   -0.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7237   -2.5002   -1.6165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599   -0.3887    2.1536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0282   -0.3717    2.6503 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7821   -1.3507    2.1197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8673   -0.4143   -3.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6919    1.2816   -3.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8935    0.0595   -1.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7341    0.7897   -0.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3928   -0.6357   -2.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4148    2.1163   -1.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7191    3.5704   -1.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6518    4.0689   -3.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3899    3.9024   -4.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0904    5.6956   -2.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8399    7.7826   -2.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2586    6.9943   -4.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0533    7.7909   -4.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0531    4.8181   -0.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4380    5.6770    0.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1363    5.7115   -1.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0624    4.2233    0.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6619    4.6150   -0.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0363    5.0065    1.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3450    9.1187   -0.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9952    7.9869    1.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9599    7.7165    1.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1167    9.6854    1.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3102    8.6082   -0.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6637    6.7195    1.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6712    4.5017   -3.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0908    3.1804   -0.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7600    0.3066   -2.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5129   -1.6345   -3.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.9766   -2.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4827   -5.5222   -0.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5511   -4.8867    0.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4639   -3.3860    0.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1011   -5.0468   -0.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7088   -2.8685   -1.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6748   -6.3988   -2.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2485   -6.7109   -0.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6430   -9.7839    0.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3286   -8.5945    0.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8433   -8.4668    1.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7984   -5.8668   -2.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2448   -5.4067   -4.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3246   -5.2800   -6.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9039   -7.0264   -5.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5118   -8.4212   -4.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7928   -9.0210   -5.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9809   -7.8249   -4.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0206   -8.9483   -2.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8488   -0.6490   -0.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7842    1.6178    0.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8139    1.4079    0.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7677    1.2350    1.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6800    2.6128    2.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1948    3.0311    5.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5329    1.2706    5.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1687    1.5196    3.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2949    2.8027    3.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6355    1.8429    5.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1044    1.2810    2.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6513    3.8097    3.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5160    1.5468    4.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9743   -0.0513    4.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9128    0.4226    2.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9335    0.5088    4.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3532   -1.8250    3.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6829   -2.2994    1.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2294   -4.2577    4.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2116   -5.3907    3.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0858   -4.0076    2.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9240   -0.7045    1.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9819   -2.9119    1.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6021   -1.0921    0.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2188   -3.9552    1.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3196   -4.0858   -0.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0791   -3.8463   -0.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2193   -2.1818   -0.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7435   -1.4865   -1.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4000   -0.7097    3.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9264   -2.1433    2.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
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  9 11  1  0
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 12 13  1  0
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 15 16  1  0
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 15 28  1  0
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 56 57  1  0
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 58 59  1  0
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 72 73  1  0
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 80 81  1  0
 80 82  1  0
 82 83  1  0
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 26 17  1  0
  1 89  1  0
  1 90  1  0
  1 91  1  0
  4 92  1  0
  5 93  1  6
  6 94  1  1
  8 95  1  1
  9 96  1  6
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 15102  1  1
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 19106  1  0
 20107  1  0
 22108  1  0
 23109  1  0
 24110  1  1
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 28114  1  6
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 31116  1  1
 32117  1  0
 32118  1  0
 37119  1  0
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 38121  1  0
 39122  1  1
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 44126  1  0
 44127  1  0
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 46129  1  1
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 48131  1  0
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 51134  1  0
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 54137  1  1
 55138  1  0
 56139  1  1
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 60141  1  6
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 61143  1  0
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 70148  1  0
 71149  1  0
 71150  1  0
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 75154  1  0
 77155  1  0
 77156  1  0
 77157  1  0
 79158  1  6
 80159  1  1
 81160  1  0
 82161  1  1
 83162  1  0
 84163  1  0
 84164  1  0
 85165  1  0
 87166  1  1
 88167  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Di-N-acetylneuraminosyllacto-N-tetraose	HMDB
NeuAc-alpha-(2-3)-gal-beta-(1-3)-neuac-alpha-(2-6)-glcnac-beta-(1-3)-gal-beta-(1-4)-GLC	MeSH, HMDB
(2R,4S,5R,6R)-2-{[(2R,3S,4R,5R,6S)-4-{[(2R,3R,4S,5S,6R)-4-{[(2S,4S,5R,6R)-2-carboxy-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-4-yl]oxy}-3-hydroxy-5-[(1-hydroxyethylidene)amino]oxan-2-yl]methoxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate	Generator, HMDB
Disialyllacto-N-tetraose	MeSH

Chemical Formula

C₄₈H₇₉N₃O₃₇

Average Molecular Weight

1290.1388

Monoisotopic Molecular Weight

1289.439240557

IUPAC Name

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

Traditional Name

CAS Registry Number

61278-38-4

SMILES

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

InChI Identifier

InChI=1S/C48H79N3O37/c1-12(57)49-23-15(60)4-47(45(74)75,86-37(23)26(64)17(62)6-52)78-11-22-30(68)36(25(51-14(3)59)42(82-22)85-39-28(66)19(8-54)80-43(33(39)71)83-35-21(10-56)79-41(73)32(70)31(35)69)84-44-34(72)40(29(67)20(9-55)81-44)88-48(46(76)77)5-16(61)24(50-13(2)58)38(87-48)27(65)18(63)7-53/h15-44,52-56,60-73H,4-11H2,1-3H3,(H,49,57)(H,50,58)(H,51,59)(H,74,75)(H,76,77)/t15-,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-,47+,48-/m0/s1

InChI Key

FCIROHDMPFOSFG-LAVSNGQLSA-N

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
N-acyl-alpha-hexosamine
C-glucuronide
Glycosyl compound
C-glycosyl compound
O-glycosyl compound
Ketal
Dicarboxylic acid or derivatives
Pyran
Oxane
Acetamide
Hemiacetal
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Acetal
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Organoheterocyclic compound
Polyol
Alcohol
Organic oxide
Hydrocarbon derivative
Organic nitrogen compound
Organopnictogen compound
Primary alcohol
Carbonyl group
Organonitrogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Breast milk (PMID: 10683228)
Breast milk (HMDB: HMDB0006594)

Excreta

Biofluid or Excreta

Feces (PMID: 23210743)

Source

Endogenous

Endogenous (HMDB: HMDB0006594)

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular 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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	153 g/L	ALOGPS
logP	-2.6	ALOGPS
logP	-13	ChemAxon
logS	-0.93	ALOGPS
pKa (Strongest Acidic)	2.56	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	37	ChemAxon
Hydrogen Donor Count	24	ChemAxon
Polar Surface Area	647.8 Å²	ChemAxon
Rotatable Bond Count	25	ChemAxon
Refractivity	264.81 m³·mol⁻¹	ChemAxon
Polarizability	122.48 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

Predicted Chromatographic Properties

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Disialyllacto-N-tetraose 10V, Positive-QTOF	splash10-0089-0390000022-de52b83b24d5fb17bf50	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Disialyllacto-N-tetraose 20V, Positive-QTOF	splash10-001i-0411000329-71f0bb6caa39dc80046e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Disialyllacto-N-tetraose 40V, Positive-QTOF	splash10-01q9-3930001024-7b1e18284674410df5c6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Disialyllacto-N-tetraose 10V, Negative-QTOF	splash10-00dl-1591000000-ba1c5e527f93670ae0ef	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Disialyllacto-N-tetraose 20V, Negative-QTOF	splash10-0adi-7986000000-1bcbcecd9d3e813563ec	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Disialyllacto-N-tetraose 40V, Negative-QTOF	splash10-056r-6944300000-8019a244394b9a7c757d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Disialyllacto-N-tetraose 10V, Positive-QTOF	splash10-0fef-0190000012-e768ae8bf3bcdbe3e831	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Disialyllacto-N-tetraose 20V, Positive-QTOF	splash10-008a-1490000001-5d5e6d76513bf1ee03ff	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Disialyllacto-N-tetraose 40V, Positive-QTOF	splash10-0f6y-4590100010-eaca24f90f5ac9a8c252	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Disialyllacto-N-tetraose 10V, Negative-QTOF	splash10-0079-5290000000-d72945ba4045145cee51	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Disialyllacto-N-tetraose 20V, Negative-QTOF	splash10-00lr-2491000000-684fd54cef257ed58769	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Disialyllacto-N-tetraose 40V, Negative-QTOF	splash10-052g-9440000002-1a3c191b9187d65744a0	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Breast Milk
Feces

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Breast Milk	Detected and Quantified	254.9316949 +/-18.3244741 uM	Adult (>18 years old)	Female	Normal	10683228	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Newborn (0-30 days old)	Not Specified	Premature neonates	23210743	details

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB023991

KNApSAcK ID

Not Available

Chemspider ID

2342164

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3085216

PDB ID

Not Available

ChEBI ID

89907

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Shen Z, Warren CD, Newburg DS: High-performance capillary electrophoresis of sialylated oligosaccharides of human milk. Anal Biochem. 2000 Mar 1;279(1):37-45. [PubMed:10683228 ]
Sabharwal H, Nilsson B, Gronberg G, Chester MA, Dakour J, Sjoblad S, Lundblad A: Oligosaccharides from feces of preterm infants fed on breast milk. Arch Biochem Biophys. 1988 Sep;265(2):390-406. [PubMed:3421714 ]
Lemonnier M, Bourrillon R: Characterization and structure of a sialic acid-containing hexasaccharide isolated from human pregnancy urine. Carbohydr Res. 1976 Oct;51(1):99-106. [PubMed:1000529 ]
Koseki M, Tsurumi K: The isolation and characterization of a new sialic acid-containing oligosaccharide from human colostrum. Fukushima J Med Sci. 1969 May;15(3):79-83. [PubMed:5363606 ]
Lemonnier M, Fournet B, Bourrillon R: [Isolation and chemical characterization of a new sialyloligosaccharide in the urine of pregnant women]. C R Acad Sci Hebd Seances Acad Sci D. 1975 Jun 16;280(23):2705-7. [PubMed:809156 ]

Showing metabocard for Disialyllacto-N-tetraose (HMDB0006594)

MOL for HMDB0006594 (Disialyllacto-N-tetraose)

3D MOL for HMDB0006594 (Disialyllacto-N-tetraose)

3D SDF for HMDB0006594 (Disialyllacto-N-tetraose)

3D-SDF for HMDB0006594 (Disialyllacto-N-tetraose)

PDB for HMDB0006594 (Disialyllacto-N-tetraose)

3D PDB for HMDB0006594 (Disialyllacto-N-tetraose)

SMILES for HMDB0006594 (Disialyllacto-N-tetraose)

INCHI for HMDB0006594 (Disialyllacto-N-tetraose)

Structure for HMDB0006594 (Disialyllacto-N-tetraose)

3D Structure for HMDB0006594 (Disialyllacto-N-tetraose)

Predicted Kovats Retention Indices

MS/MS Spectra

NMR Spectra