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Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2007-05-25 09:39:28 UTC

Update Date

2021-09-14 15:18:17 UTC

HMDB ID

HMDB0006606

Secondary Accession Numbers

HMDB06606

Metabolite Identification

Common Name

3'-Sialyl-3-fucosyllactose

Description

3'-Sialyl-3-fucosyllactose is a sialylated oligosaccharide of human milk. Neutral milk oligosaccharides vary among individuals and over the course of lactation. 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 ).

Structure

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


  Mrv0541 02231220452D          

 56 58  0  0  1  0            999 V2000
    3.8588   -4.0728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5636   -4.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2874   -4.1058    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9922   -4.5346    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7160   -4.1386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3064   -3.2809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9732   -5.3594    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2494   -5.7553    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6780   -5.7882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5446   -5.3265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6590   -6.6130    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2305   -6.5801    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5067   -6.9761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3638   -7.0419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9352   -7.0089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6970   -4.9634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6555   -7.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0876   -6.6459    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7924   -7.0748    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1066   -5.8211    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8304   -5.4252    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8494   -4.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5352   -5.8540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5162   -6.6788    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7734   -7.8996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2210   -7.1077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9448   -6.7118    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6495   -7.1406    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9638   -5.8870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4018   -5.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2400   -6.2829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6876   -5.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2590   -5.4581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3924   -5.9199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6306   -7.9654    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3354   -8.3943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9067   -8.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3734   -6.7447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0781   -7.1736    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.8020   -6.7776    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0591   -7.9983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5067   -7.2065    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.7639   -8.4272    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.2305   -6.8106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7449   -9.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4877   -8.0313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.8210   -5.9529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1925   -8.4602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5732   -4.2045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8077   -7.5351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8877   -9.1861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8209   -5.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1161   -5.2936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8019   -6.5472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9393   -7.9001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3683   -7.9058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  1  0  0  0
  3  6  1  1  0  0  0
  7  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
  8 10  1  1  0  0  0
 11  9  1  0  0  0  0
 12  8  1  0  0  0  0
 12 13  1  6  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 11 15  1  0  0  0  0
  7 16  1  1  0  0  0
 11 17  1  1  0  0  0
 18 14  1  1  0  0  0
 19 18  1  0  0  0  0
 20 18  1  0  0  0  0
 21 20  1  0  0  0  0
 21 22  1  1  0  0  0
 23 21  1  0  0  0  0
 24 23  1  0  0  0  0
 19 25  1  6  0  0  0
 24 26  1  1  0  0  0
 19 24  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 27  1  0  0  0  0
 20 30  1  1  0  0  0
 27 31  1  1  0  0  0
 32 29  1  0  0  0  0
 29 33  1  6  0  0  0
 34 32  1  0  0  0  0
 35 28  1  0  0  0  0
 35 36  1  1  0  0  0
 37 35  1  0  0  0  0
 38 28  1  0  0  0  0
 39 38  1  1  0  0  0
 40 39  1  0  0  0  0
 41 39  1  0  0  0  0
 42 40  1  0  0  0  0
 43 41  1  0  0  0  0
 42 44  1  6  0  0  0
 43 45  1  6  0  0  0
 46 42  1  0  0  0  0
 43 46  1  0  0  0  0
 40 47  1  1  0  0  0
 46 48  1  6  0  0  0
 49 22  1  0  0  0  0
 28 50  1  1  0  0  0
 51 37  2  0  0  0  0
 52 10  1  0  0  0  0
 53 52  1  0  0  0  0
 54 52  2  0  0  0  0
 55 17  1  0  0  0  0
 56 17  2  0  0  0  0
M  END

HMDB0006606
     RDKit          3D
3'-Sialyl-3-fucosyllactose
102104  0  0  0  0  0  0  0  0999 V2000
   -8.9539    2.9550    0.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5395    2.6619    0.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6990    3.6028    0.4928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0832    1.3619    0.0438 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7185    1.0366   -0.2096 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4832    0.5206   -1.6101 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8900    1.5229   -2.4867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0555    0.1270   -1.8364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4087   -0.5411   -0.6601 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0266   -0.2099   -0.6965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3598   -0.5934   -1.8172 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9021    0.6093   -2.6549 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7256    1.7293   -1.8875 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3440    0.1676   -3.3868 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7098    1.1357   -4.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3628    1.3341   -5.3626 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4249    0.0129   -2.5734 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1416   -0.6858   -1.3967 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3494    0.0977   -0.2726 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324   -0.3090    0.4554 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1673   -0.6567    1.8818 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3989   -1.0405    2.4697 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2624   -1.8679    2.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7536   -2.9916    1.3994 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5753    0.7037    0.3599 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6426    0.2685    1.1241 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7845    0.0444    0.3638 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0509   -1.3211    0.3605 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1663   -1.6326   -0.4141 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8503   -1.3666   -1.8878 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4026   -0.9295    0.0337 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9029   -0.2134   -1.0765 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1455    0.0516    1.1563 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2334    0.8726    1.3948 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9492    0.8886    0.7599 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5662    1.6036    1.9135 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2005    2.0855    0.7557 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1098    2.6029    0.0327 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9098    2.2814    2.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8982    2.8524    2.5928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1643   -1.4022   -1.4413 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0370   -2.5080   -2.3087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6297   -1.9991   -0.7148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7163   -2.8711   -0.7220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9323   -2.5100   -0.7665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8194   -0.0652    0.5536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1668   -0.0173    0.7511 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4966    0.4633    2.1733 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9408    1.7344    2.2717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8455   -0.3966    3.2089 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4909   -0.4454    2.9757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4535   -1.7812    3.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8301   -2.4426    4.3567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5195    2.0843    1.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0842    3.7875    1.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4610    3.2844   -0.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7889    0.6071   -0.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0912    1.9390   -0.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1729   -0.3327   -1.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9824    1.1206   -3.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9789   -0.5221   -2.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5066    1.0625   -2.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9957   -1.1696   -2.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6502    0.8160   -3.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2339    2.0202   -1.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1138   -0.7946   -3.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0473    2.0699   -4.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5247    0.6549   -5.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7484    0.4544   -5.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9393   -1.4853   -1.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8595   -1.2238   -0.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7489    0.1480    2.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3334   -1.0782    3.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2057   -1.6609    1.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3318   -2.1149    3.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5074   -3.4000    1.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9114    0.7581   -0.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5155    0.2930   -0.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3248   -2.7262   -0.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2167   -0.3830   -2.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7594   -1.4780   -2.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3385   -2.1260   -2.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1764   -1.6473    0.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8812   -0.1911   -1.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9202   -0.4965    2.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9695    0.3795    1.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1818    1.6338   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4566    2.5735    1.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0419    2.8046    0.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3038    2.2914    0.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5947    1.9201    2.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2666   -1.8844   -0.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7791   -3.0147   -2.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2097   -3.2311   -1.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7352   -0.9251    0.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5905    0.5565    2.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8043    1.9206    3.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0039    0.0929    4.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0704   -1.1217    3.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1989   -2.3508    2.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5355   -1.7553    3.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4628   -2.6900    5.0718 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
  6  8  1  0
  8  9  1  0
  9 10  1  6
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 20 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
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 41 11  1  0
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 15 68  1  0
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 41 92  1  1
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 48 96  1  1
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 50 98  1  1
 51 99  1  0
 52100  1  0
 52101  1  0
 53102  1  0
M  END


  Mrv0541 02231220452D          

 56 58  0  0  1  0            999 V2000
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    4.5636   -4.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2874   -4.1058    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9922   -4.5346    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7160   -4.1386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3064   -3.2809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2494   -5.7553    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6780   -5.7882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5446   -5.3265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6590   -6.6130    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2305   -6.5801    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.9448   -6.7118    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6495   -7.1406    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9638   -5.8870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4018   -5.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2400   -6.2829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6876   -5.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2590   -5.4581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3354   -8.3943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.0591   -7.9983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5067   -7.2065    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.7639   -8.4272    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.2305   -6.8106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7449   -9.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4877   -8.0313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.8210   -5.9529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1925   -8.4602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5732   -4.2045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1161   -5.2936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8019   -6.5472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3683   -7.9058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  1  0  0  0
  3  6  1  1  0  0  0
  7  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
  8 10  1  1  0  0  0
 11  9  1  0  0  0  0
 12  8  1  0  0  0  0
 12 13  1  6  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 11 15  1  0  0  0  0
  7 16  1  1  0  0  0
 11 17  1  1  0  0  0
 18 14  1  1  0  0  0
 19 18  1  0  0  0  0
 20 18  1  0  0  0  0
 21 20  1  0  0  0  0
 21 22  1  1  0  0  0
 23 21  1  0  0  0  0
 24 23  1  0  0  0  0
 19 25  1  6  0  0  0
 24 26  1  1  0  0  0
 19 24  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 27  1  0  0  0  0
 20 30  1  1  0  0  0
 27 31  1  1  0  0  0
 32 29  1  0  0  0  0
 29 33  1  6  0  0  0
 34 32  1  0  0  0  0
 35 28  1  0  0  0  0
 35 36  1  1  0  0  0
 37 35  1  0  0  0  0
 38 28  1  0  0  0  0
 39 38  1  1  0  0  0
 40 39  1  0  0  0  0
 41 39  1  0  0  0  0
 42 40  1  0  0  0  0
 43 41  1  0  0  0  0
 42 44  1  6  0  0  0
 43 45  1  6  0  0  0
 46 42  1  0  0  0  0
 43 46  1  0  0  0  0
 40 47  1  1  0  0  0
 46 48  1  6  0  0  0
 49 22  1  0  0  0  0
 28 50  1  1  0  0  0
 51 37  2  0  0  0  0
 52 10  1  0  0  0  0
 53 52  1  0  0  0  0
 54 52  2  0  0  0  0
 55 17  1  0  0  0  0
 56 17  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0006606

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@]2(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O2)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]1O)([C@H](O)CO)[C@]([H])(O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H49NO23/c1-8-16(40)19(43)20(44)26(48-8)50-22(12(38)5-32)23(13(39)6-33)51-27-21(45)25(18(42)14(7-34)49-27)53-29(28(46)47)3-10(36)15(30-9(2)35)24(52-29)17(41)11(37)4-31/h5,8,10-27,31,33-34,36-45H,3-4,6-7H2,1-2H3,(H,30,35)(H,46,47)/t8-,10-,11+,12-,13+,14+,15+,16+,17+,18-,19+,20-,21+,22+,23+,24+,25-,26-,27-,29-/m0/s1

> <INCHI_KEY>
FNCPZGGSTQEGGK-DRSOAOOLSA-N

> <FORMULA>
C29H49NO23

> <MOLECULAR_WEIGHT>
779.6923

> <EXACT_MASS>
779.269536879

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
71.64335420765892

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.61

> <JCHEM_LOGP>
-8.465355834333334

> <ALOGPS_LOGS>
-0.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.506647171524554

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.837864782120152

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6558034012226317

> <JCHEM_POLAR_SURFACE_AREA>
401.84

> <JCHEM_REFRACTIVITY>
160.89980000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.93e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0006606
     RDKit          3D
3'-Sialyl-3-fucosyllactose
102104  0  0  0  0  0  0  0  0999 V2000
   -8.9539    2.9550    0.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5395    2.6619    0.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6990    3.6028    0.4928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0832    1.3619    0.0438 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7185    1.0366   -0.2096 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4832    0.5206   -1.6101 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8900    1.5229   -2.4867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0555    0.1270   -1.8364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4087   -0.5411   -0.6601 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0266   -0.2099   -0.6965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3598   -0.5934   -1.8172 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9021    0.6093   -2.6549 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7256    1.7293   -1.8875 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3440    0.1676   -3.3868 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7098    1.1357   -4.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3628    1.3341   -5.3626 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4249    0.0129   -2.5734 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1416   -0.6858   -1.3967 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3494    0.0977   -0.2726 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324   -0.3090    0.4554 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1673   -0.6567    1.8818 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3989   -1.0405    2.4697 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2624   -1.8679    2.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7536   -2.9916    1.3994 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5753    0.7037    0.3599 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6426    0.2685    1.1241 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7845    0.0444    0.3638 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0509   -1.3211    0.3605 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1663   -1.6326   -0.4141 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8503   -1.3666   -1.8878 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4026   -0.9295    0.0337 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9029   -0.2134   -1.0765 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1455    0.0516    1.1563 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2334    0.8726    1.3948 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9492    0.8886    0.7599 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5662    1.6036    1.9135 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2005    2.0855    0.7557 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1098    2.6029    0.0327 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9098    2.2814    2.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8982    2.8524    2.5928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1643   -1.4022   -1.4413 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0370   -2.5080   -2.3087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6297   -1.9991   -0.7148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7163   -2.8711   -0.7220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9323   -2.5100   -0.7665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8194   -0.0652    0.5536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1668   -0.0173    0.7511 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4966    0.4633    2.1733 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9408    1.7344    2.2717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8455   -0.3966    3.2089 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4909   -0.4454    2.9757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4535   -1.7812    3.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8301   -2.4426    4.3567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5195    2.0843    1.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0842    3.7875    1.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4610    3.2844   -0.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7889    0.6071   -0.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0912    1.9390   -0.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1729   -0.3327   -1.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9824    1.1206   -3.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9789   -0.5221   -2.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5066    1.0625   -2.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9957   -1.1696   -2.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6502    0.8160   -3.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2339    2.0202   -1.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1138   -0.7946   -3.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0473    2.0699   -4.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5247    0.6549   -5.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7484    0.4544   -5.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9393   -1.4853   -1.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8595   -1.2238   -0.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7489    0.1480    2.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3334   -1.0782    3.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2057   -1.6609    1.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3318   -2.1149    3.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5074   -3.4000    1.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9114    0.7581   -0.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5155    0.2930   -0.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3248   -2.7262   -0.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2167   -0.3830   -2.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7594   -1.4780   -2.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3385   -2.1260   -2.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1764   -1.6473    0.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8812   -0.1911   -1.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9202   -0.4965    2.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9695    0.3795    1.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1818    1.6338   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4566    2.5735    1.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0419    2.8046    0.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3038    2.2914    0.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5947    1.9201    2.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2666   -1.8844   -0.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7791   -3.0147   -2.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2097   -3.2311   -1.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7352   -0.9251    0.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5905    0.5565    2.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8043    1.9206    3.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0039    0.0929    4.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0704   -1.1217    3.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1989   -2.3508    2.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5355   -1.7553    3.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4628   -2.6900    5.0718 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
  6  8  1  0
  8  9  1  0
  9 10  1  6
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
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 21 23  1  0
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 29 31  1  0
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 31 33  1  0
 33 34  1  0
 33 35  1  0
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 25 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  2  0
 18 41  1  0
 41 42  1  0
  9 43  1  0
 43 44  2  0
 43 45  1  0
  9 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 47  5  1  0
 41 11  1  0
 35 27  1  0
  1 54  1  0
  1 55  1  0
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 31 83  1  1
 32 84  1  0
 33 85  1  1
 34 86  1  0
 35 87  1  6
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 37 89  1  6
 38 90  1  0
 39 91  1  0
 41 92  1  1
 42 93  1  0
 45 94  1  0
 47 95  1  6
 48 96  1  1
 49 97  1  0
 50 98  1  1
 51 99  1  0
 52100  1  0
 52101  1  0
 53102  1  0
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                                  
HETATM    1  O   UNK     0       7.203  -7.603   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       8.519  -8.403   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.870  -7.664   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.185  -8.465   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      12.537  -7.725   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       9.905  -6.124   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      11.150 -10.004   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.799 -10.743   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      12.466 -10.805   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0       8.483  -9.943   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      12.430 -12.344   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.764 -12.283   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       8.413 -13.022   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      13.746 -13.145   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      11.079 -13.083   0.000  0.00  0.00           C+0
HETATM   16  H   UNK     0      12.501  -9.265   0.000  0.00  0.00           H+0
HETATM   17  C   UNK     0      12.424 -13.982   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.097 -12.406   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      16.412 -13.206   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      15.132 -10.866   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.483 -10.127   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.519  -8.587   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      17.799 -10.927   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      17.764 -12.467   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      16.377 -14.746   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      19.079 -13.268   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      20.430 -12.529   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      21.746 -13.329   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      20.466 -10.989   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      13.817 -10.066   0.000  0.00  0.00           O+0
HETATM   31  H   UNK     0      19.115 -11.728   0.000  0.00  0.00           H+0
HETATM   32  C   UNK     0      21.817 -10.250   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      19.150 -10.188   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      23.132 -11.050   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      21.710 -14.869   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      23.026 -15.669   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      20.359 -15.608   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      23.097 -12.590   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      24.412 -13.391   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      25.764 -12.652   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      24.377 -14.930   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      27.079 -13.452   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      25.693 -15.731   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      28.430 -12.713   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      25.657 -17.270   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      27.044 -14.992   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      25.799 -11.112   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      28.359 -15.792   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      17.870  -7.848   0.000  0.00  0.00           O+0
HETATM   50  H   UNK     0      20.174 -14.066   0.000  0.00  0.00           H+0
HETATM   51  O   UNK     0      20.324 -17.147   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       7.132 -10.682   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       5.817  -9.881   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       7.097 -12.221   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      11.087 -14.747   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      13.754 -14.757   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    6                                                  
CONECT    4    3    5    7                                                  
CONECT    5    4                                                            
CONECT    6    3                                                            
CONECT    7    4    8    9   16                                             
CONECT    8    7   10   12                                                  
CONECT    9    7   11                                                       
CONECT   10    8   52                                                       
CONECT   11    9   14   15   17                                             
CONECT   12    8   13   15                                                  
CONECT   13   12                                                            
CONECT   14   11   18                                                       
CONECT   15   12   11                                                       
CONECT   16    7                                                            
CONECT   17   11   55   56                                                  
CONECT   18   14   19   20                                                  
CONECT   19   18   25   24                                                  
CONECT   20   18   21   30                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21   49                                                       
CONECT   23   21   24                                                       
CONECT   24   23   26   19                                                  
CONECT   25   19                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   29   31                                             
CONECT   28   27   35   38   50                                             
CONECT   29   27   32   33                                                  
CONECT   30   20                                                            
CONECT   31   27                                                            
CONECT   32   29   34                                                       
CONECT   33   29                                                            
CONECT   34   32                                                            
CONECT   35   28   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   51                                                       
CONECT   38   28   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39   42   47                                                  
CONECT   41   39   43                                                       
CONECT   42   40   44   46                                                  
CONECT   43   41   45   46                                                  
CONECT   44   42                                                            
CONECT   45   43                                                            
CONECT   46   42   43   48                                                  
CONECT   47   40                                                            
CONECT   48   46                                                            
CONECT   49   22                                                            
CONECT   50   28                                                            
CONECT   51   37                                                            
CONECT   52   10   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52                                                            
CONECT   55   17                                                            
CONECT   56   17                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  116    0
END

COMPND    HMDB0006606
HETATM    1  C1  UNL     1      -8.954   2.955   0.646  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.539   2.662   0.394  1.00  0.00           C  
HETATM    3  O1  UNL     1      -6.699   3.603   0.493  1.00  0.00           O  
HETATM    4  N1  UNL     1      -7.083   1.362   0.044  1.00  0.00           N  
HETATM    5  C3  UNL     1      -5.718   1.037  -0.210  1.00  0.00           C  
HETATM    6  C4  UNL     1      -5.483   0.521  -1.610  1.00  0.00           C  
HETATM    7  O2  UNL     1      -5.890   1.523  -2.487  1.00  0.00           O  
HETATM    8  C5  UNL     1      -4.056   0.127  -1.836  1.00  0.00           C  
HETATM    9  C6  UNL     1      -3.409  -0.541  -0.660  1.00  0.00           C  
HETATM   10  O3  UNL     1      -2.027  -0.210  -0.696  1.00  0.00           O  
HETATM   11  C7  UNL     1      -1.360  -0.593  -1.817  1.00  0.00           C  
HETATM   12  C8  UNL     1      -0.902   0.609  -2.655  1.00  0.00           C  
HETATM   13  O4  UNL     1      -0.726   1.729  -1.887  1.00  0.00           O  
HETATM   14  C9  UNL     1       0.344   0.168  -3.387  1.00  0.00           C  
HETATM   15  C10 UNL     1       0.710   1.136  -4.496  1.00  0.00           C  
HETATM   16  O5  UNL     1      -0.363   1.334  -5.363  1.00  0.00           O  
HETATM   17  O6  UNL     1       1.425   0.013  -2.573  1.00  0.00           O  
HETATM   18  C11 UNL     1       1.142  -0.686  -1.397  1.00  0.00           C  
HETATM   19  O7  UNL     1       1.349   0.098  -0.273  1.00  0.00           O  
HETATM   20  C12 UNL     1       2.432  -0.309   0.455  1.00  0.00           C  
HETATM   21  C13 UNL     1       2.167  -0.657   1.882  1.00  0.00           C  
HETATM   22  O8  UNL     1       3.399  -1.041   2.470  1.00  0.00           O  
HETATM   23  C14 UNL     1       1.262  -1.868   2.043  1.00  0.00           C  
HETATM   24  O9  UNL     1       1.754  -2.992   1.399  1.00  0.00           O  
HETATM   25  C15 UNL     1       3.575   0.704   0.360  1.00  0.00           C  
HETATM   26  O10 UNL     1       4.643   0.268   1.124  1.00  0.00           O  
HETATM   27  C16 UNL     1       5.784   0.044   0.364  1.00  0.00           C  
HETATM   28  O11 UNL     1       6.051  -1.321   0.360  1.00  0.00           O  
HETATM   29  C17 UNL     1       7.166  -1.633  -0.414  1.00  0.00           C  
HETATM   30  C18 UNL     1       6.850  -1.367  -1.888  1.00  0.00           C  
HETATM   31  C19 UNL     1       8.403  -0.930   0.034  1.00  0.00           C  
HETATM   32  O12 UNL     1       8.903  -0.213  -1.076  1.00  0.00           O  
HETATM   33  C20 UNL     1       8.146   0.052   1.156  1.00  0.00           C  
HETATM   34  O13 UNL     1       9.233   0.873   1.395  1.00  0.00           O  
HETATM   35  C21 UNL     1       6.949   0.889   0.760  1.00  0.00           C  
HETATM   36  O14 UNL     1       6.566   1.604   1.914  1.00  0.00           O  
HETATM   37  C22 UNL     1       3.200   2.086   0.756  1.00  0.00           C  
HETATM   38  O15 UNL     1       2.110   2.603   0.033  1.00  0.00           O  
HETATM   39  C23 UNL     1       2.910   2.281   2.193  1.00  0.00           C  
HETATM   40  O16 UNL     1       1.898   2.852   2.593  1.00  0.00           O  
HETATM   41  C24 UNL     1      -0.164  -1.402  -1.441  1.00  0.00           C  
HETATM   42  O17 UNL     1      -0.037  -2.508  -2.309  1.00  0.00           O  
HETATM   43  C25 UNL     1      -3.630  -1.999  -0.715  1.00  0.00           C  
HETATM   44  O18 UNL     1      -2.716  -2.871  -0.722  1.00  0.00           O  
HETATM   45  O19 UNL     1      -4.932  -2.510  -0.766  1.00  0.00           O  
HETATM   46  O20 UNL     1      -3.819  -0.065   0.554  1.00  0.00           O  
HETATM   47  C26 UNL     1      -5.167  -0.017   0.751  1.00  0.00           C  
HETATM   48  C27 UNL     1      -5.497   0.463   2.173  1.00  0.00           C  
HETATM   49  O21 UNL     1      -4.941   1.734   2.272  1.00  0.00           O  
HETATM   50  C28 UNL     1      -4.845  -0.397   3.209  1.00  0.00           C  
HETATM   51  O22 UNL     1      -3.491  -0.445   2.976  1.00  0.00           O  
HETATM   52  C29 UNL     1      -5.453  -1.781   3.302  1.00  0.00           C  
HETATM   53  O23 UNL     1      -4.830  -2.443   4.357  1.00  0.00           O  
HETATM   54  H1  UNL     1      -9.519   2.084   1.049  1.00  0.00           H  
HETATM   55  H2  UNL     1      -9.084   3.788   1.369  1.00  0.00           H  
HETATM   56  H3  UNL     1      -9.461   3.284  -0.290  1.00  0.00           H  
HETATM   57  H4  UNL     1      -7.789   0.607  -0.030  1.00  0.00           H  
HETATM   58  H5  UNL     1      -5.091   1.939  -0.070  1.00  0.00           H  
HETATM   59  H6  UNL     1      -6.173  -0.333  -1.757  1.00  0.00           H  
HETATM   60  H7  UNL     1      -5.982   1.121  -3.388  1.00  0.00           H  
HETATM   61  H8  UNL     1      -3.979  -0.522  -2.716  1.00  0.00           H  
HETATM   62  H9  UNL     1      -3.507   1.063  -2.057  1.00  0.00           H  
HETATM   63  H10 UNL     1      -1.996  -1.170  -2.544  1.00  0.00           H  
HETATM   64  H11 UNL     1      -1.650   0.816  -3.426  1.00  0.00           H  
HETATM   65  H12 UNL     1       0.234   2.020  -1.896  1.00  0.00           H  
HETATM   66  H13 UNL     1       0.114  -0.795  -3.879  1.00  0.00           H  
HETATM   67  H14 UNL     1       1.047   2.070  -4.021  1.00  0.00           H  
HETATM   68  H15 UNL     1       1.525   0.655  -5.081  1.00  0.00           H  
HETATM   69  H16 UNL     1      -0.748   0.454  -5.587  1.00  0.00           H  
HETATM   70  H17 UNL     1       1.939  -1.485  -1.376  1.00  0.00           H  
HETATM   71  H18 UNL     1       2.860  -1.224  -0.072  1.00  0.00           H  
HETATM   72  H19 UNL     1       1.749   0.148   2.478  1.00  0.00           H  
HETATM   73  H20 UNL     1       3.333  -1.078   3.440  1.00  0.00           H  
HETATM   74  H21 UNL     1       0.206  -1.661   1.876  1.00  0.00           H  
HETATM   75  H22 UNL     1       1.332  -2.115   3.148  1.00  0.00           H  
HETATM   76  H23 UNL     1       2.507  -3.400   1.905  1.00  0.00           H  
HETATM   77  H24 UNL     1       3.911   0.758  -0.724  1.00  0.00           H  
HETATM   78  H25 UNL     1       5.516   0.293  -0.694  1.00  0.00           H  
HETATM   79  H26 UNL     1       7.325  -2.726  -0.312  1.00  0.00           H  
HETATM   80  H27 UNL     1       7.217  -0.383  -2.194  1.00  0.00           H  
HETATM   81  H28 UNL     1       5.759  -1.478  -2.082  1.00  0.00           H  
HETATM   82  H29 UNL     1       7.339  -2.126  -2.544  1.00  0.00           H  
HETATM   83  H30 UNL     1       9.176  -1.647   0.303  1.00  0.00           H  
HETATM   84  H31 UNL     1       9.881  -0.191  -1.065  1.00  0.00           H  
HETATM   85  H32 UNL     1       7.920  -0.497   2.093  1.00  0.00           H  
HETATM   86  H33 UNL     1       9.969   0.379   1.838  1.00  0.00           H  
HETATM   87  H34 UNL     1       7.182   1.634  -0.002  1.00  0.00           H  
HETATM   88  H35 UNL     1       6.457   2.574   1.729  1.00  0.00           H  
HETATM   89  H36 UNL     1       4.042   2.805   0.503  1.00  0.00           H  
HETATM   90  H37 UNL     1       1.304   2.291   0.540  1.00  0.00           H  
HETATM   91  H38 UNL     1       3.595   1.920   2.945  1.00  0.00           H  
HETATM   92  H39 UNL     1      -0.267  -1.884  -0.423  1.00  0.00           H  
HETATM   93  H40 UNL     1       0.779  -3.015  -2.139  1.00  0.00           H  
HETATM   94  H41 UNL     1      -5.210  -3.231  -1.403  1.00  0.00           H  
HETATM   95  H42 UNL     1      -5.735  -0.925   0.562  1.00  0.00           H  
HETATM   96  H43 UNL     1      -6.590   0.557   2.310  1.00  0.00           H  
HETATM   97  H44 UNL     1      -4.804   1.921   3.253  1.00  0.00           H  
HETATM   98  H45 UNL     1      -5.004   0.093   4.195  1.00  0.00           H  
HETATM   99  H46 UNL     1      -3.070  -1.122   3.565  1.00  0.00           H  
HETATM  100  H47 UNL     1      -5.199  -2.351   2.373  1.00  0.00           H  
HETATM  101  H48 UNL     1      -6.536  -1.755   3.446  1.00  0.00           H  
HETATM  102  H49 UNL     1      -5.463  -2.690   5.072  1.00  0.00           H  
CONECT    1    2   54   55   56
CONECT    2    3    3    4
CONECT    4    5   57
CONECT    5    6   47   58
CONECT    6    7    8   59
CONECT    7   60
CONECT    8    9   61   62
CONECT    9   10   43   46
CONECT   10   11
CONECT   11   12   41   63
CONECT   12   13   14   64
CONECT   13   65
CONECT   14   15   17   66
CONECT   15   16   67   68
CONECT   16   69
CONECT   17   18
CONECT   18   19   41   70
CONECT   19   20
CONECT   20   21   25   71
CONECT   21   22   23   72
CONECT   22   73
CONECT   23   24   74   75
CONECT   24   76
CONECT   25   26   37   77
CONECT   26   27
CONECT   27   28   35   78
CONECT   28   29
CONECT   29   30   31   79
CONECT   30   80   81   82
CONECT   31   32   33   83
CONECT   32   84
CONECT   33   34   35   85
CONECT   34   86
CONECT   35   36   87
CONECT   36   88
CONECT   37   38   39   89
CONECT   38   90
CONECT   39   40   40   91
CONECT   41   42   92
CONECT   42   93
CONECT   43   44   44   45
CONECT   45   94
CONECT   46   47
CONECT   47   48   95
CONECT   48   49   50   96
CONECT   49   97
CONECT   50   51   52   98
CONECT   51   99
CONECT   52   53  100  101
CONECT   53  102
END

HMDB0006606
     RDKit          3D
3'-Sialyl-3-fucosyllactose
102104  0  0  0  0  0  0  0  0999 V2000
   -8.9539    2.9550    0.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5395    2.6619    0.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6990    3.6028    0.4928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0832    1.3619    0.0438 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7185    1.0366   -0.2096 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4832    0.5206   -1.6101 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8900    1.5229   -2.4867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0555    0.1270   -1.8364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4087   -0.5411   -0.6601 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0266   -0.2099   -0.6965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3598   -0.5934   -1.8172 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9021    0.6093   -2.6549 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7256    1.7293   -1.8875 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3440    0.1676   -3.3868 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7098    1.1357   -4.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3628    1.3341   -5.3626 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4249    0.0129   -2.5734 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1416   -0.6858   -1.3967 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3494    0.0977   -0.2726 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324   -0.3090    0.4554 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1673   -0.6567    1.8818 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3989   -1.0405    2.4697 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2624   -1.8679    2.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7536   -2.9916    1.3994 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5753    0.7037    0.3599 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6426    0.2685    1.1241 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7845    0.0444    0.3638 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0509   -1.3211    0.3605 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1663   -1.6326   -0.4141 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8503   -1.3666   -1.8878 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4026   -0.9295    0.0337 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9029   -0.2134   -1.0765 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1455    0.0516    1.1563 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2334    0.8726    1.3948 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9492    0.8886    0.7599 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5662    1.6036    1.9135 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2005    2.0855    0.7557 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1098    2.6029    0.0327 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9098    2.2814    2.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8982    2.8524    2.5928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1643   -1.4022   -1.4413 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0370   -2.5080   -2.3087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6297   -1.9991   -0.7148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7163   -2.8711   -0.7220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9323   -2.5100   -0.7665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8194   -0.0652    0.5536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1668   -0.0173    0.7511 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4966    0.4633    2.1733 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9408    1.7344    2.2717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8455   -0.3966    3.2089 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4909   -0.4454    2.9757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4535   -1.7812    3.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8301   -2.4426    4.3567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5195    2.0843    1.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0842    3.7875    1.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4610    3.2844   -0.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7889    0.6071   -0.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0912    1.9390   -0.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1729   -0.3327   -1.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9824    1.1206   -3.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9789   -0.5221   -2.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5066    1.0625   -2.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9957   -1.1696   -2.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6502    0.8160   -3.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2339    2.0202   -1.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1138   -0.7946   -3.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0473    2.0699   -4.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5247    0.6549   -5.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7484    0.4544   -5.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9393   -1.4853   -1.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8595   -1.2238   -0.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7489    0.1480    2.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3334   -1.0782    3.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2057   -1.6609    1.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3318   -2.1149    3.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5074   -3.4000    1.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9114    0.7581   -0.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5155    0.2930   -0.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3248   -2.7262   -0.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2167   -0.3830   -2.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7594   -1.4780   -2.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3385   -2.1260   -2.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1764   -1.6473    0.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8812   -0.1911   -1.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9202   -0.4965    2.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9695    0.3795    1.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1818    1.6338   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4566    2.5735    1.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0419    2.8046    0.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3038    2.2914    0.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5947    1.9201    2.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2666   -1.8844   -0.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7791   -3.0147   -2.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2097   -3.2311   -1.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7352   -0.9251    0.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5905    0.5565    2.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8043    1.9206    3.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0039    0.0929    4.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0704   -1.1217    3.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1989   -2.3508    2.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5355   -1.7553    3.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4628   -2.6900    5.0718 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
  6  8  1  0
  8  9  1  0
  9 10  1  6
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 20 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 25 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  2  0
 18 41  1  0
 41 42  1  0
  9 43  1  0
 43 44  2  0
 43 45  1  0
  9 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 47  5  1  0
 41 11  1  0
 35 27  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  4 57  1  0
  5 58  1  6
  6 59  1  6
  7 60  1  0
  8 61  1  0
  8 62  1  0
 11 63  1  6
 12 64  1  6
 13 65  1  0
 14 66  1  6
 15 67  1  0
 15 68  1  0
 16 69  1  0
 18 70  1  1
 20 71  1  6
 21 72  1  1
 22 73  1  0
 23 74  1  0
 23 75  1  0
 24 76  1  0
 25 77  1  6
 27 78  1  6
 29 79  1  6
 30 80  1  0
 30 81  1  0
 30 82  1  0
 31 83  1  1
 32 84  1  0
 33 85  1  1
 34 86  1  0
 35 87  1  6
 36 88  1  0
 37 89  1  6
 38 90  1  0
 39 91  1  0
 41 92  1  1
 42 93  1  0
 45 94  1  0
 47 95  1  6
 48 96  1  1
 49 97  1  0
 50 98  1  1
 51 99  1  0
 52100  1  0
 52101  1  0
 53102  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3-Sialyl-3-fucosyllactose	HMDB
O-(N-Acetyl-alpha-neuraminosyl)-(2->3)-O-beta-D-galactopyranosyl-(1->4)-O-[6-deoxy-alpha-L-galactopyranosyl-(1->3)]-D-glucose	HMDB
O-(N-Acetyl-alpha-neuraminosyl)-(2->3)-O-beta-delta-galactopyranosyl-(1->4)-O-[6-deoxy-alpha-L-galactopyranosyl-(1->3)]-delta-glucose	HMDB
(2S,4S,5R,6R)-2-{[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3R,4R,5R)-1,2,5-trihydroxy-6-oxo-4-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}hexan-3-yl]oxy}oxan-4-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate	Generator, HMDB

Chemical Formula

C₂₉H₄₉NO₂₃

Average Molecular Weight

779.6923

Monoisotopic Molecular Weight

779.269536879

IUPAC Name

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

Traditional Name

CAS Registry Number

122560-33-2

SMILES

[H][C@@](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@]2(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O2)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]1O)([C@H](O)CO)[C@]([H])(O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)C=O

InChI Identifier

InChI=1S/C29H49NO23/c1-8-16(40)19(43)20(44)26(48-8)50-22(12(38)5-32)23(13(39)6-33)51-27-21(45)25(18(42)14(7-34)49-27)53-29(28(46)47)3-10(36)15(30-9(2)35)24(52-29)17(41)11(37)4-31/h5,8,10-27,31,33-34,36-45H,3-4,6-7H2,1-2H3,(H,30,35)(H,46,47)/t8-,10-,11+,12-,13+,14+,15+,16+,17+,18-,19+,20-,21+,22+,23+,24+,25-,26-,27-,29-/m0/s1

InChI Key

FNCPZGGSTQEGGK-DRSOAOOLSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Oligosaccharides

Alternative Parents

Substituents

Oligosaccharide
Fatty acyl glycoside
N-acyl-alpha-hexosamine
Alkyl glycoside
Glycosyl compound
O-glycosyl compound
Cyclitol or derivatives
Beta-hydroxy aldehyde
Fatty acyl
Oxane
Alpha-hydroxyaldehyde
Dialkyl peroxide
Secondary alcohol
Polyol
Carboximidic acid
Carboximidic acid derivative
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organoheterocyclic compound
Oxacycle
Acetal
Organic nitrogen compound
Organonitrogen compound
Primary alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Aldehyde
Alcohol
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 (HMDB: HMDB0006606)
Breast milk (PMID: 10683228)

Source

Endogenous

Endogenous (HMDB: HMDB0006606)

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	79.3 g/L	ALOGPS
logP	-2.6	ALOGPS
logP	-8.5	ChemAxon
logS	-0.99	ALOGPS
pKa (Strongest Acidic)	2.84	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	23	ChemAxon
Hydrogen Donor Count	15	ChemAxon
Polar Surface Area	401.84 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	160.9 m³·mol⁻¹	ChemAxon
Polarizability	71.64 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	248.673	30932474
DeepCCS	[M-H]-	246.949	30932474
DeepCCS	[M-2H]-	280.982	30932474
DeepCCS	[M+Na]+	254.925	30932474
AllCCS	[M+H]+	256.1	32859911
AllCCS	[M+H-H2O]+	256.1	32859911
AllCCS	[M+NH4]+	256.1	32859911
AllCCS	[M+Na]+	256.1	32859911
AllCCS	[M-H]-	259.5	32859911
AllCCS	[M+Na-2H]-	262.4	32859911
AllCCS	[M+HCOO]-	265.6	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	1.88 minutes	32390414
Predicted by Siyang on May 30, 2022	13.7663 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	8.89 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	574.4 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1051.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	242.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	26.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	208.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	102.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	413.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	364.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	976.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	786.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	131.0 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1354.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	312.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	458.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	628.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	604.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	734.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3'-Sialyl-3-fucosyllactose	[H][C@@](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@]2(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O2)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]1O)([C@H](O)CO)[C@]([H])(O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)C=O	4210.8	Standard polar	33892256
3'-Sialyl-3-fucosyllactose	[H][C@@](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@]2(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O2)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]1O)([C@H](O)CO)[C@]([H])(O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)C=O	5059.2	Standard non polar	33892256
3'-Sialyl-3-fucosyllactose	[H][C@@](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@]2(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O2)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]1O)([C@H](O)CO)[C@]([H])(O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)C=O	5780.6	Semi standard non polar	33892256

Spectra

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Breast Milk

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	150.17 +/-13.48 uM	Adult (>18 years old)	Female	Normal	10683228	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB023999

KNApSAcK ID

Not Available

Chemspider ID

30776584

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53477869

PDB ID

Not Available

ChEBI ID

88442

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Dinh, Quang; Weng, Nan-Ping; Kiso, Makoto; Ishida, Hideharu; Hasegawa, Akira; Marcus, Donald M. High affinity antibodies against Lex and sialyl Lex from a phage display library. Journal of Immunology (1996), 157(2), 732-738.

Material Safety Data Sheet (MSDS)

Download (PDF)

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 ]

Showing metabocard for 3'-Sialyl-3-fucosyllactose (HMDB0006606)

MOL for HMDB0006606 (3'-Sialyl-3-fucosyllactose)

3D MOL for HMDB0006606 (3'-Sialyl-3-fucosyllactose)

3D SDF for HMDB0006606 (3'-Sialyl-3-fucosyllactose)

3D-SDF for HMDB0006606 (3'-Sialyl-3-fucosyllactose)

PDB for HMDB0006606 (3'-Sialyl-3-fucosyllactose)

3D PDB for HMDB0006606 (3'-Sialyl-3-fucosyllactose)

SMILES for HMDB0006606 (3'-Sialyl-3-fucosyllactose)

INCHI for HMDB0006606 (3'-Sialyl-3-fucosyllactose)

Structure for HMDB0006606 (3'-Sialyl-3-fucosyllactose)

3D Structure for HMDB0006606 (3'-Sialyl-3-fucosyllactose)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized