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Showing metabocard for Sialyl Lewisa penta (HMDB0006605)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2007-05-25 09:33:05 UTC
Update Date2021-09-14 15:40:22 UTC
HMDB IDHMDB0006605
Secondary Accession Numbers
  • HMDB06605
Metabolite Identification
Common NameSialyl Lewisa penta
Description

Sialyl Lewisa pentasaccharide is a human E-selectin (endothelial adhesion molecule) ligand. The cell adhesion molecule E-selectin, which is expressed on cytokine-stimulated endothelial cells, binds to neutrophils, monocytes, and a subpopulation of memory T-cells. This protein has an established role at the initial stepins the recruitment of leukocytes to sites of inflammation, and there is also much interest in the part that it plays in the hematogenous spread of cancer cells. Interference with selectin binding results in inhibition of the later steps that promote leukocyte extravasation. There is therefore much interest in defining the ligands that support adhesion, as a lead to design of adhesion inhibitors that may serve as drugs for the treatment of disorders of inflammation and for minimizing risk of metastasis during surgical resections of tumors.

As predicted from the presence of a lectin-like module at the amino-terminal endof the extracellular domain, E-selectin is a carbohydrate-binding protein. The established ligands for E-selectin include a family of blood group-related fucooligosaccharides that occur as differentiation antigens of granulocytes and monocytes (Lex and 3'-sialyl-Lex) and of epithelial tumors (Lea and 3'-sialyl-Lea). Adhesion to the sialyl antigens is substantially greater than to the asialo analogues (PMID:7507478 )

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Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0006605 (Sialyl Lewis<sup>a</sup> penta)

  Mrv0541 06301311392D          

 78 82  0  0  0  0            999 V2000
   -0.2007    4.5136    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2007    3.6886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5137    3.2761    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2282    3.6886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2282    4.5136    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5137    4.9261    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5137    2.4511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2282    2.0386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2282    1.2136    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9427    0.8011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6571    1.2136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6571    2.0386    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9427    2.4511    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0252    3.3586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3716    2.4511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0861    2.0386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9427    4.9261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9177   -0.0320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2032   -0.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4887   -0.0320    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2257   -0.4445    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2257   -1.2695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4887   -1.6820    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2032   -1.2695    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9177   -1.6820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7755   -0.0320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3466   -2.5070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5548    1.4612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9152    4.1011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6297    4.5136    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3442    4.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0586    4.5136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9152    3.2761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2032   -2.9195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9402   -0.0320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6547   -0.4445    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3692   -0.0320    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0836   -0.4445    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0836   -1.2695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3692   -1.6820    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.3178   -4.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6157   -3.7097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8189   -1.7111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4723   -3.7938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3460    0.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4886    0.7930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9403    0.7930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2258    1.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2259    2.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2776    2.5726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7749    3.1130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5989    1.6949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5136    5.7511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9153    5.7511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2008    6.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2009    6.9886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2228   -2.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2471   -1.7532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  1  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
 13 14  1  1  0  0  0
 12 15  1  1  0  0  0
 15 16  1  0  0  0  0
  5 17  1  1  0  0  0
 10 18  1  1  0  0  0
 18 19  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
 24 25  1  6  0  0  0
 26 25  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  1  0  0  0
 28 33  1  1  0  0  0
 27 34  1  6  0  0  0
  9 35  1  6  0  0  0
  1 36  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 37 40  1  1  0  0  0
 36 41  1  6  0  0  0
 23 42  1  1  0  0  0
 42 43  1  0  0  0  0
 21 44  1  1  0  0  0
 45 44  1  6  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 45  1  0  0  0  0
 50 51  1  1  0  0  0
 47 52  1  6  0  0  0
 49 53  1  6  0  0  0
 46 54  1  6  0  0  0
 52 55  1  0  0  0  0
 56 53  1  6  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 58 59  1  0  0  0  0
 57 60  1  1  0  0  0
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 61 62  1  0  0  0  0
 58 63  1  1  0  0  0
 59 64  1  1  0  0  0
 30 65  1  1  0  0  0
 20 66  1  6  0  0  0
  3 70  1  6  0  0  0
  6 73  1  6  0  0  0
 59 77  1  0  0  0  0
 66 68  1  0  0  0  0
 67 68  2  0  0  0  0
 68 69  1  0  0  0  0
 70 71  2  0  0  0  0
 70 72  1  0  0  0  0
 73 75  1  0  0  0  0
 74 75  2  0  0  0  0
 75 76  1  0  0  0  0
 77 78  2  0  0  0  0
M  STY  5   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP
M  SAL   1  1  65
M  SBL   1  1  69
M  SMT   1 Me
M  SAP   1  1  65  30  1
M  SCL   1 CXN
M  SDS EXP  1   1
M  SAL   2  4  66  67  68  69
M  SBL   2  1  70
M  SMT   2 NHAc
M  SAP   2  1  66  20  1
M  SCL   2 CXN
M  SDS EXP  1   2
M  SAL   3  3  70  71  72
M  SBL   3  1  71
M  SMT   3 CO2H
M  SAP   3  1  70   3  1
M  SCL   3 CXN
M  SDS EXP  1   3
M  SAL   4  4  73  74  75  76
M  SBL   4  1  72
M  SMT   4 NHAc
M  SAP   4  1  73   6  1
M  SCL   4 CXN
M  SDS EXP  1   4
M  SAL   5  2  77  78
M  SBL   5  1  73
M  SMT   5 CHO
M  SAP   5  1  77  59  1
M  SCL   5 CXN
M  SDS EXP  1   5
M  END
Download

3D MOL for HMDB0006605 (Sialyl Lewis<sup>a</sup> penta)

HMDB0006605
     RDKit          3D
Sialyl Lewis<sup>a</sup> penta
150154  0  0  0  0  0  0  0  0999 V2000
    4.1103   -4.9233   -0.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3629   -3.6444   -0.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9425   -2.5885   -0.4252 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0252   -3.6221    0.3448 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3271   -2.3925    0.4290 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2622   -1.8891    1.9663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8310   -0.7162    2.0578 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7729    0.5423    2.0295 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1864    0.9899    3.4028 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6362    2.2878    3.2440 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5368    2.9833    4.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0103    4.3252    4.4932 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9793    3.0522    2.1373 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9509    4.3996    2.6097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4375    2.6705    1.8572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8943    3.0925    0.6748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8052    4.0792    0.5110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0475    3.8379    1.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2124    2.8687    2.0774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0545    4.7710    1.2374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1465    4.1573   -0.9432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0278    5.3256   -1.2839 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0019    5.4646   -2.6715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5238    6.5989   -0.6757 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6840    7.4982   -0.5281 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8843    8.5823   -1.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0497    9.4619   -1.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0887    8.7709   -2.3470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8432    6.4376    0.6338 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8506    7.5702    0.8782 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4415    8.7942    0.5242 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5001    7.4304    0.2859 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2612    8.5179    0.8589 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6130    7.6860   -1.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0567    8.9121   -1.5750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2694    5.2644    0.9602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5818    1.1621    2.0133 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4395    0.6401    1.0616 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5107   -2.9757    2.6757 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2129   -4.1523    2.7790 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2691   -4.7994    3.9644 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5557   -4.7819    4.5001 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6246   -5.3721    5.7495 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0591   -4.5367    6.8735 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1119   -6.8003    5.7692 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0003   -6.9003    6.5761 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7820   -7.2110    4.3207 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2894   -8.4946    4.3653 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7275   -6.2258    3.8807 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2563   -6.4964    2.6004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7471   -3.3024    1.8351 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9808   -3.3957    2.7037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8914   -4.3780    3.6701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9867   -2.2651    0.9374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0418   -2.4886   -0.1302 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1922   -1.6908   -1.1913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7757   -1.9582   -2.3576 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3665   -0.6832   -2.8901 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0289    0.0410   -1.8835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3936    0.2571   -3.5080 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6730    0.8150   -2.6338 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2157    1.3473   -1.4396 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0006605 (Sialyl Lewis<sup>a</sup> penta)

  Mrv0541 06301311392D          

 78 82  0  0  0  0            999 V2000
   -0.2007    4.5136    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.5137    3.2761    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2282    3.6886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2282    4.5136    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5137    4.9261    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5137    2.4511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2282    2.0386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2282    1.2136    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9427    0.8011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6571    1.2136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0252    3.3586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3178   -4.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6157   -3.7097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3460    0.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4886    0.7930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9403    0.7930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2258    1.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2259    2.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2776    2.5726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7749    3.1130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5989    1.6949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5136    5.7511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9153    5.7511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2008    6.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2009    6.9886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2228   -2.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2471   -1.7532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  1  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
 13 14  1  1  0  0  0
 12 15  1  1  0  0  0
 15 16  1  0  0  0  0
  5 17  1  1  0  0  0
 10 18  1  1  0  0  0
 18 19  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
 24 25  1  6  0  0  0
 26 25  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  1  0  0  0
 28 33  1  1  0  0  0
 27 34  1  6  0  0  0
  9 35  1  6  0  0  0
  1 36  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 37 40  1  1  0  0  0
 36 41  1  6  0  0  0
 23 42  1  1  0  0  0
 42 43  1  0  0  0  0
 21 44  1  1  0  0  0
 45 44  1  6  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 45  1  0  0  0  0
 50 51  1  1  0  0  0
 47 52  1  6  0  0  0
 49 53  1  6  0  0  0
 46 54  1  6  0  0  0
 52 55  1  0  0  0  0
 56 53  1  6  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 58 59  1  0  0  0  0
 57 60  1  1  0  0  0
 57 61  1  0  0  0  0
 61 62  1  0  0  0  0
 58 63  1  1  0  0  0
 59 64  1  1  0  0  0
 30 65  1  1  0  0  0
 20 66  1  6  0  0  0
  3 70  1  6  0  0  0
  6 73  1  6  0  0  0
 59 77  1  0  0  0  0
 66 68  1  0  0  0  0
 67 68  2  0  0  0  0
 68 69  1  0  0  0  0
 70 71  2  0  0  0  0
 70 72  1  0  0  0  0
 73 75  1  0  0  0  0
 74 75  2  0  0  0  0
 75 76  1  0  0  0  0
 77 78  2  0  0  0  0
M  STY  5   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP
M  SAL   1  1  65
M  SBL   1  1  69
M  SMT   1 Me
M  SAP   1  1  65  30  1
M  SCL   1 CXN
M  SDS EXP  1   1
M  SAL   2  4  66  67  68  69
M  SBL   2  1  70
M  SMT   2 NHAc
M  SAP   2  1  66  20  1
M  SCL   2 CXN
M  SDS EXP  1   2
M  SAL   3  3  70  71  72
M  SBL   3  1  71
M  SMT   3 CO2H
M  SAP   3  1  70   3  1
M  SCL   3 CXN
M  SDS EXP  1   3
M  SAL   4  4  73  74  75  76
M  SBL   4  1  72
M  SMT   4 NHAc
M  SAP   4  1  73   6  1
M  SCL   4 CXN
M  SDS EXP  1   4
M  SAL   5  2  77  78
M  SBL   5  1  73
M  SMT   5 CHO
M  SAP   5  1  77  59  1
M  SCL   5 CXN
M  SDS EXP  1   5
M  END
> <DATABASE_ID>
HMDB0006605

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)C=O)[C@@H]3O)[C@H](NC(C)=O)C2O[C@@H]2O[C@H](CO)[C@H](O)C(O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C43H72N2O33/c1-11-23(58)28(63)29(64)39(69-11)74-33-20(10-51)72-38(76-36-26(61)18(8-49)70-40(30(36)65)73-32(17(57)7-48)24(59)15(55)5-46)22(45-13(3)53)35(33)75-41-31(66)37(27(62)19(9-50)71-41)78-43(42(67)68)4-14(54)21(44-12(2)52)34(77-43)25(60)16(56)6-47/h5,11,14-41,47-51,54-66H,4,6-10H2,1-3H3,(H,44,52)(H,45,53)(H,67,68)/t11-,14-,15-,16+,17+,18+,19+,20+,21+,22+,23+,24+,25+,26-,27-,28+,29-,30+,31+,32+,33+,34+,35?,36-,37?,38-,39-,40-,41-,43-/m0/s1

> <INCHI_KEY>
DBXMZPZIFJCVQO-RKVJIPOWSA-N

> <FORMULA>
C43H72N2O33

> <MOLECULAR_WEIGHT>
1145.0254

> <EXACT_MASS>
1144.40173284

> <JCHEM_ACCEPTOR_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
107.44650122407434

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
21

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.40

> <JCHEM_LOGP>
-12.295062319333331

> <ALOGPS_LOGS>
-0.92

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.399700466335593

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8704197942662693

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8894382594559263

> <JCHEM_POLAR_SURFACE_AREA>
569.0100000000002

> <JCHEM_REFRACTIVITY>
236.82770000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.38e+02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0006605 (Sialyl Lewis<sup>a</sup> penta)

HMDB0006605
     RDKit          3D
Sialyl Lewis<sup>a</sup> penta
150154  0  0  0  0  0  0  0  0999 V2000
    4.1103   -4.9233   -0.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3629   -3.6444   -0.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9425   -2.5885   -0.4252 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0252   -3.6221    0.3448 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3271   -2.3925    0.4290 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2622   -1.8891    1.9663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8310   -0.7162    2.0578 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7729    0.5423    2.0295 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1864    0.9899    3.4028 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6362    2.2878    3.2440 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5368    2.9833    4.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0103    4.3252    4.4932 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9793    3.0522    2.1373 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9509    4.3996    2.6097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4375    2.6705    1.8572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8943    3.0925    0.6748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8052    4.0792    0.5110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0475    3.8379    1.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2124    2.8687    2.0774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0545    4.7710    1.2374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1465    4.1573   -0.9432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0278    5.3256   -1.2839 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0019    5.4646   -2.6715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5238    6.5989   -0.6757 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6840    7.4982   -0.5281 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8843    8.5823   -1.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0497    9.4619   -1.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0887    8.7709   -2.3470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8432    6.4376    0.6338 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8506    7.5702    0.8782 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4415    8.7942    0.5242 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5001    7.4304    0.2859 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2612    8.5179    0.8589 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6130    7.6860   -1.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0567    8.9121   -1.5750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2694    5.2644    0.9602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5818    1.1621    2.0133 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4395    0.6401    1.0616 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5107   -2.9757    2.6757 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2129   -4.1523    2.7790 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2691   -4.7994    3.9644 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5557   -4.7819    4.5001 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6246   -5.3721    5.7495 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0591   -4.5367    6.8735 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1119   -6.8003    5.7692 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0003   -6.9003    6.5761 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7820   -7.2110    4.3207 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2894   -8.4946    4.3653 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7275   -6.2258    3.8807 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2563   -6.4964    2.6004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7471   -3.3024    1.8351 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9808   -3.3957    2.7037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8914   -4.3780    3.6701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9867   -2.2651    0.9374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0418   -2.4886   -0.1302 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1922   -1.6908   -1.1913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7757   -1.9582   -2.3576 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3665   -0.6832   -2.8901 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0289    0.0410   -1.8835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3936    0.2571   -3.5080 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6730    0.8150   -2.6338 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2157    1.3473   -1.4396 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2080   -0.2734   -4.6321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0329   -1.6742   -4.7084 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6197   -2.0505   -5.8550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2440   -2.3318   -6.8994 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1252   -3.7217   -7.3814 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3998   -4.6315   -6.3566 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1702   -4.0550   -8.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2758   -4.0356   -7.2930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1308   -1.3371   -8.0299 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4039   -0.0244   -7.5602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2931   -1.6333   -8.9926 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5109   -1.5695   -8.3586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2427   -0.5072   -9.9875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1449    0.2631  -10.0891 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3481   -2.3019   -3.4397 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3961   -3.6829   -3.5267 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7312   -5.5835   -0.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2005   -4.7403   -0.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9738   -5.4994    0.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6066   -4.5623    0.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8977   -1.6068   -0.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3548   -1.9879    2.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5102    1.1328    1.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7159    2.2146    3.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4961    3.0916    4.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1818    2.5025    5.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0087    4.2676    4.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5941    3.1002    1.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1164    4.4204    3.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0304    3.1274    2.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9676    4.7174    1.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2098    4.2500   -1.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6508    3.2262   -1.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0683    5.0828   -1.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5007    4.7013   -3.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8765    7.1049   -1.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3257    7.2891    0.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7810   10.2602   -0.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9457    8.9439   -0.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2670   10.0036   -2.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6751    6.7063    1.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7777    7.6322    2.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6148    9.3698    1.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0173    6.4915    0.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6420    9.2847    0.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7499    7.7951   -1.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2941    6.8869   -1.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0043    8.9713   -2.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1150    0.9881    2.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2939    0.3325    1.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0836   -2.5804    3.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6441   -4.2683    4.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7289   -5.4460    5.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5702   -4.8191    7.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9922   -4.6489    7.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3833   -3.4745    6.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8707   -7.5241    6.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1929   -7.0060    7.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6930   -7.2062    3.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9137   -8.7176    5.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1465   -6.3506    4.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9518   -6.7919    1.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6018   -4.2402    1.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2472   -2.4238    3.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8354   -3.6463    2.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8159   -4.7207    3.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3034   -3.5288   -0.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4280   -2.8245   -2.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1615   -0.9292   -3.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0572    0.9770   -2.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9870    1.1464   -3.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0726    1.7272   -3.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5564    0.2144   -2.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8478    2.0676   -1.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1281   -1.8200   -4.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2887   -2.1813   -6.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9408   -3.9367   -8.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2606   -4.3225   -5.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2904   -3.4647   -9.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0488   -5.1147   -8.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6853   -4.9293   -7.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7752   -1.4022   -8.6288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4103    0.5353   -7.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1228   -2.5435   -9.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7272   -0.5811   -8.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3454   -0.3961  -10.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3167   -1.9934   -3.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5217   -4.0030   -3.3918 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
  9 10  1  0
 10 11  1  0
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 13 14  1  0
 13 15  1  0
 15 16  1  0
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 18 20  1  0
 17 21  1  0
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 24 25  1  0
 25 26  1  0
 26 27  1  0
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 30 31  1  0
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 34 35  1  0
 29 36  1  0
 15 37  1  0
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 45 46  1  0
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 71144  1  6
 72145  1  0
 73146  1  6
 74147  1  0
 75148  1  0
 77149  1  1
 78150  1  0
M  END
Download

PDB for HMDB0006605 (Sialyl Lewis<sup>a</sup> penta)

HEADER    PROTEIN                                 30-JUN-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JUN-13         0                                  
HETATM    1  C   UNK     0      -0.375   8.425   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.375   6.885   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.959   6.115   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.293   6.885   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.293   8.425   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.959   9.195   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.959   4.575   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.293   3.805   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.293   2.265   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.626   1.495   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.960   2.265   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.960   3.805   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.626   4.575   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       3.780   6.269   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       6.294   4.575   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       7.627   3.805   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       3.626   9.195   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       3.580  -0.060   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.246  -0.830   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.912  -0.060   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.421  -0.830   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.421  -2.370   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.912  -3.140   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.246  -2.370   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.580  -3.140   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.913  -2.370   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.247  -3.140   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.581  -2.370   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.581  -0.830   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.247  -0.060   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       4.913  -0.830   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       8.914  -0.060   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       8.914  -3.140   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       6.247  -4.680   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       1.036   2.728   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -1.708   7.655   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.042   8.425   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.376   7.655   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -5.709   8.425   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -3.042   9.965   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -1.708   6.115   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       0.912  -4.680   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       2.246  -5.450   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -1.755  -0.060   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -3.089  -0.830   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -4.423  -0.060   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -5.756  -0.830   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -5.756  -2.370   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -4.423  -3.140   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -3.089  -2.370   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -1.755  -3.140   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -7.090  -0.060   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -4.417  -4.655   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -4.423   1.480   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -8.424  -0.830   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      -5.727  -5.464   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -5.682  -7.003   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -7.083  -4.733   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -8.394  -5.542   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      -6.993  -7.812   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      -4.327  -7.734   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      -3.016  -6.925   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      -7.129  -3.194   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      -8.348  -7.082   0.000  0.00  0.00           O+0
HETATM   65  C    Me     1       6.246   1.483   0.000  0.00  0.00           C+0
HETATM   66  N   NHAc     2       0.912   1.480   0.000  0.00  0.00           N+0
HETATM   67  O   NHAc     2      -1.755   1.480   0.000  0.00  0.00           O+0
HETATM   68  C   NHAc     2      -0.421   2.250   0.000  0.00  0.00           C+0
HETATM   69  C   NHAc     2      -0.422   3.790   0.000  0.00  0.00           C+0
HETATM   70  C   CO2H     3       2.385   4.802   0.000  0.00  0.00           C+0
HETATM   71  O   CO2H     3       3.313   5.811   0.000  0.00  0.00           O+0
HETATM   72  O   CO2H     3       2.985   3.164   0.000  0.00  0.00           O+0
HETATM   73  N   NHAc     4       0.959  10.735   0.000  0.00  0.00           N+0
HETATM   74  O   NHAc     4      -1.709  10.735   0.000  0.00  0.00           O+0
HETATM   75  C   NHAc     4      -0.375  11.505   0.000  0.00  0.00           C+0
HETATM   76  C   NHAc     4      -0.375  13.045   0.000  0.00  0.00           C+0
HETATM   77  C   CHO     5      -9.749  -4.812   0.000  0.00  0.00           C+0
HETATM   78  O   CHO     5      -9.795  -3.273   0.000  0.00  0.00           O+0
CONECT    1    2    6   36                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    7   70                                             
CONECT    4    3    5                                                       
CONECT    5    4    6   17                                                  
CONECT    6    5    1   73                                                  
CONECT    7    3    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10   35                                                  
CONECT   10    9   11   18                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12    8   14                                                  
CONECT   14   13                                                            
CONECT   15   12   16                                                       
CONECT   16   15                                                            
CONECT   17    5                                                            
CONECT   18   10   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21   66                                                  
CONECT   21   20   22   44                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   42                                                  
CONECT   24   23   19   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   31                                                  
CONECT   27   26   28   34                                                  
CONECT   28   27   29   33                                                  
CONECT   29   28   30   32                                                  
CONECT   30   29   31   65                                                  
CONECT   31   30   26                                                       
CONECT   32   29                                                            
CONECT   33   28                                                            
CONECT   34   27                                                            
CONECT   35    9                                                            
CONECT   36    1   37   41                                                  
CONECT   37   36   38   40                                                  
CONECT   38   37   39                                                       
CONECT   39   38                                                            
CONECT   40   37                                                            
CONECT   41   36                                                            
CONECT   42   23   43                                                       
CONECT   43   42                                                            
CONECT   44   21   45                                                       
CONECT   45   44   46   50                                                  
CONECT   46   45   47   54                                                  
CONECT   47   46   48   52                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   53                                                  
CONECT   50   49   45   51                                                  
CONECT   51   50                                                            
CONECT   52   47   55                                                       
CONECT   53   49   56                                                       
CONECT   54   46                                                            
CONECT   55   52                                                            
CONECT   56   53   57   58                                                  
CONECT   57   56   60   61                                                  
CONECT   58   56   59   63                                                  
CONECT   59   58   64   77                                                  
CONECT   60   57                                                            
CONECT   61   57   62                                                       
CONECT   62   61                                                            
CONECT   63   58                                                            
CONECT   64   59                                                            
CONECT   65   30                                                            
CONECT   66   20   68                                                       
CONECT   67   68                                                            
CONECT   68   66   67   69                                                  
CONECT   69   68                                                            
CONECT   70    3   71   72                                                  
CONECT   71   70                                                            
CONECT   72   70                                                            
CONECT   73    6   75                                                       
CONECT   74   75                                                            
CONECT   75   73   74   76                                                  
CONECT   76   75                                                            
CONECT   77   59   78                                                       
CONECT   78   77                                                            
MASTER        0    0    0    0    0    0    0    0   78    0  164    0
END
Download

3D PDB for HMDB0006605 (Sialyl Lewis<sup>a</sup> penta)

COMPND    HMDB0006605
HETATM    1  C1  UNL     1       4.110  -4.923  -0.186  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.363  -3.644  -0.099  1.00  0.00           C  
HETATM    3  O1  UNL     1       3.943  -2.589  -0.425  1.00  0.00           O  
HETATM    4  N1  UNL     1       2.025  -3.622   0.345  1.00  0.00           N  
HETATM    5  C3  UNL     1       1.327  -2.392   0.429  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.262  -1.889   1.966  1.00  0.00           C  
HETATM    7  O2  UNL     1       0.831  -0.716   2.058  1.00  0.00           O  
HETATM    8  C5  UNL     1       0.773   0.542   2.029  1.00  0.00           C  
HETATM    9  O3  UNL     1       1.186   0.990   3.403  1.00  0.00           O  
HETATM   10  C6  UNL     1       1.636   2.288   3.244  1.00  0.00           C  
HETATM   11  C7  UNL     1       1.537   2.983   4.572  1.00  0.00           C  
HETATM   12  O4  UNL     1       2.010   4.325   4.493  1.00  0.00           O  
HETATM   13  C8  UNL     1       0.979   3.052   2.137  1.00  0.00           C  
HETATM   14  O5  UNL     1       0.951   4.400   2.610  1.00  0.00           O  
HETATM   15  C9  UNL     1      -0.437   2.670   1.857  1.00  0.00           C  
HETATM   16  O6  UNL     1      -0.894   3.092   0.675  1.00  0.00           O  
HETATM   17  C10 UNL     1      -1.805   4.079   0.511  1.00  0.00           C  
HETATM   18  C11 UNL     1      -3.048   3.838   1.333  1.00  0.00           C  
HETATM   19  O7  UNL     1      -3.212   2.869   2.077  1.00  0.00           O  
HETATM   20  O8  UNL     1      -4.055   4.771   1.237  1.00  0.00           O  
HETATM   21  C12 UNL     1      -2.147   4.157  -0.943  1.00  0.00           C  
HETATM   22  C13 UNL     1      -3.028   5.326  -1.284  1.00  0.00           C  
HETATM   23  O9  UNL     1      -3.002   5.465  -2.672  1.00  0.00           O  
HETATM   24  C14 UNL     1      -2.524   6.599  -0.676  1.00  0.00           C  
HETATM   25  N2  UNL     1      -3.684   7.498  -0.528  1.00  0.00           N  
HETATM   26  C15 UNL     1      -3.884   8.582  -1.429  1.00  0.00           C  
HETATM   27  C16 UNL     1      -5.050   9.462  -1.242  1.00  0.00           C  
HETATM   28  O10 UNL     1      -3.089   8.771  -2.347  1.00  0.00           O  
HETATM   29  C17 UNL     1      -1.843   6.438   0.634  1.00  0.00           C  
HETATM   30  C18 UNL     1      -0.851   7.570   0.878  1.00  0.00           C  
HETATM   31  O11 UNL     1      -1.441   8.794   0.524  1.00  0.00           O  
HETATM   32  C19 UNL     1       0.500   7.430   0.286  1.00  0.00           C  
HETATM   33  O12 UNL     1       1.261   8.518   0.859  1.00  0.00           O  
HETATM   34  C20 UNL     1       0.613   7.686  -1.191  1.00  0.00           C  
HETATM   35  O13 UNL     1       0.057   8.912  -1.575  1.00  0.00           O  
HETATM   36  O14 UNL     1      -1.269   5.264   0.960  1.00  0.00           O  
HETATM   37  C21 UNL     1      -0.582   1.162   2.013  1.00  0.00           C  
HETATM   38  O15 UNL     1      -1.439   0.640   1.062  1.00  0.00           O  
HETATM   39  C22 UNL     1       0.511  -2.976   2.676  1.00  0.00           C  
HETATM   40  O16 UNL     1       1.213  -4.152   2.779  1.00  0.00           O  
HETATM   41  C23 UNL     1       1.269  -4.799   3.964  1.00  0.00           C  
HETATM   42  O17 UNL     1       2.556  -4.782   4.500  1.00  0.00           O  
HETATM   43  C24 UNL     1       2.625  -5.372   5.750  1.00  0.00           C  
HETATM   44  C25 UNL     1       2.059  -4.537   6.873  1.00  0.00           C  
HETATM   45  C26 UNL     1       2.112  -6.800   5.769  1.00  0.00           C  
HETATM   46  O18 UNL     1       1.000  -6.900   6.576  1.00  0.00           O  
HETATM   47  C27 UNL     1       1.782  -7.211   4.321  1.00  0.00           C  
HETATM   48  O19 UNL     1       1.289  -8.495   4.365  1.00  0.00           O  
HETATM   49  C28 UNL     1       0.728  -6.226   3.881  1.00  0.00           C  
HETATM   50  O20 UNL     1       0.256  -6.496   2.600  1.00  0.00           O  
HETATM   51  C29 UNL     1      -0.747  -3.302   1.835  1.00  0.00           C  
HETATM   52  C30 UNL     1      -1.981  -3.396   2.704  1.00  0.00           C  
HETATM   53  O21 UNL     1      -1.891  -4.378   3.670  1.00  0.00           O  
HETATM   54  O22 UNL     1      -0.987  -2.265   0.937  1.00  0.00           O  
HETATM   55  C31 UNL     1      -0.042  -2.489  -0.130  1.00  0.00           C  
HETATM   56  O23 UNL     1      -0.192  -1.691  -1.191  1.00  0.00           O  
HETATM   57  C32 UNL     1      -0.776  -1.958  -2.358  1.00  0.00           C  
HETATM   58  C33 UNL     1      -1.366  -0.683  -2.890  1.00  0.00           C  
HETATM   59  O24 UNL     1      -2.029   0.041  -1.883  1.00  0.00           O  
HETATM   60  C34 UNL     1      -0.394   0.257  -3.508  1.00  0.00           C  
HETATM   61  C35 UNL     1       0.673   0.815  -2.634  1.00  0.00           C  
HETATM   62  O25 UNL     1       0.216   1.347  -1.440  1.00  0.00           O  
HETATM   63  O26 UNL     1       0.208  -0.273  -4.632  1.00  0.00           O  
HETATM   64  C36 UNL     1      -0.033  -1.674  -4.708  1.00  0.00           C  
HETATM   65  O27 UNL     1       0.620  -2.051  -5.855  1.00  0.00           O  
HETATM   66  C37 UNL     1      -0.244  -2.332  -6.899  1.00  0.00           C  
HETATM   67  C38 UNL     1      -0.125  -3.722  -7.381  1.00  0.00           C  
HETATM   68  O28 UNL     1      -0.400  -4.631  -6.357  1.00  0.00           O  
HETATM   69  C39 UNL     1       1.170  -4.055  -8.091  1.00  0.00           C  
HETATM   70  O29 UNL     1       2.276  -4.036  -7.293  1.00  0.00           O  
HETATM   71  C40 UNL     1      -0.131  -1.337  -8.030  1.00  0.00           C  
HETATM   72  O30 UNL     1      -0.404  -0.024  -7.560  1.00  0.00           O  
HETATM   73  C41 UNL     1      -1.293  -1.633  -8.993  1.00  0.00           C  
HETATM   74  O31 UNL     1      -2.511  -1.570  -8.359  1.00  0.00           O  
HETATM   75  C42 UNL     1      -1.243  -0.507  -9.988  1.00  0.00           C  
HETATM   76  O32 UNL     1      -2.145   0.263 -10.089  1.00  0.00           O  
HETATM   77  C43 UNL     1       0.348  -2.302  -3.440  1.00  0.00           C  
HETATM   78  O33 UNL     1       0.396  -3.683  -3.527  1.00  0.00           O  
HETATM   79  H1  UNL     1       3.731  -5.583  -0.977  1.00  0.00           H  
HETATM   80  H2  UNL     1       5.200  -4.740  -0.361  1.00  0.00           H  
HETATM   81  H3  UNL     1       3.974  -5.499   0.777  1.00  0.00           H  
HETATM   82  H4  UNL     1       1.607  -4.562   0.584  1.00  0.00           H  
HETATM   83  H5  UNL     1       1.898  -1.607  -0.077  1.00  0.00           H  
HETATM   84  H6  UNL     1       2.355  -1.988   2.100  1.00  0.00           H  
HETATM   85  H7  UNL     1       1.510   1.133   1.431  1.00  0.00           H  
HETATM   86  H8  UNL     1       2.716   2.215   3.015  1.00  0.00           H  
HETATM   87  H9  UNL     1       0.496   3.092   4.951  1.00  0.00           H  
HETATM   88  H10 UNL     1       2.182   2.502   5.339  1.00  0.00           H  
HETATM   89  H11 UNL     1       3.009   4.268   4.342  1.00  0.00           H  
HETATM   90  H12 UNL     1       1.594   3.100   1.237  1.00  0.00           H  
HETATM   91  H13 UNL     1       0.116   4.420   3.160  1.00  0.00           H  
HETATM   92  H14 UNL     1      -1.030   3.127   2.739  1.00  0.00           H  
HETATM   93  H15 UNL     1      -4.968   4.717   1.626  1.00  0.00           H  
HETATM   94  H16 UNL     1      -1.210   4.250  -1.528  1.00  0.00           H  
HETATM   95  H17 UNL     1      -2.651   3.226  -1.284  1.00  0.00           H  
HETATM   96  H18 UNL     1      -4.068   5.083  -1.025  1.00  0.00           H  
HETATM   97  H19 UNL     1      -3.501   4.701  -3.080  1.00  0.00           H  
HETATM   98  H20 UNL     1      -1.877   7.105  -1.455  1.00  0.00           H  
HETATM   99  H21 UNL     1      -4.326   7.289   0.257  1.00  0.00           H  
HETATM  100  H22 UNL     1      -4.781  10.260  -0.502  1.00  0.00           H  
HETATM  101  H23 UNL     1      -5.946   8.944  -0.847  1.00  0.00           H  
HETATM  102  H24 UNL     1      -5.267  10.004  -2.198  1.00  0.00           H  
HETATM  103  H25 UNL     1      -2.675   6.706   1.403  1.00  0.00           H  
HETATM  104  H26 UNL     1      -0.778   7.632   2.018  1.00  0.00           H  
HETATM  105  H27 UNL     1      -1.615   9.370   1.284  1.00  0.00           H  
HETATM  106  H28 UNL     1       1.017   6.491   0.500  1.00  0.00           H  
HETATM  107  H29 UNL     1       0.642   9.285   0.953  1.00  0.00           H  
HETATM  108  H30 UNL     1       1.750   7.795  -1.391  1.00  0.00           H  
HETATM  109  H31 UNL     1       0.294   6.887  -1.839  1.00  0.00           H  
HETATM  110  H32 UNL     1      -0.004   8.971  -2.546  1.00  0.00           H  
HETATM  111  H33 UNL     1      -1.115   0.988   2.999  1.00  0.00           H  
HETATM  112  H34 UNL     1      -2.294   0.332   1.423  1.00  0.00           H  
HETATM  113  H35 UNL     1       0.084  -2.580   3.608  1.00  0.00           H  
HETATM  114  H36 UNL     1       0.644  -4.268   4.712  1.00  0.00           H  
HETATM  115  H37 UNL     1       3.729  -5.446   5.995  1.00  0.00           H  
HETATM  116  H38 UNL     1       2.570  -4.819   7.850  1.00  0.00           H  
HETATM  117  H39 UNL     1       0.992  -4.649   7.042  1.00  0.00           H  
HETATM  118  H40 UNL     1       2.383  -3.474   6.721  1.00  0.00           H  
HETATM  119  H41 UNL     1       2.871  -7.524   6.120  1.00  0.00           H  
HETATM  120  H42 UNL     1       1.193  -7.006   7.531  1.00  0.00           H  
HETATM  121  H43 UNL     1       2.693  -7.206   3.694  1.00  0.00           H  
HETATM  122  H44 UNL     1       0.914  -8.718   5.277  1.00  0.00           H  
HETATM  123  H45 UNL     1      -0.146  -6.351   4.550  1.00  0.00           H  
HETATM  124  H46 UNL     1       0.952  -6.792   1.960  1.00  0.00           H  
HETATM  125  H47 UNL     1      -0.602  -4.240   1.322  1.00  0.00           H  
HETATM  126  H48 UNL     1      -2.247  -2.424   3.173  1.00  0.00           H  
HETATM  127  H49 UNL     1      -2.835  -3.646   2.042  1.00  0.00           H  
HETATM  128  H50 UNL     1      -2.816  -4.721   3.830  1.00  0.00           H  
HETATM  129  H51 UNL     1      -0.303  -3.529  -0.399  1.00  0.00           H  
HETATM  130  H52 UNL     1      -1.428  -2.824  -2.450  1.00  0.00           H  
HETATM  131  H53 UNL     1      -2.162  -0.929  -3.611  1.00  0.00           H  
HETATM  132  H54 UNL     1      -2.057   0.977  -2.176  1.00  0.00           H  
HETATM  133  H55 UNL     1      -0.987   1.146  -3.873  1.00  0.00           H  
HETATM  134  H56 UNL     1       1.073   1.727  -3.203  1.00  0.00           H  
HETATM  135  H57 UNL     1       1.556   0.214  -2.458  1.00  0.00           H  
HETATM  136  H58 UNL     1       0.848   2.068  -1.137  1.00  0.00           H  
HETATM  137  H59 UNL     1      -1.128  -1.820  -4.902  1.00  0.00           H  
HETATM  138  H60 UNL     1      -1.289  -2.181  -6.497  1.00  0.00           H  
HETATM  139  H61 UNL     1      -0.941  -3.937  -8.147  1.00  0.00           H  
HETATM  140  H62 UNL     1      -1.261  -4.323  -5.945  1.00  0.00           H  
HETATM  141  H63 UNL     1       1.290  -3.465  -9.024  1.00  0.00           H  
HETATM  142  H64 UNL     1       1.049  -5.115  -8.469  1.00  0.00           H  
HETATM  143  H65 UNL     1       2.685  -4.929  -7.206  1.00  0.00           H  
HETATM  144  H66 UNL     1       0.775  -1.402  -8.629  1.00  0.00           H  
HETATM  145  H67 UNL     1       0.410   0.535  -7.582  1.00  0.00           H  
HETATM  146  H68 UNL     1      -1.123  -2.544  -9.591  1.00  0.00           H  
HETATM  147  H69 UNL     1      -2.727  -0.581  -8.282  1.00  0.00           H  
HETATM  148  H70 UNL     1      -0.345  -0.396 -10.636  1.00  0.00           H  
HETATM  149  H71 UNL     1       1.317  -1.993  -3.007  1.00  0.00           H  
HETATM  150  H72 UNL     1      -0.522  -4.003  -3.392  1.00  0.00           H  
CONECT    1    2   79   80   81
CONECT    2    3    3    4
CONECT    4    5   82
CONECT    5    6   55   83
CONECT    6    7   39   84
CONECT    7    8
CONECT    8    9   37   85
CONECT    9   10
CONECT   10   11   13   86
CONECT   11   12   87   88
CONECT   12   89
CONECT   13   14   15   90
CONECT   14   91
CONECT   15   16   37   92
CONECT   16   17
CONECT   17   18   21   36
CONECT   18   19   19   20
CONECT   20   93
CONECT   21   22   94   95
CONECT   22   23   24   96
CONECT   23   97
CONECT   24   25   29   98
CONECT   25   26   99
CONECT   26   27   28   28
CONECT   27  100  101  102
CONECT   29   30   36  103
CONECT   30   31   32  104
CONECT   31  105
CONECT   32   33   34  106
CONECT   33  107
CONECT   34   35  108  109
CONECT   35  110
CONECT   37   38  111
CONECT   38  112
CONECT   39   40   51  113
CONECT   40   41
CONECT   41   42   49  114
CONECT   42   43
CONECT   43   44   45  115
CONECT   44  116  117  118
CONECT   45   46   47  119
CONECT   46  120
CONECT   47   48   49  121
CONECT   48  122
CONECT   49   50  123
CONECT   50  124
CONECT   51   52   54  125
CONECT   52   53  126  127
CONECT   53  128
CONECT   54   55
CONECT   55   56  129
CONECT   56   57
CONECT   57   58   77  130
CONECT   58   59   60  131
CONECT   59  132
CONECT   60   61   63  133
CONECT   61   62  134  135
CONECT   62  136
CONECT   63   64
CONECT   64   65   77  137
CONECT   65   66
CONECT   66   67   71  138
CONECT   67   68   69  139
CONECT   68  140
CONECT   69   70  141  142
CONECT   70  143
CONECT   71   72   73  144
CONECT   72  145
CONECT   73   74   75  146
CONECT   74  147
CONECT   75   76   76  148
CONECT   77   78  149
CONECT   78  150
END
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SMILES for HMDB0006605 (Sialyl Lewis<sup>a</sup> penta)

C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)C=O)[C@@H]3O)[C@H](NC(C)=O)C2O[C@@H]2O[C@H](CO)[C@H](O)C(O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
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INCHI for HMDB0006605 (Sialyl Lewis<sup>a</sup> penta)

InChI=1S/C43H72N2O33/c1-11-23(58)28(63)29(64)39(69-11)74-33-20(10-51)72-38(76-36-26(61)18(8-49)70-40(30(36)65)73-32(17(57)7-48)24(59)15(55)5-46)22(45-13(3)53)35(33)75-41-31(66)37(27(62)19(9-50)71-41)78-43(42(67)68)4-14(54)21(44-12(2)52)34(77-43)25(60)16(56)6-47/h5,11,14-41,47-51,54-66H,4,6-10H2,1-3H3,(H,44,52)(H,45,53)(H,67,68)/t11-,14-,15-,16+,17+,18+,19+,20+,21+,22+,23+,24+,25+,26-,27-,28+,29-,30+,31+,32+,33+,34+,35?,36-,37?,38-,39-,40-,41-,43-/m0/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Sialyl lewisa pentaGenerator
O-(N-Acetyl-alpha-neuraminosyl)-(2->3)-O-beta-D-galactopyranosyl-(1->3)-O-[6-deoxy-alpha-L-galactopyranosyl-(1->4)]-O-2-(acetylamino)-2-deoxy-alpha-D-glucopyranosyl-(1->3)-O-beta-D-galactopyranosyl-(1->4)- D-glucoseHMDB
O-(N-Acetyl-alpha-neuraminosyl)-(2->3)-O-beta-delta-galactopyranosyl-(1->3)-O-[6-deoxy-alpha-L-galactopyranosyl-(1->4)]-O-2-(acetylamino)-2-deoxy-alpha-delta-glucopyranosyl-(1->3)-O-beta-delta-galactopyranosyl-(1->4)- D-glucoseHMDB
(2S,4S,5R,6R)-2-{[(2R,3R,5S,6R)-2-{[(2S,3R,5S,6R)-2-{[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxan-4-yl]oxy}-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-5-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-4-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylateGenerator, HMDB
Chemical FormulaC43H72N2O33
Average Molecular Weight1145.0254
Monoisotopic Molecular Weight1144.40173284
IUPAC Name(2S,4S,5R,6R)-2-{[(2R,3R,5S,6R)-2-{[(2S,3R,5S,6R)-2-{[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxan-4-yl]oxy}-3-acetamido-6-(hydroxymethyl)-5-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-4-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
Traditional Name(2S,4S,5R,6R)-2-{[(2R,3R,5S,6R)-2-{[(2S,3R,5S,6R)-2-{[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxan-4-yl]oxy}-3-acetamido-6-(hydroxymethyl)-5-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-4-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CAS Registry Number84061-53-0
SMILES
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)C=O)[C@@H]3O)[C@H](NC(C)=O)C2O[C@@H]2O[C@H](CO)[C@H](O)C(O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
InChI Identifier
InChI=1S/C43H72N2O33/c1-11-23(58)28(63)29(64)39(69-11)74-33-20(10-51)72-38(76-36-26(61)18(8-49)70-40(30(36)65)73-32(17(57)7-48)24(59)15(55)5-46)22(45-13(3)53)35(33)75-41-31(66)37(27(62)19(9-50)71-41)78-43(42(67)68)4-14(54)21(44-12(2)52)34(77-43)25(60)16(56)6-47/h5,11,14-41,47-51,54-66H,4,6-10H2,1-3H3,(H,44,52)(H,45,53)(H,67,68)/t11-,14-,15-,16+,17+,18+,19+,20+,21+,22+,23+,24+,25+,26-,27-,28+,29-,30+,31+,32+,33+,34+,35?,36-,37?,38-,39-,40-,41-,43-/m0/s1
InChI KeyDBXMZPZIFJCVQO-RKVJIPOWSA-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.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentN-acylneuraminic acids
Alternative Parents
Substituents
  • Oligosaccharide
  • N-acylneuraminic acid
  • Neuraminic acid
  • Fatty acyl glycoside
  • N-acyl-alpha-hexosamine
  • C-glucuronide
  • Alkyl glycoside
  • C-glycosyl compound
  • Glycosyl compound
  • O-glycosyl compound
  • Ketal
  • Beta-hydroxy aldehyde
  • Fatty acyl
  • Pyran
  • Oxane
  • Acetamide
  • Alpha-hydroxyaldehyde
  • Carboxamide group
  • Secondary alcohol
  • Secondary carboxylic acid amide
  • Polyol
  • Carboxylic acid derivative
  • Carboxylic acid
  • Oxacycle
  • Acetal
  • Monocarboxylic acid or derivatives
  • Organoheterocyclic compound
  • Organonitrogen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Primary alcohol
  • Aldehyde
  • Organic nitrogen compound
  • Organopnictogen compound
  • Organic oxide
  • Alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+293.232859911
AllCCS[M+H-H2O]+294.032859911
AllCCS[M+NH4]+292.532859911
AllCCS[M+Na]+292.332859911
AllCCS[M-H]-395.932859911
AllCCS[M+Na-2H]-401.932859911
AllCCS[M+HCOO]-408.432859911

Predicted Kovats Retention Indices

Not Available
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB023998
KNApSAcK IDNot Available
Chemspider ID59697181
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53477868
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Yuen CT, Bezouska K, O'Brien J, Stoll M, Lemoine R, Lubineau A, Kiso M, Hasegawa A, Bockovich NJ, Nicolaou KC, et al.: Sulfated blood group Lewis(a). A superior oligosaccharide ligand for human E-selectin. J Biol Chem. 1994 Jan 21;269(3):1595-8. [PubMed:7507478 ]