Hmdb loader

Showing metabocard for Sialyl Lex penta (HMDB0006614)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2007-05-25 11:14:55 UTC
Update Date2021-09-14 15:40:20 UTC
HMDB IDHMDB0006614
Secondary Accession Numbers
  • HMDB06614
Metabolite Identification
Common NameSialyl Lex penta
DescriptionIn human leukocytes, sialyl Lex determinants bind selectins expressed on the blood vessel, endothelial cells and platelets, causing various cellular interactions and inducing inflammation. The sialyl Lex determinants of CD11/CD18 are shown to bind to E-selection in vitro, suggesting their involvement in the selectin-mediated adhesion process. ("Biology of the Sialic Acids" by Abraham Rosenberg).
Structure
Data?1582752396
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0006614 (Sialyl Lex penta)


  Mrv0541 06301311382D          

 78 82  0  0  0  0            999 V2000
   -4.7417    1.4914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7417    0.6664    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0273    0.2539    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3128    0.6664    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3128    1.4914    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0273    1.9039    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0273    2.7261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7417    3.1386    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4537    2.7275    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7417    3.9636    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4537    1.9053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1657    3.1386    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1657    3.9607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8802    2.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6771    2.9396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4537    0.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0273   -0.5682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6008    0.2553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6008    1.9025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1657    0.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1883   -0.4591    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1883   -1.2841    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4738   -1.6966    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7594   -1.2841    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7594   -0.4591    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4738   -0.0466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0474   -0.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4738   -2.5216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0474    0.7769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7593   -2.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7592   -3.7591    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0448   -4.1716    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6697   -3.7591    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6697   -2.9341    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0448   -2.5216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3841   -2.5216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3842   -4.1716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4737   -4.1716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0260   -1.6663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6892   -1.2894    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4036   -1.7019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1181   -1.2894    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1181   -0.4644    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4036   -0.0519    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6892   -0.4644    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8301   -1.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8301   -0.0533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5421   -1.2894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1853   -0.6914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4392    1.0752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1536    1.4877    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8681    1.0752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2946    1.0766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0091    1.4891    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7236    1.0766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2946    0.2516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0091    2.3141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7236    2.7266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4561    4.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4561    5.2011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0272    4.3761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9027   -1.6966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8587    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2971    2.7252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1883   -2.9341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9027   -2.5216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6172   -2.9342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3276   -0.0331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9598    0.6426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5826    3.9627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2971    3.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0116    3.9627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  1  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  6  0  0  0
  9 12  1  0  0  0  0
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 12 13  1  6  0  0  0
 14 15  2  0  0  0  0
  2 16  1  1  0  0  0
  3 17  1  1  0  0  0
  4 18  1  1  0  0  0
  5 19  1  6  0  0  0
 16 20  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 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 21  1  0  0  0  0
 21 18  1  6  0  0  0
 25 27  1  6  0  0  0
 23 28  1  6  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 30  1  0  0  0  0
 34 36  1  1  0  0  0
 33 37  1  1  0  0  0
 32 38  1  1  0  0  0
 31 39  1  6  0  0  0
 24 40  1  1  0  0  0
 41 40  1  1  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
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 46 41  1  0  0  0  0
 43 47  1  1  0  0  0
 44 48  1  1  0  0  0
 47 49  1  0  0  0  0
 46 50  1  6  0  0  0
 45 51  1  1  0  0  0
 52 51  1  6  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 52  1  0  0  0  0
 56 58  1  6  0  0  0
 54 59  1  6  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 59 62  1  0  0  0  0
 60 63  1  1  0  0  0
 63 64  1  0  0  0  0
 10 65  1  0  0  0  0
 65 66  1  0  0  0  0
 10 67  1  1  0  0  0
 22 68  1  1  0  0  0
 52 69  1  1  0  0  0
 55 70  1  1  0  0  0
 68 72  1  0  0  0  0
 71 72  2  0  0  0  0
 72 73  1  0  0  0  0
 69 74  2  0  0  0  0
 69 75  1  0  0  0  0
 70 77  1  0  0  0  0
 76 77  2  0  0  0  0
 77 78  1  0  0  0  0
M  STY  3   1 SUP   2 SUP   3 SUP
M  SAL   1  4  68  71  72  73
M  SBL   1  1  72
M  SMT   1 ^NHAc
M  SAP   1  1  68  22  1
M  SCL   1 CXN
M  SDS EXP  1   1
M  SAL   2  3  69  74  75
M  SBL   2  1  73
M  SMT   2 ^COOH
M  SAP   2  1  69  52  1
M  SCL   2 CXN
M  SDS EXP  1   2
M  SAL   3  4  70  76  77  78
M  SBL   3  1  74
M  SMT   3 NHAc
M  SAP   3  1  70  55  1
M  SCL   3 CXN
M  SDS EXP  1   3
M  END
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3D MOL for HMDB0006614 (Sialyl Lex penta)

HMDB0006614
     RDKit          3D
Sialyl Lex penta
150154  0  0  0  0  0  0  0  0999 V2000
   -4.8163    3.3896   -6.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3918    3.2943   -6.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5837    2.9402   -6.9486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9774    3.5761   -4.7142 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5770    3.4941   -4.2742 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3703    2.0884   -3.7470 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8965    1.3024   -4.8006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3804    2.0180   -2.6327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6451    3.1169   -1.6304 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3237    3.0188   -0.6305 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6098    3.2676   -1.0183 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1415    4.5355   -0.2892 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2964    5.5751   -0.6122 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1200    4.2559    1.2041 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3925    5.3585    1.8905 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3459    5.1740    3.2842 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5238    2.9894    1.4254 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5242    2.0791    0.9797 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2013    0.8046    1.3642 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1137    0.2903    2.3091 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7369   -0.9503    1.7225 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2048   -1.0147    2.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9021    0.0897    1.7260 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1047   -2.1131    2.2139 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7074   -1.9308    1.9066 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0647   -3.1393    1.9478 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6406   -3.6379    0.7593 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3696   -4.9595    0.5624 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5162   -4.9957    1.3960 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5778   -6.1598    0.8650 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7667   -6.4755    2.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2266   -7.7060    2.6997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7680   -6.1510    0.6297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0312   -5.0854   -0.2447 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2323   -5.1216   -0.8753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1955   -5.3136   -2.2233 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5258   -4.1340   -3.0943 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5912   -3.0999   -2.9423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9323   -3.5862   -2.8762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1839   -2.5561   -3.8033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9976   -6.4942   -2.6508 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3485   -6.4456   -2.2853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4499   -7.8407   -2.3245 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1052   -7.9760   -2.5996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8440   -8.2465   -0.9683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0710   -8.7445   -0.2023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8561   -3.8561    0.6153 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5337   -2.8201    0.0260 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1825   -1.0461    2.9878 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0139   -0.2985    2.5978 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1856   -0.3738    3.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4092    0.3757    3.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2094   -1.1122    4.3810 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2883   -0.1091    3.5005 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1038   -0.8128    4.3770 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1090   -0.2856    5.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5594   -1.1257    6.5994 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4266   -1.9582    7.2569 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7761   -3.3477    7.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7565   -2.1240    6.5994 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6229   -2.7259    5.3678 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4133   -0.7677    6.5551 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6023   -0.8101    5.8149 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4642    0.2654    6.0443 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2910    1.3319    6.9411 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5589    2.1665   -0.5182 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8216    2.4449   -1.0046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9601    2.8520   -0.9562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0042    2.8658   -1.6129 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0006614 (Sialyl Lex penta)


  Mrv0541 06301311382D          

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  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  1  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  6  0  0  0
  9 12  1  0  0  0  0
 12 14  1  0  0  0  0
 12 13  1  6  0  0  0
 14 15  2  0  0  0  0
  2 16  1  1  0  0  0
  3 17  1  1  0  0  0
  4 18  1  1  0  0  0
  5 19  1  6  0  0  0
 16 20  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 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 21  1  0  0  0  0
 21 18  1  6  0  0  0
 25 27  1  6  0  0  0
 23 28  1  6  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 30  1  0  0  0  0
 34 36  1  1  0  0  0
 33 37  1  1  0  0  0
 32 38  1  1  0  0  0
 31 39  1  6  0  0  0
 24 40  1  1  0  0  0
 41 40  1  1  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 41  1  0  0  0  0
 43 47  1  1  0  0  0
 44 48  1  1  0  0  0
 47 49  1  0  0  0  0
 46 50  1  6  0  0  0
 45 51  1  1  0  0  0
 52 51  1  6  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 52  1  0  0  0  0
 56 58  1  6  0  0  0
 54 59  1  6  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 59 62  1  0  0  0  0
 60 63  1  1  0  0  0
 63 64  1  0  0  0  0
 10 65  1  0  0  0  0
 65 66  1  0  0  0  0
 10 67  1  1  0  0  0
 22 68  1  1  0  0  0
 52 69  1  1  0  0  0
 55 70  1  1  0  0  0
 68 72  1  0  0  0  0
 71 72  2  0  0  0  0
 72 73  1  0  0  0  0
 69 74  2  0  0  0  0
 69 75  1  0  0  0  0
 70 77  1  0  0  0  0
 76 77  2  0  0  0  0
 77 78  1  0  0  0  0
M  STY  3   1 SUP   2 SUP   3 SUP
M  SAL   1  4  68  71  72  73
M  SBL   1  1  72
M  SMT   1 ^NHAc
M  SAP   1  1  68  22  1
M  SCL   1 CXN
M  SDS EXP  1   1
M  SAL   2  3  69  74  75
M  SBL   2  1  73
M  SMT   2 ^COOH
M  SAP   2  1  69  52  1
M  SCL   2 CXN
M  SDS EXP  1   2
M  SAL   3  4  70  76  77  78
M  SBL   3  1  74
M  SMT   3 NHAc
M  SAP   3  1  70  55  1
M  SCL   3 CXN
M  SDS EXP  1   3
M  END
> <DATABASE_ID>
HMDB0006614

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@@H]1OC(O[C@@H]2[C@@H](NC(C)=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)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)C(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)75-35-22(45-13(3)53)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)72-20(10-51)33(35)74-41-31(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>
MIEFTLKRJLOCFD-WXGLPKFQSA-N

> <FORMULA>
C43H72N2O33

> <MOLECULAR_WEIGHT>
1145.0254

> <EXACT_MASS>
1144.40173284

> <JCHEM_ACCEPTOR_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
109.00468310142801

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
21

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.48

> <JCHEM_LOGP>
-12.295062319333331

> <ALOGPS_LOGS>
-0.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.398124753580685

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.837864781855932

> <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>
1.30e+02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0006614 (Sialyl Lex penta)

HMDB0006614
     RDKit          3D
Sialyl Lex penta
150154  0  0  0  0  0  0  0  0999 V2000
   -4.8163    3.3896   -6.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3918    3.2943   -6.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5837    2.9402   -6.9486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9774    3.5761   -4.7142 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5770    3.4941   -4.2742 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3703    2.0884   -3.7470 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8965    1.3024   -4.8006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3804    2.0180   -2.6327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6451    3.1169   -1.6304 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3237    3.0188   -0.6305 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6098    3.2676   -1.0183 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1415    4.5355   -0.2892 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2964    5.5751   -0.6122 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1200    4.2559    1.2041 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3925    5.3585    1.8905 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3459    5.1740    3.2842 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5238    2.9894    1.4254 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5242    2.0791    0.9797 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2013    0.8046    1.3642 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1137    0.2903    2.3091 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7369   -0.9503    1.7225 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2048   -1.0147    2.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9021    0.0897    1.7260 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1047   -2.1131    2.2139 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7074   -1.9308    1.9066 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0647   -3.1393    1.9478 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6406   -3.6379    0.7593 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3696   -4.9595    0.5624 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5162   -4.9957    1.3960 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5778   -6.1598    0.8650 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7667   -6.4755    2.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2266   -7.7060    2.6997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7680   -6.1510    0.6297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0312   -5.0854   -0.2447 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2323   -5.1216   -0.8753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1955   -5.3136   -2.2233 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5258   -4.1340   -3.0943 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5912   -3.0999   -2.9423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9323   -3.5862   -2.8762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1839   -2.5561   -3.8033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9976   -6.4942   -2.6508 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3485   -6.4456   -2.2853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4499   -7.8407   -2.3245 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1052   -7.9760   -2.5996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8440   -8.2465   -0.9683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0710   -8.7445   -0.2023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8561   -3.8561    0.6153 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5337   -2.8201    0.0260 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1825   -1.0461    2.9878 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0139   -0.2985    2.5978 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1856   -0.3738    3.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4092    0.3757    3.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2094   -1.1122    4.3810 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2883   -0.1091    3.5005 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1038   -0.8128    4.3770 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1090   -0.2856    5.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5594   -1.1257    6.5994 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4266   -1.9582    7.2569 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7761   -3.3477    7.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7565   -2.1240    6.5994 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6229   -2.7259    5.3678 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4133   -0.7677    6.5551 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6023   -0.8101    5.8149 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4642    0.2654    6.0443 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2910    1.3319    6.9411 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5589    2.1665   -0.5182 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8216    2.4449   -1.0046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9601    2.8520   -0.9562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0042    2.8658   -1.6129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0017    2.5954    0.3871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6682    4.3461   -2.1590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2882    4.5940   -3.3377 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4016    5.6400   -4.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8637    5.1434   -4.2902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0534    6.3433   -5.1780 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1774    5.5711   -6.3205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2471    7.5763   -5.5932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9722    8.2136   -6.5956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3936    4.0671   -5.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2561    2.3640   -6.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9616    3.7045   -7.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6930    3.8589   -4.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9040    3.5672   -5.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3618    1.6577   -3.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6593    0.8814   -5.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6244    2.1006   -3.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5519    1.0562   -2.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092    3.4878   -2.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1421    4.7120   -0.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6704    6.1533   -1.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1432    4.1841    1.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8424    6.3501    1.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3317    5.4410    1.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6763    5.8512    3.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    2.3485    1.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8882    1.0595    2.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7718   -0.9268    0.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6675   -1.9131    1.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2652   -1.0409    3.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9169    0.7634    2.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7328   -1.4327    0.9524 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9227   -2.9773   -0.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7837   -5.0239   -0.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0751   -5.7684    1.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9940   -7.0490    0.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8014   -6.3386    2.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1480   -5.7033    2.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7266   -7.6926    2.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1602   -5.1112   -0.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0909   -5.5086   -2.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4728   -4.4607   -4.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6808   -3.4920   -3.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9952   -3.2462   -1.8448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7218   -4.3419   -3.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2905   -2.1275   -3.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0735   -6.4997   -3.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4020   -6.2556   -1.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0202   -8.5719   -3.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7805   -8.7776   -2.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8610   -8.0892   -0.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -4.0456    1.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7650   -2.0898    0.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8726   -1.6560    3.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0061    0.3139    1.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1459    0.3240    3.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9102   -0.0493    2.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1542    1.4650    2.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7823    0.7466    3.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4178    0.6103    5.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5673   -1.6815    8.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1569   -3.4375    6.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5596   -4.1187    7.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0727   -3.3657    8.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3573   -2.8101    7.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3864   -3.2833    5.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6404   -0.5009    7.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6398   -1.6874    5.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8912    0.7144    5.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6274    1.0897    7.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2228    1.1746   -0.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8156    2.8326   -1.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1651    3.2966    1.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2444    5.1938   -3.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2167    6.4579   -3.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8857    4.1739   -4.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0766    6.7001   -4.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5345    6.1509   -7.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1011    8.2856   -4.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7071    7.2092   -6.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4034    8.8427   -7.1077 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  1
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 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
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 41 42  1  0
 41 43  1  0
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 45 46  2  0
 34 47  1  0
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 25 49  1  0
 49 50  1  0
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 51 52  1  0
 51 53  2  0
 49 54  1  0
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  5 83  1  6
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 74145  1  0
 75146  1  1
 76147  1  0
 77148  1  0
 77149  1  0
 78150  1  0
M  END
Download

PDB for HMDB0006614 (Sialyl Lex 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  O   UNK     0      -8.851   2.784   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -8.851   1.244   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.518   0.474   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.184   1.244   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.184   2.784   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.518   3.554   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -7.518   5.089   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -8.851   5.859   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -10.180   5.091   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.851   7.399   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0     -10.180   3.557   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0     -11.509   5.859   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0     -11.509   7.393   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0     -12.843   5.089   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0     -14.331   5.487   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0     -10.180   0.477   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -7.518  -1.061   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -4.855   0.477   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -4.855   3.551   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0     -11.509   1.244   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -4.085  -0.857   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.085  -2.397   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.751  -3.167   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.418  -2.397   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.418  -0.857   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -2.751  -0.087   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.088  -0.090   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -2.751  -4.707   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -0.088   1.450   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -1.417  -5.477   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.417  -7.017   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.084  -7.787   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.250  -7.017   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.250  -5.477   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -0.084  -4.707   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       2.584  -4.707   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       2.584  -7.787   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -0.083  -9.327   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -2.751  -7.787   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -0.049  -3.110   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       1.287  -2.407   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       2.620  -3.177   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       3.954  -2.407   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       3.954  -0.867   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.620  -0.097   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.287  -0.867   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       5.283  -3.174   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       5.283  -0.099   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       6.612  -2.407   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -0.346  -1.291   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       2.687   2.007   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       4.020   2.777   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       5.354   2.007   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       6.688   2.777   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       6.688   4.317   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       5.354   5.087   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       4.020   4.317   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       5.354   6.622   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0       8.017   2.010   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       9.350   2.780   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      10.684   2.010   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       8.017   0.470   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0       9.350   4.320   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      10.684   5.090   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0     -10.185   8.169   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0     -10.185   9.709   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      -7.517   8.169   0.000  0.00  0.00           O+0
HETATM   68  N   ^NHAc     1      -5.418  -3.167   0.000  0.00  0.00           N+0
HETATM   69  C   ^COOH     2       3.470   1.111   0.000  0.00  0.00           C+0
HETATM   70  N   NHAc     3       8.021   5.087   0.000  0.00  0.00           N+0
HETATM   71  O   ^NHAc     1      -4.085  -5.477   0.000  0.00  0.00           O+0
HETATM   72  C   ^NHAc     1      -5.418  -4.707   0.000  0.00  0.00           C+0
HETATM   73  C   ^NHAc     1      -6.752  -5.477   0.000  0.00  0.00           C+0
HETATM   74  O   ^COOH     2       4.345  -0.062   0.000  0.00  0.00           O+0
HETATM   75  O   ^COOH     2       1.792   1.200   0.000  0.00  0.00           O+0
HETATM   76  O   NHAc     3       6.688   7.397   0.000  0.00  0.00           O+0
HETATM   77  C   NHAc     3       8.021   6.627   0.000  0.00  0.00           C+0
HETATM   78  C   NHAc     3       9.355   7.397   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   16                                                  
CONECT    3    2    4   17                                                  
CONECT    4    3    5   18                                                  
CONECT    5    4    6   19                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8   11   12                                                  
CONECT   10    8   65   67                                                  
CONECT   11    9                                                            
CONECT   12    9   14   13                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14                                                            
CONECT   16    2   20                                                       
CONECT   17    3                                                            
CONECT   18    4   21                                                       
CONECT   19    5                                                            
CONECT   20   16                                                            
CONECT   21   22   26   18                                                  
CONECT   22   21   23   68                                                  
CONECT   23   22   24   28                                                  
CONECT   24   23   25   40                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25   21                                                       
CONECT   27   25   29                                                       
CONECT   28   23   30                                                       
CONECT   29   27                                                            
CONECT   30   28   31   35                                                  
CONECT   31   30   32   39                                                  
CONECT   32   31   33   38                                                  
CONECT   33   32   34   37                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34   30                                                       
CONECT   36   34                                                            
CONECT   37   33                                                            
CONECT   38   32                                                            
CONECT   39   31                                                            
CONECT   40   24   41                                                       
CONECT   41   40   42   46                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   47                                                  
CONECT   44   43   45   48                                                  
CONECT   45   44   46   51                                                  
CONECT   46   45   41   50                                                  
CONECT   47   43   49                                                       
CONECT   48   44                                                            
CONECT   49   47                                                            
CONECT   50   46                                                            
CONECT   51   45   52                                                       
CONECT   52   51   53   57   69                                             
CONECT   53   52   54                                                       
CONECT   54   53   55   59                                                  
CONECT   55   54   56   70                                                  
CONECT   56   55   57   58                                                  
CONECT   57   56   52                                                       
CONECT   58   56                                                            
CONECT   59   54   60   62                                                  
CONECT   60   59   61   63                                                  
CONECT   61   60                                                            
CONECT   62   59                                                            
CONECT   63   60   64                                                       
CONECT   64   63                                                            
CONECT   65   10   66                                                       
CONECT   66   65                                                            
CONECT   67   10                                                            
CONECT   68   22   72                                                       
CONECT   69   52   74   75                                                  
CONECT   70   55   77                                                       
CONECT   71   72                                                            
CONECT   72   68   71   73                                                  
CONECT   73   72                                                            
CONECT   74   69                                                            
CONECT   75   69                                                            
CONECT   76   77                                                            
CONECT   77   70   76   78                                                  
CONECT   78   77                                                            
MASTER        0    0    0    0    0    0    0    0   78    0  164    0
END
Download

3D PDB for HMDB0006614 (Sialyl Lex penta)

COMPND    HMDB0006614
HETATM    1  C1  UNL     1      -4.816   3.390  -6.451  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.392   3.294  -6.030  1.00  0.00           C  
HETATM    3  O1  UNL     1      -2.584   2.940  -6.949  1.00  0.00           O  
HETATM    4  N1  UNL     1      -2.977   3.576  -4.714  1.00  0.00           N  
HETATM    5  C3  UNL     1      -1.577   3.494  -4.274  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.370   2.088  -3.747  1.00  0.00           C  
HETATM    7  O2  UNL     1      -0.897   1.302  -4.801  1.00  0.00           O  
HETATM    8  C5  UNL     1      -0.380   2.018  -2.633  1.00  0.00           C  
HETATM    9  C6  UNL     1      -0.645   3.117  -1.630  1.00  0.00           C  
HETATM   10  O3  UNL     1       0.324   3.019  -0.631  1.00  0.00           O  
HETATM   11  C7  UNL     1       1.610   3.268  -1.018  1.00  0.00           C  
HETATM   12  C8  UNL     1       2.142   4.535  -0.289  1.00  0.00           C  
HETATM   13  O4  UNL     1       1.296   5.575  -0.612  1.00  0.00           O  
HETATM   14  C9  UNL     1       2.120   4.256   1.204  1.00  0.00           C  
HETATM   15  C10 UNL     1       1.392   5.358   1.890  1.00  0.00           C  
HETATM   16  O5  UNL     1       1.346   5.174   3.284  1.00  0.00           O  
HETATM   17  O6  UNL     1       1.524   2.989   1.425  1.00  0.00           O  
HETATM   18  C11 UNL     1       2.524   2.079   0.980  1.00  0.00           C  
HETATM   19  O7  UNL     1       2.201   0.805   1.364  1.00  0.00           O  
HETATM   20  C12 UNL     1       3.114   0.290   2.309  1.00  0.00           C  
HETATM   21  C13 UNL     1       3.737  -0.950   1.723  1.00  0.00           C  
HETATM   22  C14 UNL     1       5.205  -1.015   2.167  1.00  0.00           C  
HETATM   23  O8  UNL     1       5.902   0.090   1.726  1.00  0.00           O  
HETATM   24  O9  UNL     1       3.105  -2.113   2.214  1.00  0.00           O  
HETATM   25  C15 UNL     1       1.707  -1.931   1.907  1.00  0.00           C  
HETATM   26  O10 UNL     1       1.065  -3.139   1.948  1.00  0.00           O  
HETATM   27  C16 UNL     1       0.641  -3.638   0.759  1.00  0.00           C  
HETATM   28  C17 UNL     1       1.370  -4.960   0.562  1.00  0.00           C  
HETATM   29  O11 UNL     1       2.516  -4.996   1.396  1.00  0.00           O  
HETATM   30  C18 UNL     1       0.578  -6.160   0.865  1.00  0.00           C  
HETATM   31  C19 UNL     1       0.767  -6.475   2.359  1.00  0.00           C  
HETATM   32  O12 UNL     1       0.227  -7.706   2.700  1.00  0.00           O  
HETATM   33  O13 UNL     1      -0.768  -6.151   0.630  1.00  0.00           O  
HETATM   34  C20 UNL     1      -1.031  -5.085  -0.245  1.00  0.00           C  
HETATM   35  O14 UNL     1      -2.232  -5.122  -0.875  1.00  0.00           O  
HETATM   36  C21 UNL     1      -2.196  -5.314  -2.223  1.00  0.00           C  
HETATM   37  C22 UNL     1      -2.526  -4.134  -3.094  1.00  0.00           C  
HETATM   38  O15 UNL     1      -1.591  -3.100  -2.942  1.00  0.00           O  
HETATM   39  C23 UNL     1      -3.932  -3.586  -2.876  1.00  0.00           C  
HETATM   40  O16 UNL     1      -4.184  -2.556  -3.803  1.00  0.00           O  
HETATM   41  C24 UNL     1      -2.998  -6.494  -2.651  1.00  0.00           C  
HETATM   42  O17 UNL     1      -4.349  -6.446  -2.285  1.00  0.00           O  
HETATM   43  C25 UNL     1      -2.450  -7.841  -2.325  1.00  0.00           C  
HETATM   44  O18 UNL     1      -1.105  -7.976  -2.600  1.00  0.00           O  
HETATM   45  C26 UNL     1      -2.844  -8.246  -0.968  1.00  0.00           C  
HETATM   46  O19 UNL     1      -2.071  -8.745  -0.202  1.00  0.00           O  
HETATM   47  C27 UNL     1      -0.856  -3.856   0.615  1.00  0.00           C  
HETATM   48  O20 UNL     1      -1.534  -2.820   0.026  1.00  0.00           O  
HETATM   49  C28 UNL     1       1.182  -1.046   2.988  1.00  0.00           C  
HETATM   50  N2  UNL     1       0.014  -0.298   2.598  1.00  0.00           N  
HETATM   51  C29 UNL     1      -1.186  -0.374   3.357  1.00  0.00           C  
HETATM   52  C30 UNL     1      -2.409   0.376   3.001  1.00  0.00           C  
HETATM   53  O21 UNL     1      -1.209  -1.112   4.381  1.00  0.00           O  
HETATM   54  C31 UNL     1       2.288  -0.109   3.501  1.00  0.00           C  
HETATM   55  O22 UNL     1       3.104  -0.813   4.377  1.00  0.00           O  
HETATM   56  C32 UNL     1       3.109  -0.286   5.667  1.00  0.00           C  
HETATM   57  O23 UNL     1       2.559  -1.126   6.599  1.00  0.00           O  
HETATM   58  C33 UNL     1       3.427  -1.958   7.257  1.00  0.00           C  
HETATM   59  C34 UNL     1       2.776  -3.348   7.291  1.00  0.00           C  
HETATM   60  C35 UNL     1       4.756  -2.124   6.599  1.00  0.00           C  
HETATM   61  O24 UNL     1       4.623  -2.726   5.368  1.00  0.00           O  
HETATM   62  C36 UNL     1       5.413  -0.768   6.555  1.00  0.00           C  
HETATM   63  O25 UNL     1       6.602  -0.810   5.815  1.00  0.00           O  
HETATM   64  C37 UNL     1       4.464   0.265   6.044  1.00  0.00           C  
HETATM   65  O26 UNL     1       4.291   1.332   6.941  1.00  0.00           O  
HETATM   66  C38 UNL     1       2.559   2.167  -0.518  1.00  0.00           C  
HETATM   67  O27 UNL     1       3.822   2.445  -1.005  1.00  0.00           O  
HETATM   68  C39 UNL     1      -1.960   2.852  -0.956  1.00  0.00           C  
HETATM   69  O28 UNL     1      -3.004   2.866  -1.613  1.00  0.00           O  
HETATM   70  O29 UNL     1      -2.002   2.595   0.387  1.00  0.00           O  
HETATM   71  O30 UNL     1      -0.668   4.346  -2.159  1.00  0.00           O  
HETATM   72  C40 UNL     1      -1.288   4.594  -3.338  1.00  0.00           C  
HETATM   73  C41 UNL     1      -0.402   5.640  -4.048  1.00  0.00           C  
HETATM   74  O31 UNL     1       0.864   5.143  -4.290  1.00  0.00           O  
HETATM   75  C42 UNL     1      -1.053   6.343  -5.178  1.00  0.00           C  
HETATM   76  O32 UNL     1      -1.177   5.571  -6.321  1.00  0.00           O  
HETATM   77  C43 UNL     1      -0.247   7.576  -5.593  1.00  0.00           C  
HETATM   78  O33 UNL     1      -0.972   8.214  -6.596  1.00  0.00           O  
HETATM   79  H1  UNL     1      -5.394   4.067  -5.787  1.00  0.00           H  
HETATM   80  H2  UNL     1      -5.256   2.364  -6.308  1.00  0.00           H  
HETATM   81  H3  UNL     1      -4.962   3.705  -7.487  1.00  0.00           H  
HETATM   82  H4  UNL     1      -3.693   3.859  -4.028  1.00  0.00           H  
HETATM   83  H5  UNL     1      -0.904   3.567  -5.175  1.00  0.00           H  
HETATM   84  H6  UNL     1      -2.362   1.658  -3.477  1.00  0.00           H  
HETATM   85  H7  UNL     1      -1.659   0.881  -5.298  1.00  0.00           H  
HETATM   86  H8  UNL     1       0.624   2.101  -3.058  1.00  0.00           H  
HETATM   87  H9  UNL     1      -0.552   1.056  -2.102  1.00  0.00           H  
HETATM   88  H10 UNL     1       1.709   3.488  -2.068  1.00  0.00           H  
HETATM   89  H11 UNL     1       3.142   4.712  -0.679  1.00  0.00           H  
HETATM   90  H12 UNL     1       1.670   6.153  -1.327  1.00  0.00           H  
HETATM   91  H13 UNL     1       3.143   4.184   1.603  1.00  0.00           H  
HETATM   92  H14 UNL     1       1.842   6.350   1.716  1.00  0.00           H  
HETATM   93  H15 UNL     1       0.332   5.441   1.558  1.00  0.00           H  
HETATM   94  H16 UNL     1       0.676   5.851   3.608  1.00  0.00           H  
HETATM   95  H17 UNL     1       3.486   2.348   1.468  1.00  0.00           H  
HETATM   96  H18 UNL     1       3.888   1.059   2.549  1.00  0.00           H  
HETATM   97  H19 UNL     1       3.772  -0.927   0.626  1.00  0.00           H  
HETATM   98  H20 UNL     1       5.668  -1.913   1.723  1.00  0.00           H  
HETATM   99  H21 UNL     1       5.265  -1.041   3.273  1.00  0.00           H  
HETATM  100  H22 UNL     1       5.917   0.763   2.430  1.00  0.00           H  
HETATM  101  H23 UNL     1       1.733  -1.433   0.952  1.00  0.00           H  
HETATM  102  H24 UNL     1       0.923  -2.977  -0.081  1.00  0.00           H  
HETATM  103  H25 UNL     1       1.784  -5.024  -0.463  1.00  0.00           H  
HETATM  104  H26 UNL     1       3.075  -5.768   1.207  1.00  0.00           H  
HETATM  105  H27 UNL     1       0.994  -7.049   0.305  1.00  0.00           H  
HETATM  106  H28 UNL     1       1.801  -6.339   2.688  1.00  0.00           H  
HETATM  107  H29 UNL     1       0.148  -5.703   2.891  1.00  0.00           H  
HETATM  108  H30 UNL     1      -0.727  -7.693   2.380  1.00  0.00           H  
HETATM  109  H31 UNL     1      -0.160  -5.111  -0.969  1.00  0.00           H  
HETATM  110  H32 UNL     1      -1.091  -5.509  -2.497  1.00  0.00           H  
HETATM  111  H33 UNL     1      -2.473  -4.461  -4.146  1.00  0.00           H  
HETATM  112  H34 UNL     1      -0.681  -3.492  -3.032  1.00  0.00           H  
HETATM  113  H35 UNL     1      -3.995  -3.246  -1.845  1.00  0.00           H  
HETATM  114  H36 UNL     1      -4.722  -4.342  -3.044  1.00  0.00           H  
HETATM  115  H37 UNL     1      -3.290  -2.127  -4.000  1.00  0.00           H  
HETATM  116  H38 UNL     1      -3.073  -6.500  -3.805  1.00  0.00           H  
HETATM  117  H39 UNL     1      -4.402  -6.256  -1.336  1.00  0.00           H  
HETATM  118  H40 UNL     1      -3.020  -8.572  -3.018  1.00  0.00           H  
HETATM  119  H41 UNL     1      -0.781  -8.778  -2.096  1.00  0.00           H  
HETATM  120  H42 UNL     1      -3.861  -8.089  -0.657  1.00  0.00           H  
HETATM  121  H43 UNL     1      -1.229  -4.046   1.664  1.00  0.00           H  
HETATM  122  H44 UNL     1      -1.765  -2.090   0.632  1.00  0.00           H  
HETATM  123  H45 UNL     1       0.873  -1.656   3.888  1.00  0.00           H  
HETATM  124  H46 UNL     1      -0.006   0.314   1.759  1.00  0.00           H  
HETATM  125  H47 UNL     1      -3.146   0.324   3.847  1.00  0.00           H  
HETATM  126  H48 UNL     1      -2.910  -0.049   2.112  1.00  0.00           H  
HETATM  127  H49 UNL     1      -2.154   1.465   2.877  1.00  0.00           H  
HETATM  128  H50 UNL     1       1.782   0.747   3.980  1.00  0.00           H  
HETATM  129  H51 UNL     1       2.418   0.610   5.615  1.00  0.00           H  
HETATM  130  H52 UNL     1       3.567  -1.682   8.324  1.00  0.00           H  
HETATM  131  H53 UNL     1       2.157  -3.437   6.377  1.00  0.00           H  
HETATM  132  H54 UNL     1       3.560  -4.119   7.352  1.00  0.00           H  
HETATM  133  H55 UNL     1       2.073  -3.366   8.167  1.00  0.00           H  
HETATM  134  H56 UNL     1       5.357  -2.810   7.238  1.00  0.00           H  
HETATM  135  H57 UNL     1       5.386  -3.283   5.136  1.00  0.00           H  
HETATM  136  H58 UNL     1       5.640  -0.501   7.621  1.00  0.00           H  
HETATM  137  H59 UNL     1       6.640  -1.687   5.371  1.00  0.00           H  
HETATM  138  H60 UNL     1       4.891   0.714   5.122  1.00  0.00           H  
HETATM  139  H61 UNL     1       4.627   1.090   7.846  1.00  0.00           H  
HETATM  140  H62 UNL     1       2.223   1.175  -0.940  1.00  0.00           H  
HETATM  141  H63 UNL     1       3.816   2.833  -1.909  1.00  0.00           H  
HETATM  142  H64 UNL     1      -2.165   3.297   1.102  1.00  0.00           H  
HETATM  143  H65 UNL     1      -2.244   5.194  -3.143  1.00  0.00           H  
HETATM  144  H66 UNL     1      -0.217   6.458  -3.252  1.00  0.00           H  
HETATM  145  H67 UNL     1       0.886   4.174  -4.251  1.00  0.00           H  
HETATM  146  H68 UNL     1      -2.077   6.700  -4.884  1.00  0.00           H  
HETATM  147  H69 UNL     1      -1.535   6.151  -7.046  1.00  0.00           H  
HETATM  148  H70 UNL     1      -0.101   8.286  -4.772  1.00  0.00           H  
HETATM  149  H71 UNL     1       0.707   7.209  -6.023  1.00  0.00           H  
HETATM  150  H72 UNL     1      -0.403   8.843  -7.108  1.00  0.00           H  
CONECT    1    2   79   80   81
CONECT    2    3    3    4
CONECT    4    5   82
CONECT    5    6   72   83
CONECT    6    7    8   84
CONECT    7   85
CONECT    8    9   86   87
CONECT    9   10   68   71
CONECT   10   11
CONECT   11   12   66   88
CONECT   12   13   14   89
CONECT   13   90
CONECT   14   15   17   91
CONECT   15   16   92   93
CONECT   16   94
CONECT   17   18
CONECT   18   19   66   95
CONECT   19   20
CONECT   20   21   54   96
CONECT   21   22   24   97
CONECT   22   23   98   99
CONECT   23  100
CONECT   24   25
CONECT   25   26   49  101
CONECT   26   27
CONECT   27   28   47  102
CONECT   28   29   30  103
CONECT   29  104
CONECT   30   31   33  105
CONECT   31   32  106  107
CONECT   32  108
CONECT   33   34
CONECT   34   35   47  109
CONECT   35   36
CONECT   36   37   41  110
CONECT   37   38   39  111
CONECT   38  112
CONECT   39   40  113  114
CONECT   40  115
CONECT   41   42   43  116
CONECT   42  117
CONECT   43   44   45  118
CONECT   44  119
CONECT   45   46   46  120
CONECT   47   48  121
CONECT   48  122
CONECT   49   50   54  123
CONECT   50   51  124
CONECT   51   52   53   53
CONECT   52  125  126  127
CONECT   54   55  128
CONECT   55   56
CONECT   56   57   64  129
CONECT   57   58
CONECT   58   59   60  130
CONECT   59  131  132  133
CONECT   60   61   62  134
CONECT   61  135
CONECT   62   63   64  136
CONECT   63  137
CONECT   64   65  138
CONECT   65  139
CONECT   66   67  140
CONECT   67  141
CONECT   68   69   69   70
CONECT   70  142
CONECT   71   72
CONECT   72   73  143
CONECT   73   74   75  144
CONECT   74  145
CONECT   75   76   77  146
CONECT   76  147
CONECT   77   78  148  149
CONECT   78  150
END
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SMILES for HMDB0006614 (Sialyl Lex penta)

C[C@@H]1OC(O[C@@H]2[C@@H](NC(C)=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)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)C(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 HMDB0006614 (Sialyl Lex penta)

InChI=1S/C43H72N2O33/c1-11-23(58)28(63)29(64)39(69-11)75-35-22(45-13(3)53)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)72-20(10-51)33(35)74-41-31(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
O-(N-Acetyl-alpha-neuraminosyl)-(2->3)-O-beta-D-galactopyranosyl-(1->4)-O-[6-deoxy-alpha-L-galactopyranosyl-(1->3)]-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-O-beta-D-galactopyranosyl-(1->4)- D-glucoseHMDB
O-(N-Acetyl-alpha-neuraminosyl)-(2->3)-O-beta-delta-galactopyranosyl-(1->4)-O-[6-deoxy-alpha-L-galactopyranosyl-(1->3)]-O-2-(acetylamino)-2-deoxy-beta-delta-glucopyranosyl-(1->3)-O-beta-delta-galactopyranosyl-(1->4)- D-glucoseHMDB
(2S,4S,5R,6R)-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6S)-6-{[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxan-4-yl]oxy}-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)-4-{[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(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-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6S)-6-{[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxan-4-yl]oxy}-5-acetamido-2-(hydroxymethyl)-4-{[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-[(2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
Traditional Name(2S,4S,5R,6R)-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6S)-6-{[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxan-4-yl]oxy}-5-acetamido-2-(hydroxymethyl)-4-{[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-[(2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CAS Registry Number127923-85-7
SMILES
C[C@@H]1OC(O[C@@H]2[C@@H](NC(C)=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)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)C(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)75-35-22(45-13(3)53)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)72-20(10-51)33(35)74-41-31(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 KeyMIEFTLKRJLOCFD-WXGLPKFQSA-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
PropertyValueSource
Water Solubility130 g/LALOGPS
logP-2.5ALOGPS
logP-12ChemAxon
logS-0.95ALOGPS
pKa (Strongest Acidic)2.84ChemAxon
pKa (Strongest Basic)-3.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count33ChemAxon
Hydrogen Donor Count21ChemAxon
Polar Surface Area569.01 ŲChemAxon
Rotatable Bond Count24ChemAxon
Refractivity236.83 m³·mol⁻¹ChemAxon
Polarizability109 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+293.532859911
AllCCS[M+H-H2O]+294.332859911
AllCCS[M+NH4]+292.732859911
AllCCS[M+Na]+292.532859911
AllCCS[M-H]-393.132859911
AllCCS[M+Na-2H]-399.032859911
AllCCS[M+HCOO]-405.532859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
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, 2022.2.32 minutes32390414
Predicted by Siyang on May 30, 202216.1841 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20228.9 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid735.0 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1310.6 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid274.8 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid37.0 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid250.9 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid127.8 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid521.4 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid450.4 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)1207.4 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid994.8 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid182.8 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1638.2 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid395.4 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid610.8 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate714.1 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA766.7 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water907.4 seconds40023050

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 IDFDB024005
KNApSAcK IDNot Available
Chemspider ID59651616
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131750431
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 ReferencesNot Available