Hmdb loader

Showing metabocard for Sialyl Lex tetra (HMDB0006627)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2007-05-28 10:19:14 UTC
Update Date2021-09-14 15:40:21 UTC
HMDB IDHMDB0006627
Secondary Accession Numbers
  • HMDB06627
Metabolite Identification
Common NameSialyl Lex tetra
DescriptionSialyl Lewis X (sLeX) is a tetra-saccharide glycoconjugate of membrane proteins. It acts as a ligand for the selectin proteins during cell adhesion of inflammatory process. Aberrant overexpression of sLeX is also a characteristic of various cancer cells, especially for highly malignant ones. In this paper, the sLeX-specific RNA aptamer was selected using a random RNA library and its affinity and specificity were measured by Surface Plasmon Resonance technique. (PMID: 11178986 ).
Structure
Data?1582752398
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0006627 (Sialyl Lex tetra)


  Mrv0541 06301311362D          

 67 70  0  0  0  0            999 V2000
   -5.7118   -2.5858    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7118   -3.4108    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9973   -3.8233    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2828   -3.4108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2828   -2.5858    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9973   -2.1733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9973   -4.6455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4238   -3.8219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4238   -2.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5708   -3.8219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5708   -2.1748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5708   -1.3498    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.5708    0.3002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2853   -0.1123    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.1444    1.1238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9973    1.1238    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.5738    1.2740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2883    1.6865    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.7147    2.5130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4292    0.4505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0028    2.9240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8552    2.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2883    4.1615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0028    3.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7173    4.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  3  7  1  6  0  0  0
  2  8  1  6  0  0  0
  1  9  1  6  0  0  0
  4 10  1  1  0  0  0
  5 11  1  1  0  0  0
 12 13  1  0  0  0  0
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 15 16  1  0  0  0  0
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 17 12  1  0  0  0  0
 12 11  1  6  0  0  0
 16 18  1  6  0  0  0
 14 19  1  6  0  0  0
 13 20  1  1  0  0  0
 19 21  1  0  0  0  0
 22 18  1  1  0  0  0
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 53 48  1  0  0  0  0
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 62 67  1  0  0  0  0
M  STY  3   1 SUP   2 SUP   3 SUP
M  SAL   1  4  33  34  35  36
M  SBL   1  1  35
M  SMT   1 ^NHAc
M  SAP   1  1  33  17  1
M  SCL   1 CXN
M  SDS EXP  1   1
M  SAL   2  4  61  63  64  65
M  SBL   2  1  64
M  SMT   2 NHAc
M  SAP   2  1  61  51  1
M  SCL   2 CXN
M  SDS EXP  1   2
M  SAL   3  3  62  66  67
M  SBL   3  1  65
M  SMT   3 ^COOH
M  SAP   3  1  62  48  1
M  SCL   3 CXN
M  SDS EXP  1   3
M  END
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3D MOL for HMDB0006627 (Sialyl Lex tetra)

HMDB0006627
     RDKit          3D
Sialyl Lex tetra
129132  0  0  0  0  0  0  0  0999 V2000
   -2.6568   -4.2815    2.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3951   -3.1676    1.8829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5019   -3.4920    1.3862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8680   -1.8631    1.8137 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6339   -0.8261    1.1379 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0548    0.1471    2.1699 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1167    0.9307    1.7912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2190    0.8980    2.6079 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4814    0.7368    1.8269 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5205    1.8284    0.9272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6780   -0.5622    1.1322 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.9302   -0.4538    0.4680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8524   -1.6772    2.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6958   -1.8945    2.8458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3245    2.3025    3.2599 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4568    3.2025    2.2095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5751    2.2793    4.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6877    1.5677    5.0338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9905    0.9069    2.6722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2791    1.5524    1.7108 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9457    2.8521    1.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1857    3.4720    0.2726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8209    0.7422    0.5458 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5997    0.0983    0.7507 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3530    0.6413   -0.0802 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8135   -0.3916   -0.9120 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5070    0.1227   -2.0002 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4537   -0.9439   -2.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7160   -2.0728   -2.8540 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2120    1.4053   -1.6093 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1232    1.6544   -2.5968 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7678    1.3342   -0.2060 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7070    0.3883   -0.0233 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9343    0.6722    0.4845 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9829    1.1397    1.8809 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9542    1.1833    2.5683 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1578    1.5459    2.4771 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6751    1.6004   -0.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3647    0.8500   -1.5615 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5917   -0.1071   -2.1655 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5194    0.1070   -0.8893 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5864    1.0595   -0.7459 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7953    1.0043   -1.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8700    2.0191   -1.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9745    0.0811   -2.3110 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9951   -0.4213    0.4319 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6105   -1.8372    0.5379 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1415   -2.5882   -0.5608 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1478   -2.5296    1.7804 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7439   -2.6127    1.8262 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6727   -1.9087    3.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0390   -1.7950    3.0845 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6315   -0.5661    0.4951 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5877    1.0661    0.7239 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2828    2.1744    1.5150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8748   -0.1981    0.0312 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7571    0.5764   -0.7551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7148    0.1525   -2.0810 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2976    1.1145   -2.9554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1374    0.7707   -4.2596 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6610    0.5505   -4.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8925   -0.4709   -4.6105 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2451   -1.6440   -4.2672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2481   -0.4433   -3.9424 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0634   -1.4984   -4.2657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0965   -0.3745   -2.4297 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0813    0.4225   -1.8684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6295   -3.9904    2.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1742   -4.5802    3.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7346   -5.1738    1.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9350   -1.6885    2.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5740   -1.3253    0.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3961   -0.4304    3.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0972    0.2000    3.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3497    0.9313    2.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7127    1.8091    0.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8574   -0.7629    0.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8524   -0.7525   -0.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1798   -2.5908    1.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6720   -1.4238    2.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8523   -2.2279    3.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4360    2.4944    3.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7626    3.8934    2.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4124    2.9096    3.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3409    1.9246    2.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9532    2.7241    0.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0027    3.5721    2.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6136    3.4521   -0.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6698    1.5061   -0.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0726    1.4652   -0.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8206    0.3694   -2.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1512   -1.2380   -1.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0403   -0.6299   -3.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2739   -1.9715   -3.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4730    2.2302   -1.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3267    2.6016   -2.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0950    2.3730    0.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2879    2.4932    2.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0487    2.3847   -0.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4876    2.0964    0.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7341    1.6092   -2.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -0.0387   -3.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8120   -0.6826   -1.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4874    1.8613   -0.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7567    1.5618   -0.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1893    2.3877   -2.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4748    2.8910   -0.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4563    0.1089    1.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7102   -1.7955    0.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8897   -2.7076   -1.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5259   -3.5745    1.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4734   -3.4873    2.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2389   -0.8721    3.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3358   -2.4447    3.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5014   -2.5729    3.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606    0.2137    1.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0945    1.9325    2.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3933   -0.9596   -0.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0117   -0.7060   -2.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4480    1.5775   -4.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1675    1.5304   -4.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5760    0.3304   -5.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2218   -0.2171   -3.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0128   -0.4539   -5.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7481   -2.4210   -4.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7443    0.5006   -4.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5681   -1.8020   -3.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1828   -1.3875   -2.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9971    1.3658   -2.1980 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
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
  8 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
  6 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 34 33  1  6
 34 35  1  0
 35 36  2  0
 35 37  1  0
 34 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 41 46  1  0
 46 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 46 53  1  0
 32 54  1  0
 54 55  1  0
 23 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 60 62  1  0
 62 63  1  0
 62 64  1  0
 64 65  1  0
 64 66  1  0
 66 67  1  0
 56  5  1  0
 66 58  1  0
 54 25  1  0
 53 34  1  0
  1 68  1  0
  1 69  1  0
  1 70  1  0
  4 71  1  0
  5 72  1  6
  6 73  1  1
  8 74  1  1
  9 75  1  1
 10 76  1  0
 11 77  1  6
 12 78  1  0
 13 79  1  0
 13 80  1  0
 14 81  1  0
 15 82  1  1
 16 83  1  0
 17 84  1  0
 20 85  1  1
 21 86  1  0
 21 87  1  0
 22 88  1  0
 23 89  1  6
 25 90  1  6
 27 91  1  6
 28 92  1  0
 28 93  1  0
 29 94  1  0
 30 95  1  1
 31 96  1  0
 32 97  1  1
 37 98  1  0
 38 99  1  0
 38100  1  0
 39101  1  6
 40102  1  0
 41103  1  6
 42104  1  0
 44105  1  0
 44106  1  0
 44107  1  0
 46108  1  1
 47109  1  1
 48110  1  0
 49111  1  6
 50112  1  0
 51113  1  0
 51114  1  0
 52115  1  0
 54116  1  1
 55117  1  0
 56118  1  6
 58119  1  1
 60120  1  6
 61121  1  0
 61122  1  0
 61123  1  0
 62124  1  6
 63125  1  0
 64126  1  6
 65127  1  0
 66128  1  1
 67129  1  0
M  END
Download

3D SDF for HMDB0006627 (Sialyl Lex tetra)


  Mrv0541 06301311362D          

 67 70  0  0  0  0            999 V2000
   -5.7118   -2.5858    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7118   -3.4108    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9973   -3.8233    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2828   -3.4108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2828   -2.5858    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9973   -2.1733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9973   -4.6455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4238   -3.8219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4238   -2.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5708   -3.8219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5708   -2.1748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5708   -1.3498    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8564   -0.9373    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8564   -0.1123    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5708    0.3002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2853   -0.1123    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2853   -0.9373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9973    0.2988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1444    0.2988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1419   -1.3498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1444    1.1238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9973    1.1238    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7117    1.5363    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2828    1.5363    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2828    2.3613    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9972    2.7738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5683    1.1237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7117    2.3613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5683    2.7737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8538    2.3612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4262    1.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4262    0.2988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9973   -1.3483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7091   -0.1150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7092   -0.9372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4213   -1.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4275   -0.9373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7131   -1.3498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0014   -0.9373    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0014   -0.1123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7131    0.3002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4275   -0.1123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7041    0.7003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7134    0.2988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7134   -1.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7241    1.1032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4254   -0.9373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1407    1.6865    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5738    1.2740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2883    1.6865    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2883    2.5115    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5738    2.9240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1407    2.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5738    3.7490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0002    1.2755    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0002    0.4533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7147    1.6880    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7147    2.5130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4292    1.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4292    0.4505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0028    2.9240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8552    2.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2883    4.1615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0028    3.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7173    4.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8552    2.9212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5670    1.6880    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  6  0  0  0
  2  8  1  6  0  0  0
  1  9  1  6  0  0  0
  4 10  1  1  0  0  0
  5 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 12 11  1  6  0  0  0
 16 18  1  6  0  0  0
 14 19  1  6  0  0  0
 13 20  1  1  0  0  0
 19 21  1  0  0  0  0
 22 18  1  1  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 31  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  1  6  0  0  0
 23 28  1  6  0  0  0
 25 29  1  6  0  0  0
 29 30  1  0  0  0  0
 31 32  2  0  0  0  0
 37 20  1  1  0  0  0
 17 33  1  1  0  0  0
 33 35  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 37  1  0  0  0  0
 42 43  1  6  0  0  0
 40 44  1  1  0  0  0
 39 45  1  1  0  0  0
 41 46  1  1  0  0  0
 45 47  1  0  0  0  0
 48 46  1  6  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 48  1  0  0  0  0
 52 54  1  6  0  0  0
 50 55  1  6  0  0  0
 55 56  1  1  0  0  0
 55 57  1  0  0  0  0
 57 58  1  0  0  0  0
 57 59  1  6  0  0  0
 59 60  1  0  0  0  0
 51 61  1  1  0  0  0
 48 62  1  1  0  0  0
 61 64  1  0  0  0  0
 63 64  2  0  0  0  0
 64 65  1  0  0  0  0
 62 66  2  0  0  0  0
 62 67  1  0  0  0  0
M  STY  3   1 SUP   2 SUP   3 SUP
M  SAL   1  4  33  34  35  36
M  SBL   1  1  35
M  SMT   1 ^NHAc
M  SAP   1  1  33  17  1
M  SCL   1 CXN
M  SDS EXP  1   1
M  SAL   2  4  61  63  64  65
M  SBL   2  1  64
M  SMT   2 NHAc
M  SAP   2  1  61  51  1
M  SCL   2 CXN
M  SDS EXP  1   2
M  SAL   3  3  62  66  67
M  SBL   3  1  65
M  SMT   3 ^COOH
M  SAP   3  1  62  48  1
M  SCL   3 CXN
M  SDS EXP  1   3
M  END
> <DATABASE_ID>
HMDB0006627

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O[C@@H]([C@@H](O)C=O)[C@@H](O)[C@H](O)CO)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@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/C37H62N2O28/c1-10-21(51)25(55)26(56)34(60-10)65-31-20(39-12(3)46)33(63-28(16(50)7-42)22(52)14(48)5-40)62-18(9-44)29(31)64-35-27(57)32(24(54)17(8-43)61-35)67-37(36(58)59)4-13(47)19(38-11(2)45)30(66-37)23(53)15(49)6-41/h7,10,13-35,40-41,43-44,47-57H,4-6,8-9H2,1-3H3,(H,38,45)(H,39,46)(H,58,59)/t10-,13-,14+,15+,16-,17+,18+,19+,20+,21+,22-,23+,24-,25+,26-,27+,28-,29+,30+,31+,32-,33-,34-,35-,37-/m0/s1

> <INCHI_KEY>
HQNBIPWULVCDPY-CPXHVKNHSA-N

> <FORMULA>
C37H62N2O28

> <MOLECULAR_WEIGHT>
982.8848

> <EXACT_MASS>
982.34890941

> <JCHEM_ACCEPTOR_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
93.1796963368661

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
18

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.62

> <JCHEM_LOGP>
-10.524226673666668

> <ALOGPS_LOGS>
-1.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.450255868443483

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8378647819911493

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6765049980553135

> <JCHEM_POLAR_SURFACE_AREA>
489.8600000000001

> <JCHEM_REFRACTIVITY>
204.41440000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.66e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0006627 (Sialyl Lex tetra)

HMDB0006627
     RDKit          3D
Sialyl Lex tetra
129132  0  0  0  0  0  0  0  0999 V2000
   -2.6568   -4.2815    2.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3951   -3.1676    1.8829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5019   -3.4920    1.3862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8680   -1.8631    1.8137 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6339   -0.8261    1.1379 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0548    0.1471    2.1699 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1167    0.9307    1.7912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2190    0.8980    2.6079 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4814    0.7368    1.8269 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5205    1.8284    0.9272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6780   -0.5622    1.1322 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.9302   -0.4538    0.4680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8524   -1.6772    2.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6958   -1.8945    2.8458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3245    2.3025    3.2599 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4568    3.2025    2.2095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5751    2.2793    4.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6877    1.5677    5.0338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9905    0.9069    2.6722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2791    1.5524    1.7108 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9457    2.8521    1.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1857    3.4720    0.2726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8209    0.7422    0.5458 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5997    0.0983    0.7507 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3530    0.6413   -0.0802 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8135   -0.3916   -0.9120 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5070    0.1227   -2.0002 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4537   -0.9439   -2.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7160   -2.0728   -2.8540 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2120    1.4053   -1.6093 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1232    1.6544   -2.5968 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7678    1.3342   -0.2060 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7070    0.3883   -0.0233 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9343    0.6722    0.4845 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9829    1.1397    1.8809 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9542    1.1833    2.5683 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1578    1.5459    2.4771 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6751    1.6004   -0.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3647    0.8500   -1.5615 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5917   -0.1071   -2.1655 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5194    0.1070   -0.8893 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5864    1.0595   -0.7459 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7953    1.0043   -1.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8700    2.0191   -1.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9745    0.0811   -2.3110 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9951   -0.4213    0.4319 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6105   -1.8372    0.5379 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1415   -2.5882   -0.5608 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1478   -2.5296    1.7804 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7439   -2.6127    1.8262 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6727   -1.9087    3.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0390   -1.7950    3.0845 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6315   -0.5661    0.4951 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5877    1.0661    0.7239 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2828    2.1744    1.5150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8748   -0.1981    0.0312 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7571    0.5764   -0.7551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7148    0.1525   -2.0810 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2976    1.1145   -2.9554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1374    0.7707   -4.2596 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6610    0.5505   -4.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8925   -0.4709   -4.6105 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2451   -1.6440   -4.2672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2481   -0.4433   -3.9424 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0634   -1.4984   -4.2657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0965   -0.3745   -2.4297 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0813    0.4225   -1.8684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6295   -3.9904    2.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1742   -4.5802    3.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7346   -5.1738    1.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9350   -1.6885    2.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5740   -1.3253    0.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3961   -0.4304    3.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0972    0.2000    3.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3497    0.9313    2.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7127    1.8091    0.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8574   -0.7629    0.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8524   -0.7525   -0.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1798   -2.5908    1.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6720   -1.4238    2.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8523   -2.2279    3.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4360    2.4944    3.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7626    3.8934    2.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4124    2.9096    3.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3409    1.9246    2.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9532    2.7241    0.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0027    3.5721    2.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6136    3.4521   -0.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6698    1.5061   -0.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0726    1.4652   -0.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8206    0.3694   -2.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1512   -1.2380   -1.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0403   -0.6299   -3.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2739   -1.9715   -3.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4730    2.2302   -1.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3267    2.6016   -2.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0950    2.3730    0.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2879    2.4932    2.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0487    2.3847   -0.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4876    2.0964    0.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7341    1.6092   -2.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -0.0387   -3.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8120   -0.6826   -1.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4874    1.8613   -0.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7567    1.5618   -0.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1893    2.3877   -2.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4748    2.8910   -0.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4563    0.1089    1.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7102   -1.7955    0.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8897   -2.7076   -1.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5259   -3.5745    1.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4734   -3.4873    2.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2389   -0.8721    3.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3358   -2.4447    3.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5014   -2.5729    3.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606    0.2137    1.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0945    1.9325    2.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3933   -0.9596   -0.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0117   -0.7060   -2.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4480    1.5775   -4.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1675    1.5304   -4.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5760    0.3304   -5.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2218   -0.2171   -3.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0128   -0.4539   -5.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7481   -2.4210   -4.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7443    0.5006   -4.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5681   -1.8020   -3.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1828   -1.3875   -2.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9971    1.3658   -2.1980 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
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 64126  1  6
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 66128  1  1
 67129  1  0
M  END
Download

PDB for HMDB0006627 (Sialyl Lex tetra)

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     -10.662  -4.827   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.662  -6.367   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.328  -7.137   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.995  -6.367   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.995  -4.827   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -9.328  -4.057   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -9.328  -8.672   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0     -11.991  -7.134   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0     -11.991  -4.060   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -6.665  -7.134   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -6.665  -4.060   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -6.665  -2.520   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.332  -1.750   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.332  -0.210   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -6.665   0.560   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -7.999  -0.210   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -7.999  -1.750   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -9.328   0.558   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -4.003   0.558   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -3.998  -2.520   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -4.003   2.098   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -9.328   2.098   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -10.662   2.868   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -7.995   2.868   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -7.995   4.408   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -9.328   5.178   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -6.661   2.098   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0     -10.662   4.408   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -6.661   5.178   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -5.327   4.408   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0     -11.996   2.098   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0     -11.996   0.558   0.000  0.00  0.00           O+0
HETATM   33  N   ^NHAc     1      -9.328  -2.517   0.000  0.00  0.00           N+0
HETATM   34  O   ^NHAc     1     -10.657  -0.215   0.000  0.00  0.00           O+0
HETATM   35  C   ^NHAc     1     -10.657  -1.749   0.000  0.00  0.00           C+0
HETATM   36  C   ^NHAc     1     -11.986  -2.516   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.665  -1.750   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -1.331  -2.520   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       0.003  -1.750   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.003  -0.210   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.331   0.560   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.665  -0.210   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -3.181   1.307   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       1.332   0.558   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       1.332  -2.517   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -1.352   2.059   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       2.661  -1.750   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -0.263   3.148   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       1.071   2.378   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       2.405   3.148   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       2.405   4.688   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       1.071   5.458   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -0.263   4.688   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       1.071   6.998   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       3.734   2.381   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       3.734   0.846   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       5.067   3.151   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       5.067   4.691   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0       6.401   2.381   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0       6.401   0.841   0.000  0.00  0.00           O+0
HETATM   61  N   NHAc     2       3.739   5.458   0.000  0.00  0.00           N+0
HETATM   62  C   ^COOH     3      -1.596   3.918   0.000  0.00  0.00           C+0
HETATM   63  O   NHAc     2       2.405   7.768   0.000  0.00  0.00           O+0
HETATM   64  C   NHAc     2       3.739   6.998   0.000  0.00  0.00           C+0
HETATM   65  C   NHAc     2       5.072   7.768   0.000  0.00  0.00           C+0
HETATM   66  O   ^COOH     3      -1.596   5.453   0.000  0.00  0.00           O+0
HETATM   67  O   ^COOH     3      -2.925   3.151   0.000  0.00  0.00           O+0
CONECT    1    2    6    9                                                  
CONECT    2    1    3    8                                                  
CONECT    3    2    4    7                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4    6   11                                                  
CONECT    6    5    1                                                       
CONECT    7    3                                                            
CONECT    8    2                                                            
CONECT    9    1                                                            
CONECT   10    4                                                            
CONECT   11    5   12                                                       
CONECT   12   13   17   11                                                  
CONECT   13   12   14   20                                                  
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16   12   33                                                  
CONECT   18   16   22                                                       
CONECT   19   14   21                                                       
CONECT   20   13   37                                                       
CONECT   21   19                                                            
CONECT   22   18   23   24                                                  
CONECT   23   22   31   28                                                  
CONECT   24   22   25   27                                                  
CONECT   25   24   26   29                                                  
CONECT   26   25                                                            
CONECT   27   24                                                            
CONECT   28   23                                                            
CONECT   29   25   30                                                       
CONECT   30   29                                                            
CONECT   31   23   32                                                       
CONECT   32   31                                                            
CONECT   33   17   35                                                       
CONECT   34   35                                                            
CONECT   35   33   34   36                                                  
CONECT   36   35                                                            
CONECT   37   20   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   45                                                  
CONECT   40   39   41   44                                                  
CONECT   41   40   42   46                                                  
CONECT   42   41   37   43                                                  
CONECT   43   42                                                            
CONECT   44   40                                                            
CONECT   45   39   47                                                       
CONECT   46   41   48                                                       
CONECT   47   45                                                            
CONECT   48   46   49   53   62                                             
CONECT   49   48   50                                                       
CONECT   50   49   51   55                                                  
CONECT   51   50   52   61                                                  
CONECT   52   51   53   54                                                  
CONECT   53   52   48                                                       
CONECT   54   52                                                            
CONECT   55   50   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   60                                                       
CONECT   60   59                                                            
CONECT   61   51   64                                                       
CONECT   62   48   66   67                                                  
CONECT   63   64                                                            
CONECT   64   61   63   65                                                  
CONECT   65   64                                                            
CONECT   66   62                                                            
CONECT   67   62                                                            
MASTER        0    0    0    0    0    0    0    0   67    0  140    0
END
Download

3D PDB for HMDB0006627 (Sialyl Lex tetra)

COMPND    HMDB0006627
HETATM    1  C1  UNL     1      -2.657  -4.281   2.568  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.395  -3.168   1.883  1.00  0.00           C  
HETATM    3  O1  UNL     1      -4.502  -3.492   1.386  1.00  0.00           O  
HETATM    4  N1  UNL     1      -2.868  -1.863   1.814  1.00  0.00           N  
HETATM    5  C3  UNL     1      -3.634  -0.826   1.138  1.00  0.00           C  
HETATM    6  C4  UNL     1      -4.055   0.147   2.170  1.00  0.00           C  
HETATM    7  O2  UNL     1      -5.117   0.931   1.791  1.00  0.00           O  
HETATM    8  C5  UNL     1      -6.219   0.898   2.608  1.00  0.00           C  
HETATM    9  C6  UNL     1      -7.481   0.737   1.827  1.00  0.00           C  
HETATM   10  O3  UNL     1      -7.521   1.828   0.927  1.00  0.00           O  
HETATM   11  C7  UNL     1      -7.678  -0.562   1.132  1.00  0.00           C  
HETATM   12  O4  UNL     1      -8.930  -0.454   0.468  1.00  0.00           O  
HETATM   13  C8  UNL     1      -7.852  -1.677   2.151  1.00  0.00           C  
HETATM   14  O5  UNL     1      -6.696  -1.895   2.846  1.00  0.00           O  
HETATM   15  C9  UNL     1      -6.325   2.302   3.260  1.00  0.00           C  
HETATM   16  O6  UNL     1      -6.457   3.202   2.209  1.00  0.00           O  
HETATM   17  C10 UNL     1      -7.575   2.279   4.072  1.00  0.00           C  
HETATM   18  O7  UNL     1      -7.688   1.568   5.034  1.00  0.00           O  
HETATM   19  O8  UNL     1      -2.991   0.907   2.672  1.00  0.00           O  
HETATM   20  C11 UNL     1      -2.279   1.552   1.711  1.00  0.00           C  
HETATM   21  C12 UNL     1      -2.946   2.852   1.256  1.00  0.00           C  
HETATM   22  O9  UNL     1      -2.186   3.472   0.273  1.00  0.00           O  
HETATM   23  C13 UNL     1      -1.821   0.742   0.546  1.00  0.00           C  
HETATM   24  O10 UNL     1      -0.600   0.098   0.751  1.00  0.00           O  
HETATM   25  C14 UNL     1       0.353   0.641  -0.080  1.00  0.00           C  
HETATM   26  O11 UNL     1       0.814  -0.392  -0.912  1.00  0.00           O  
HETATM   27  C15 UNL     1       1.507   0.123  -2.000  1.00  0.00           C  
HETATM   28  C16 UNL     1       2.454  -0.944  -2.476  1.00  0.00           C  
HETATM   29  O12 UNL     1       1.716  -2.073  -2.854  1.00  0.00           O  
HETATM   30  C17 UNL     1       2.212   1.405  -1.609  1.00  0.00           C  
HETATM   31  O13 UNL     1       3.123   1.654  -2.597  1.00  0.00           O  
HETATM   32  C18 UNL     1       2.768   1.334  -0.206  1.00  0.00           C  
HETATM   33  O14 UNL     1       3.707   0.388  -0.023  1.00  0.00           O  
HETATM   34  C19 UNL     1       4.934   0.672   0.484  1.00  0.00           C  
HETATM   35  C20 UNL     1       4.983   1.140   1.881  1.00  0.00           C  
HETATM   36  O15 UNL     1       3.954   1.183   2.568  1.00  0.00           O  
HETATM   37  O16 UNL     1       6.158   1.546   2.477  1.00  0.00           O  
HETATM   38  C21 UNL     1       5.675   1.600  -0.442  1.00  0.00           C  
HETATM   39  C22 UNL     1       6.365   0.850  -1.562  1.00  0.00           C  
HETATM   40  O17 UNL     1       5.592  -0.107  -2.166  1.00  0.00           O  
HETATM   41  C23 UNL     1       7.519   0.107  -0.889  1.00  0.00           C  
HETATM   42  N2  UNL     1       8.586   1.060  -0.746  1.00  0.00           N  
HETATM   43  C24 UNL     1       9.795   1.004  -1.478  1.00  0.00           C  
HETATM   44  C25 UNL     1      10.870   2.019  -1.288  1.00  0.00           C  
HETATM   45  O18 UNL     1       9.974   0.081  -2.311  1.00  0.00           O  
HETATM   46  C26 UNL     1       6.995  -0.421   0.432  1.00  0.00           C  
HETATM   47  C27 UNL     1       7.611  -1.837   0.538  1.00  0.00           C  
HETATM   48  O19 UNL     1       7.141  -2.588  -0.561  1.00  0.00           O  
HETATM   49  C28 UNL     1       7.148  -2.530   1.780  1.00  0.00           C  
HETATM   50  O20 UNL     1       5.744  -2.613   1.826  1.00  0.00           O  
HETATM   51  C29 UNL     1       7.673  -1.909   3.044  1.00  0.00           C  
HETATM   52  O21 UNL     1       9.039  -1.795   3.084  1.00  0.00           O  
HETATM   53  O22 UNL     1       5.631  -0.566   0.495  1.00  0.00           O  
HETATM   54  C30 UNL     1       1.588   1.066   0.724  1.00  0.00           C  
HETATM   55  O23 UNL     1       1.283   2.174   1.515  1.00  0.00           O  
HETATM   56  C31 UNL     1      -2.875  -0.198   0.031  1.00  0.00           C  
HETATM   57  O24 UNL     1      -3.757   0.576  -0.755  1.00  0.00           O  
HETATM   58  C32 UNL     1      -3.715   0.153  -2.081  1.00  0.00           C  
HETATM   59  O25 UNL     1      -3.298   1.115  -2.955  1.00  0.00           O  
HETATM   60  C33 UNL     1      -3.137   0.771  -4.260  1.00  0.00           C  
HETATM   61  C34 UNL     1      -1.661   0.551  -4.551  1.00  0.00           C  
HETATM   62  C35 UNL     1      -3.893  -0.471  -4.611  1.00  0.00           C  
HETATM   63  O26 UNL     1      -3.245  -1.644  -4.267  1.00  0.00           O  
HETATM   64  C36 UNL     1      -5.248  -0.443  -3.942  1.00  0.00           C  
HETATM   65  O27 UNL     1      -6.063  -1.498  -4.266  1.00  0.00           O  
HETATM   66  C37 UNL     1      -5.096  -0.375  -2.430  1.00  0.00           C  
HETATM   67  O28 UNL     1      -6.081   0.423  -1.868  1.00  0.00           O  
HETATM   68  H1  UNL     1      -1.629  -3.990   2.794  1.00  0.00           H  
HETATM   69  H2  UNL     1      -3.174  -4.580   3.516  1.00  0.00           H  
HETATM   70  H3  UNL     1      -2.735  -5.174   1.898  1.00  0.00           H  
HETATM   71  H4  UNL     1      -1.935  -1.689   2.255  1.00  0.00           H  
HETATM   72  H5  UNL     1      -4.574  -1.325   0.764  1.00  0.00           H  
HETATM   73  H6  UNL     1      -4.396  -0.430   3.081  1.00  0.00           H  
HETATM   74  H7  UNL     1      -6.097   0.200   3.465  1.00  0.00           H  
HETATM   75  H8  UNL     1      -8.350   0.931   2.529  1.00  0.00           H  
HETATM   76  H9  UNL     1      -6.713   1.809   0.388  1.00  0.00           H  
HETATM   77  H10 UNL     1      -6.857  -0.763   0.450  1.00  0.00           H  
HETATM   78  H11 UNL     1      -8.852  -0.753  -0.467  1.00  0.00           H  
HETATM   79  H12 UNL     1      -8.180  -2.591   1.607  1.00  0.00           H  
HETATM   80  H13 UNL     1      -8.672  -1.424   2.860  1.00  0.00           H  
HETATM   81  H14 UNL     1      -6.852  -2.228   3.759  1.00  0.00           H  
HETATM   82  H15 UNL     1      -5.436   2.494   3.875  1.00  0.00           H  
HETATM   83  H16 UNL     1      -5.763   3.893   2.218  1.00  0.00           H  
HETATM   84  H17 UNL     1      -8.412   2.910   3.806  1.00  0.00           H  
HETATM   85  H18 UNL     1      -1.341   1.925   2.227  1.00  0.00           H  
HETATM   86  H19 UNL     1      -3.953   2.724   0.875  1.00  0.00           H  
HETATM   87  H20 UNL     1      -3.003   3.572   2.105  1.00  0.00           H  
HETATM   88  H21 UNL     1      -2.614   3.452  -0.610  1.00  0.00           H  
HETATM   89  H22 UNL     1      -1.670   1.506  -0.286  1.00  0.00           H  
HETATM   90  H23 UNL     1      -0.073   1.465  -0.650  1.00  0.00           H  
HETATM   91  H24 UNL     1       0.821   0.369  -2.833  1.00  0.00           H  
HETATM   92  H25 UNL     1       3.151  -1.238  -1.648  1.00  0.00           H  
HETATM   93  H26 UNL     1       3.040  -0.630  -3.363  1.00  0.00           H  
HETATM   94  H27 UNL     1       1.274  -1.972  -3.710  1.00  0.00           H  
HETATM   95  H28 UNL     1       1.473   2.230  -1.640  1.00  0.00           H  
HETATM   96  H29 UNL     1       3.327   2.602  -2.625  1.00  0.00           H  
HETATM   97  H30 UNL     1       3.095   2.373   0.067  1.00  0.00           H  
HETATM   98  H31 UNL     1       6.288   2.493   2.736  1.00  0.00           H  
HETATM   99  H32 UNL     1       5.049   2.385  -0.905  1.00  0.00           H  
HETATM  100  H33 UNL     1       6.488   2.096   0.153  1.00  0.00           H  
HETATM  101  H34 UNL     1       6.734   1.609  -2.286  1.00  0.00           H  
HETATM  102  H35 UNL     1       5.533  -0.039  -3.138  1.00  0.00           H  
HETATM  103  H36 UNL     1       7.812  -0.683  -1.602  1.00  0.00           H  
HETATM  104  H37 UNL     1       8.487   1.861  -0.054  1.00  0.00           H  
HETATM  105  H38 UNL     1      11.757   1.562  -0.778  1.00  0.00           H  
HETATM  106  H39 UNL     1      11.189   2.388  -2.292  1.00  0.00           H  
HETATM  107  H40 UNL     1      10.475   2.891  -0.718  1.00  0.00           H  
HETATM  108  H41 UNL     1       7.456   0.109   1.293  1.00  0.00           H  
HETATM  109  H42 UNL     1       8.710  -1.796   0.539  1.00  0.00           H  
HETATM  110  H43 UNL     1       7.890  -2.708  -1.209  1.00  0.00           H  
HETATM  111  H44 UNL     1       7.526  -3.574   1.748  1.00  0.00           H  
HETATM  112  H45 UNL     1       5.473  -3.487   2.158  1.00  0.00           H  
HETATM  113  H46 UNL     1       7.239  -0.872   3.149  1.00  0.00           H  
HETATM  114  H47 UNL     1       7.336  -2.445   3.953  1.00  0.00           H  
HETATM  115  H48 UNL     1       9.501  -2.573   3.485  1.00  0.00           H  
HETATM  116  H49 UNL     1       1.761   0.214   1.409  1.00  0.00           H  
HETATM  117  H50 UNL     1       1.095   1.932   2.448  1.00  0.00           H  
HETATM  118  H51 UNL     1      -2.393  -0.960  -0.645  1.00  0.00           H  
HETATM  119  H52 UNL     1      -3.012  -0.706  -2.181  1.00  0.00           H  
HETATM  120  H53 UNL     1      -3.448   1.578  -4.973  1.00  0.00           H  
HETATM  121  H54 UNL     1      -1.167   1.530  -4.378  1.00  0.00           H  
HETATM  122  H55 UNL     1      -1.576   0.330  -5.637  1.00  0.00           H  
HETATM  123  H56 UNL     1      -1.222  -0.217  -3.908  1.00  0.00           H  
HETATM  124  H57 UNL     1      -4.013  -0.454  -5.738  1.00  0.00           H  
HETATM  125  H58 UNL     1      -3.748  -2.421  -4.600  1.00  0.00           H  
HETATM  126  H59 UNL     1      -5.744   0.501  -4.248  1.00  0.00           H  
HETATM  127  H60 UNL     1      -6.568  -1.802  -3.468  1.00  0.00           H  
HETATM  128  H61 UNL     1      -5.183  -1.388  -2.009  1.00  0.00           H  
HETATM  129  H62 UNL     1      -5.997   1.366  -2.198  1.00  0.00           H  
CONECT    1    2   68   69   70
CONECT    2    3    3    4
CONECT    4    5   71
CONECT    5    6   56   72
CONECT    6    7   19   73
CONECT    7    8
CONECT    8    9   15   74
CONECT    9   10   11   75
CONECT   10   76
CONECT   11   12   13   77
CONECT   12   78
CONECT   13   14   79   80
CONECT   14   81
CONECT   15   16   17   82
CONECT   16   83
CONECT   17   18   18   84
CONECT   19   20
CONECT   20   21   23   85
CONECT   21   22   86   87
CONECT   22   88
CONECT   23   24   56   89
CONECT   24   25
CONECT   25   26   54   90
CONECT   26   27
CONECT   27   28   30   91
CONECT   28   29   92   93
CONECT   29   94
CONECT   30   31   32   95
CONECT   31   96
CONECT   32   33   54   97
CONECT   33   34
CONECT   34   35   38   53
CONECT   35   36   36   37
CONECT   37   98
CONECT   38   39   99  100
CONECT   39   40   41  101
CONECT   40  102
CONECT   41   42   46  103
CONECT   42   43  104
CONECT   43   44   45   45
CONECT   44  105  106  107
CONECT   46   47   53  108
CONECT   47   48   49  109
CONECT   48  110
CONECT   49   50   51  111
CONECT   50  112
CONECT   51   52  113  114
CONECT   52  115
CONECT   54   55  116
CONECT   55  117
CONECT   56   57  118
CONECT   57   58
CONECT   58   59   66  119
CONECT   59   60
CONECT   60   61   62  120
CONECT   61  121  122  123
CONECT   62   63   64  124
CONECT   63  125
CONECT   64   65   66  126
CONECT   65  127
CONECT   66   67  128
CONECT   67  129
END
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SMILES for HMDB0006627 (Sialyl Lex tetra)

C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O[C@@H]([C@@H](O)C=O)[C@@H](O)[C@H](O)CO)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@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 HMDB0006627 (Sialyl Lex tetra)

InChI=1S/C37H62N2O28/c1-10-21(51)25(55)26(56)34(60-10)65-31-20(39-12(3)46)33(63-28(16(50)7-42)22(52)14(48)5-40)62-18(9-44)29(31)64-35-27(57)32(24(54)17(8-43)61-35)67-37(36(58)59)4-13(47)19(38-11(2)45)30(66-37)23(53)15(49)6-41/h7,10,13-35,40-41,43-44,47-57H,4-6,8-9H2,1-3H3,(H,38,45)(H,39,46)(H,58,59)/t10-,13-,14+,15+,16-,17+,18+,19+,20+,21+,22-,23+,24-,25+,26-,27+,28-,29+,30+,31+,32-,33-,34-,35-,37-/m0/s1
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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)- D-galactoseHMDB
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)- D-galactoseHMDB
(2S,4S,5R,6R)-2-{[(2S,3R,4S,5S,6R)-3,5-dihydroxy-2-{[(2R,3S,4R,5R,6S)-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)-6-{[(2R,3R,4S,5R)-2,4,5,6-tetrahydroxy-1-oxohexan-3-yl]oxy}-4-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylateHMDB
Chemical FormulaC37H62N2O28
Average Molecular Weight982.8848
Monoisotopic Molecular Weight982.34890941
IUPAC Name(2S,4S,5R,6R)-5-acetamido-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6S)-5-acetamido-2-(hydroxymethyl)-6-{[(2R,3R,4S,5R)-2,4,5,6-tetrahydroxy-1-oxohexan-3-yl]oxy}-4-{[(2S,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-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
Traditional Name(2S,4S,5R,6R)-5-acetamido-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6S)-5-acetamido-2-(hydroxymethyl)-6-{[(2R,3R,4S,5R)-2,4,5,6-tetrahydroxy-1-oxohexan-3-yl]oxy}-4-{[(2S,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-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CAS Registry Number140913-62-8
SMILES
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O[C@@H]([C@@H](O)C=O)[C@@H](O)[C@H](O)CO)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@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/C37H62N2O28/c1-10-21(51)25(55)26(56)34(60-10)65-31-20(39-12(3)46)33(63-28(16(50)7-42)22(52)14(48)5-40)62-18(9-44)29(31)64-35-27(57)32(24(54)17(8-43)61-35)67-37(36(58)59)4-13(47)19(38-11(2)45)30(66-37)23(53)15(49)6-41/h7,10,13-35,40-41,43-44,47-57H,4-6,8-9H2,1-3H3,(H,38,45)(H,39,46)(H,58,59)/t10-,13-,14+,15+,16-,17+,18+,19+,20+,21+,22-,23+,24-,25+,26-,27+,28-,29+,30+,31+,32-,33-,34-,35-,37-/m0/s1
InChI KeyHQNBIPWULVCDPY-CPXHVKNHSA-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
  • N-acyl-alpha-hexosamine
  • Fatty acyl glycoside
  • C-glucuronide
  • Alkyl glycoside
  • O-glycosyl compound
  • Glycosyl compound
  • C-glycosyl compound
  • Ketal
  • Fatty acyl
  • Pyran
  • Oxane
  • Acetamide
  • Alpha-hydroxyaldehyde
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Carboxamide group
  • Acetal
  • Carboxylic acid derivative
  • Carboxylic acid
  • Oxacycle
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Polyol
  • Alcohol
  • Hydrocarbon derivative
  • Carbonyl group
  • Aldehyde
  • Organic nitrogen compound
  • Organopnictogen compound
  • Primary alcohol
  • Organic oxide
  • Organonitrogen compound
  • 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 Solubility76.6 g/LALOGPS
logP-2.6ALOGPS
logP-11ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)2.84ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count28ChemAxon
Hydrogen Donor Count18ChemAxon
Polar Surface Area489.86 ŲChemAxon
Rotatable Bond Count21ChemAxon
Refractivity204.41 m³·mol⁻¹ChemAxon
Polarizability93.18 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+283.5930932474
DeepCCS[M-H]-281.93730932474
DeepCCS[M-2H]-315.97230932474
DeepCCS[M+Na]+289.74730932474
AllCCS[M+H]+279.832859911
AllCCS[M+H-H2O]+280.432859911
AllCCS[M+NH4]+279.232859911
AllCCS[M+Na]+279.032859911
AllCCS[M-H]-319.832859911
AllCCS[M+Na-2H]-324.732859911
AllCCS[M+HCOO]-330.232859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sialyl Lex tetra 10V, Positive-QTOFsplash10-014i-0101042049-88ab58fc992acc12ec522017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sialyl Lex tetra 20V, Positive-QTOFsplash10-008c-1201097010-69cdf5179217982ff7752017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sialyl Lex tetra 40V, Positive-QTOFsplash10-02ai-5319183231-ef8c26eac704919df7b02017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sialyl Lex tetra 10V, Negative-QTOFsplash10-0h93-4520010019-cffdfbbd80060feea8d42017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sialyl Lex tetra 20V, Negative-QTOFsplash10-08g0-9444012114-99f45b07ce499011a6eb2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sialyl Lex tetra 40V, Negative-QTOFsplash10-0bt9-8493010000-6dda51cb1b84e6df3f602017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sialyl Lex tetra 10V, Positive-QTOFsplash10-0gbj-0000000039-45120368ab828c02d4b12021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sialyl Lex tetra 20V, Positive-QTOFsplash10-0159-1003012279-416355f03c8e893615662021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sialyl Lex tetra 40V, Positive-QTOFsplash10-05as-7615900165-0e877954e0cf1eaf21012021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sialyl Lex tetra 10V, Negative-QTOFsplash10-0gx0-0020000149-1f613423fbf24188df412021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sialyl Lex tetra 20V, Negative-QTOFsplash10-03kc-4210000298-6ac7707e37690c5931492021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sialyl Lex tetra 40V, Negative-QTOFsplash10-052f-9004122522-4fe12b3fc8e3f4d727562021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
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 IDFDB024013
KNApSAcK IDNot Available
Chemspider ID30776585
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53477878
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. Jeong S, Eom T, Kim S, Lee S, Yu J: In vitro selection of the RNA aptamer against the Sialyl Lewis X and its inhibition of the cell adhesion. Biochem Biophys Res Commun. 2001 Feb 16;281(1):237-43. [PubMed:11178986 ]