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Showing metabocard for Disialyllactose (HMDB0006692)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2007-05-30 11:00:13 UTC
Update Date2021-09-14 15:39:07 UTC
HMDB IDHMDB0006692
Secondary Accession Numbers
  • HMDB06692
Metabolite Identification
Common NameDisialyllactose
DescriptionDisialyllactose is a naturally occurring oligosaccharide present in the cell surface and in breast milk. Disialyllactose has been identified as one of the binding sites of the C fragment of the clostridial tetanus toxin, binding with great specificity and high affinity. Clostridial neurotoxins, botulinum and tetanus, gain entry into motor neurons by binding to the sialic or N-acetylneuraminic acid (NeuAc) residues of gangliosides and specific protein receptors attached to the cell's surface. Neurotoxins interact with motor neurons, blocking acetylcholine release and causing muscle paralysis and death. The glycosidic linkage between Neu5Ac and other monosaccharides is susceptible to hydrolysis at low pH, and disialyl lactose is unstable under acidic conditions. (PMID: 16713287 , 16104015 , 7263800 , 7972078 ).
Structure
Data?1582752399
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0006692 (Disialyllactose)


  Mrv0541 02231220482D          

 66 69  0  0  1  0            999 V2000
    8.9012   -3.3604    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9012   -4.1854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6148   -4.5979    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3271   -4.1854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3271   -3.3604    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6148   -2.9493    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0421   -2.9479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7571   -3.3604    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7571   -4.1854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4707   -4.5979    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1829   -4.1854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1829   -3.3604    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.7562   -7.0729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.3266   -4.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.6130   -3.3604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 64 65  1  0  0  0  0
 65 66  2  0  0  0  0
M  END
Download

3D MOL for HMDB0006692 (Disialyllactose)

HMDB0006692
     RDKit          3D
Disialyllactose
119122  0  0  0  0  0  0  0  0999 V2000
   -0.1574    3.3829   -4.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4590    2.1925   -3.8059 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6779    1.9807   -3.9319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2923    1.2095   -3.0499 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3441    0.0614   -2.4811 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2531   -1.1960   -3.3059 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5065   -1.8093   -3.4066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7320   -2.2160   -2.8949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8755   -1.6762   -2.0783 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2827   -2.5864   -1.1426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4115   -2.3300   -0.4168 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2740   -3.5360   -0.3982 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4587   -4.6808   -0.7305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1079   -3.8412    0.7782 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9064   -5.3120    1.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8499   -5.6128    2.1470 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6511   -1.8305    1.5610 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8091   -0.8708    2.5258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7414    0.0909    2.2558 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1145    1.4616    2.2152 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1675    2.0671    0.8181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7086    1.1744   -0.1469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5702    2.3311    3.1738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9274    2.5860    3.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3001    3.5753    2.2787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7654    1.3697    2.9534 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.8616   -0.6473    0.2247 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7023   -1.9862    0.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9064   -2.5061   -0.7515 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3689    1.1251   -0.0339 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.7004    3.3437   -1.8307 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4906    3.3131    1.2053 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8336    3.7114    1.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3712    4.7450    2.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3954    1.2036    1.1363 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5063    0.2105    1.5352 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5735    0.9490    2.0639 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9510   -0.6025    0.3591 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9558   -1.3526   -0.2372 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0332   -1.5821    0.8074 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5296   -2.2702   -0.3150 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3444    0.4657    0.7219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1608    3.6242   -4.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4681    4.2979   -4.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1867    3.3401   -5.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2978    1.4218   -2.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4178    0.3034   -2.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0430   -0.8336   -4.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1539   -1.1287   -3.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3127   -3.1790   -2.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1422   -2.6235   -3.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1971   -3.7468    0.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9198   -5.4384    1.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0290   -5.9809    0.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3695   -1.5862    0.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2294   -0.0685    1.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0112    1.3355    2.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4835    2.9547    0.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1758    2.4677    0.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0185    1.5635   -0.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1630    2.9875    4.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2687    3.4791    2.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2310    1.3105    1.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6988    1.3702    3.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5728    0.2464    4.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8411   -1.1896    2.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6230   -2.6440    1.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1202   -0.6238    2.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4646   -2.8003   -3.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3109    0.7434   -0.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9520   -1.9393   -1.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0131   -2.8003    0.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7912   -0.2887    1.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9923   -2.5820    1.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180   -1.7195    0.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9832   -3.5059   -0.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6533    2.6779    1.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1417    2.4058   -1.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4671    1.1497   -1.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5206    3.7693   -0.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3217    4.2182   -2.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8196    1.9125   -0.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8272    3.7018    1.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3805    4.5226    2.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3217    5.7116    1.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6393    4.8637    2.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1044    1.6524    2.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1036   -0.4320    2.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1840    0.3572    2.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4172   -0.0062   -0.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3511   -2.0356   -0.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6401   -2.3632    1.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8829   -1.0956    1.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3454   -1.6743   -1.1100 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
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
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 24 25  1  0
 25 26  1  0
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 27 28  1  0
 27 29  1  0
 29 30  1  0
 18 31  1  0
 31 32  1  0
  9 33  1  0
 33 34  2  0
 33 35  1  0
  9 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
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 63 44  1  0
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  1 65  1  0
  1 66  1  0
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 11 73  1  6
 12 74  1  6
 13 75  1  0
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 25 86  1  0
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 27 88  1  6
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 32 93  1  0
 35 94  1  0
 37 95  1  1
 38 96  1  6
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 41100  1  0
 42101  1  0
 47102  1  0
 48103  1  0
 48104  1  0
 49105  1  1
 50106  1  0
 51107  1  6
 52108  1  0
 54109  1  0
 54110  1  0
 54111  1  0
 56112  1  1
 57113  1  1
 58114  1  0
 59115  1  6
 60116  1  0
 61117  1  0
 61118  1  0
 62119  1  0
M  END
Download

3D SDF for HMDB0006692 (Disialyllactose)


  Mrv0541 02231220482D          

 66 69  0  0  1  0            999 V2000
    8.9012   -3.3604    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9012   -4.1854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6148   -4.5979    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3271   -4.1854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3271   -3.3604    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6148   -2.9493    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0421   -2.9479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7571   -3.3604    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7571   -4.1854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4707   -4.5979    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1829   -4.1854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1829   -3.3604    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4707   -2.9493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4707   -5.6704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6148   -5.4229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8998   -5.8354    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1849   -5.4243    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4712   -5.8354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4712   -6.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1849   -7.0729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8998   -6.6604    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4002   -6.2066    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4002   -7.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3297   -5.6704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2592   -6.2066    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.2592   -7.0316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9729   -7.4441    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.6851   -7.0316    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.6851   -6.2066    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.9729   -5.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9729   -8.2691    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.6878   -8.6816    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.6878   -9.5066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4028   -8.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1179   -8.6816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1876   -2.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6148   -2.1243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4726   -3.3604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8998   -5.0104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1849   -4.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4698   -4.1868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1849   -7.8979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7562   -7.0729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7571   -2.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8980   -4.5979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8980   -2.9479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7557   -5.0104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6852   -7.4441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2592   -5.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4001   -7.4441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2578   -7.8566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2578   -8.6816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6148   -7.0729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7557   -6.0829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4001   -5.7941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0421   -4.5979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0435   -2.1229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4721   -2.1229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3266   -4.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6130   -4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6130   -3.3604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9729   -4.9691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5442   -4.9691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1137   -6.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1137   -7.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8287   -7.4441    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
  1  6  1  0  0  0  0
  5  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 10 14  1  0  0  0  0
  3 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 25 30  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
  1 36  1  6  0  0  0
  6 37  1  6  0  0  0
 36 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  6  0  0  0
 40 41  1  0  0  0  0
 20 42  1  1  0  0  0
 19 43  1  0  0  0  0
  8 44  1  1  0  0  0
 11 45  1  1  0  0  0
 12 46  1  6  0  0  0
 10 47  1  1  0  0  0
 23 48  1  0  0  0  0
 25 49  1  1  0  0  0
 28 50  1  1  0  0  0
 27 51  1  1  0  0  0
 31 52  1  1  0  0  0
 21 53  1  6  0  0  0
 14 54  1  1  0  0  0
 29 55  1  6  0  0  0
  4 56  1  1  0  0  0
 44 57  2  0  0  0  0
 44 58  1  0  0  0  0
 45 60  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  2  0  0  0  0
 49 62  2  0  0  0  0
 49 63  1  0  0  0  0
 50 65  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0006692

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C34H56N2O27/c1-9(41)35-17-11(43)3-33(31(53)54,61-26(17)19(46)13(45)5-37)60-15(7-39)21(48)27-18(36-10(2)42)12(44)4-34(62-27,32(55)56)63-28-20(47)14(6-38)58-30(24(28)51)59-25-16(8-40)57-29(52)23(50)22(25)49/h11-30,37-40,43-52H,3-8H2,1-2H3,(H,35,41)(H,36,42)(H,53,54)(H,55,56)/t11-,12-,13+,14+,15+,16+,17+,18+,19+,20-,21+,22+,23+,24+,25+,26+,27+,28-,29?,30-,33+,34-/m0/s1

> <INCHI_KEY>
IESOVNOGVZBLMG-MTEFBGAJSA-N

> <FORMULA>
C34H56N2O27

> <MOLECULAR_WEIGHT>
924.8056

> <EXACT_MASS>
924.307044596

> <JCHEM_ACCEPTOR_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
86.1522768978048

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
18

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.46

> <JCHEM_LOGP>
-9.507842756999999

> <ALOGPS_LOGS>
-0.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.122321842257323

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.4544210836703066

> <JCHEM_PKA_STRONGEST_BASIC>
-3.68532222794758

> <JCHEM_POLAR_SURFACE_AREA>
480.63000000000005

> <JCHEM_REFRACTIVITY>
188.8793000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.04e+02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0006692 (Disialyllactose)

HMDB0006692
     RDKit          3D
Disialyllactose
119122  0  0  0  0  0  0  0  0999 V2000
   -0.1574    3.3829   -4.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4590    2.1925   -3.8059 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6779    1.9807   -3.9319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2923    1.2095   -3.0499 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3441    0.0614   -2.4811 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2531   -1.1960   -3.3059 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5065   -1.8093   -3.4066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7320   -2.2160   -2.8949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8755   -1.6762   -2.0783 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2827   -2.5864   -1.1426 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0006692 (Disialyllactose)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      16.616  -6.273   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      16.616  -7.813   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      17.948  -8.583   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      19.277  -7.813   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      19.277  -6.273   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.948  -5.505   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      20.612  -5.503   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      21.947  -6.273   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      21.947  -7.813   0.000  0.00  0.00           O+0
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HETATM   25  C   UNK     0      28.484 -11.586   0.000  0.00  0.00           C+0
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HETATM   44  C   UNK     0      21.947  -4.733   0.000  0.00  0.00           C+0
HETATM   45  N   UNK     0      25.943  -8.583   0.000  0.00  0.00           N+0
HETATM   46  O   UNK     0      25.943  -5.503   0.000  0.00  0.00           O+0
HETATM   47  H   UNK     0      21.944  -9.353   0.000  0.00  0.00           H+0
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HETATM   57  O   UNK     0      20.615  -3.963   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      23.281  -3.963   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      28.610  -8.583   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      27.278  -7.813   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      27.278  -6.273   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      29.816  -9.276   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      27.149  -9.276   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      33.812 -11.586   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      33.812 -13.126   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0      35.147 -13.896   0.000  0.00  0.00           O+0
CONECT    1    2    6   36                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   15                                                  
CONECT    4    3    5   56                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1   37                                                  
CONECT    7    5    8                                                       
CONECT    8    7    9   13   44                                             
CONECT    9    8   10                                                       
CONECT   10    9   11   14   47                                             
CONECT   11   10   12   45                                                  
CONECT   12   11   13   46                                                  
CONECT   13   12    8                                                       
CONECT   14   10   22   54                                                  
CONECT   15    3   16                                                       
CONECT   16   15   17   21   39                                             
CONECT   17   16   18   40                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   43                                                  
CONECT   20   19   21   42                                                  
CONECT   21   20   16   53                                                  
CONECT   22   14   23   24                                                  
CONECT   23   22   48                                                       
CONECT   24   22   25                                                       
CONECT   25   24   26   30   49                                             
CONECT   26   25   27                                                       
CONECT   27   26   28   31   51                                             
CONECT   28   27   29   50                                                  
CONECT   29   28   30   55                                                  
CONECT   30   29   25                                                       
CONECT   31   27   32   52                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34                                                            
CONECT   36    1   38                                                       
CONECT   37    6                                                            
CONECT   38   36                                                            
CONECT   39   16                                                            
CONECT   40   17   41                                                       
CONECT   41   40                                                            
CONECT   42   20                                                            
CONECT   43   19                                                            
CONECT   44    8   57   58                                                  
CONECT   45   11   60                                                       
CONECT   46   12                                                            
CONECT   47   10                                                            
CONECT   48   23                                                            
CONECT   49   25   62   63                                                  
CONECT   50   28   65                                                       
CONECT   51   27                                                            
CONECT   52   31                                                            
CONECT   53   21                                                            
CONECT   54   14                                                            
CONECT   55   29                                                            
CONECT   56    4                                                            
CONECT   57   44                                                            
CONECT   58   44                                                            
CONECT   59   60                                                            
CONECT   60   45   59   61                                                  
CONECT   61   60                                                            
CONECT   62   49                                                            
CONECT   63   49                                                            
CONECT   64   65                                                            
CONECT   65   50   64   66                                                  
CONECT   66   65                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  138    0
END
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3D PDB for HMDB0006692 (Disialyllactose)

COMPND    HMDB0006692
HETATM    1  C1  UNL     1      -0.157   3.383  -4.401  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.459   2.192  -3.806  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.678   1.981  -3.932  1.00  0.00           O  
HETATM    4  N1  UNL     1      -0.292   1.209  -3.050  1.00  0.00           N  
HETATM    5  C3  UNL     1       0.344   0.061  -2.481  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.253  -1.196  -3.306  1.00  0.00           C  
HETATM    7  O2  UNL     1       1.506  -1.809  -3.407  1.00  0.00           O  
HETATM    8  C5  UNL     1      -0.732  -2.216  -2.895  1.00  0.00           C  
HETATM    9  C6  UNL     1      -1.876  -1.676  -2.078  1.00  0.00           C  
HETATM   10  O3  UNL     1      -2.283  -2.586  -1.143  1.00  0.00           O  
HETATM   11  C7  UNL     1      -3.411  -2.330  -0.417  1.00  0.00           C  
HETATM   12  C8  UNL     1      -4.274  -3.536  -0.398  1.00  0.00           C  
HETATM   13  O4  UNL     1      -3.459  -4.681  -0.731  1.00  0.00           O  
HETATM   14  C9  UNL     1      -5.108  -3.841   0.778  1.00  0.00           C  
HETATM   15  C10 UNL     1      -4.906  -5.312   1.154  1.00  0.00           C  
HETATM   16  O5  UNL     1      -5.850  -5.613   2.147  1.00  0.00           O  
HETATM   17  O6  UNL     1      -4.895  -3.132   1.943  1.00  0.00           O  
HETATM   18  C11 UNL     1      -4.651  -1.831   1.561  1.00  0.00           C  
HETATM   19  O7  UNL     1      -4.809  -0.871   2.526  1.00  0.00           O  
HETATM   20  C12 UNL     1      -5.741   0.091   2.256  1.00  0.00           C  
HETATM   21  C13 UNL     1      -5.115   1.462   2.215  1.00  0.00           C  
HETATM   22  C14 UNL     1      -5.167   2.067   0.818  1.00  0.00           C  
HETATM   23  O8  UNL     1      -4.709   1.174  -0.147  1.00  0.00           O  
HETATM   24  O9  UNL     1      -5.570   2.331   3.174  1.00  0.00           O  
HETATM   25  C15 UNL     1      -6.927   2.586   3.160  1.00  0.00           C  
HETATM   26  O10 UNL     1      -7.300   3.575   2.279  1.00  0.00           O  
HETATM   27  C16 UNL     1      -7.765   1.370   2.953  1.00  0.00           C  
HETATM   28  O11 UNL     1      -8.801   1.332   3.882  1.00  0.00           O  
HETATM   29  C17 UNL     1      -6.901   0.126   3.232  1.00  0.00           C  
HETATM   30  O12 UNL     1      -7.760  -0.955   3.056  1.00  0.00           O  
HETATM   31  C18 UNL     1      -3.210  -1.888   1.011  1.00  0.00           C  
HETATM   32  O13 UNL     1      -2.611  -0.655   1.165  1.00  0.00           O  
HETATM   33  C19 UNL     1      -2.926  -1.393  -3.132  1.00  0.00           C  
HETATM   34  O14 UNL     1      -2.595  -0.619  -4.056  1.00  0.00           O  
HETATM   35  O15 UNL     1      -4.162  -1.911  -3.134  1.00  0.00           O  
HETATM   36  O16 UNL     1      -1.593  -0.539  -1.382  1.00  0.00           O  
HETATM   37  C20 UNL     1      -0.284  -0.218  -1.080  1.00  0.00           C  
HETATM   38  C21 UNL     1       0.560  -1.191  -0.388  1.00  0.00           C  
HETATM   39  O17 UNL     1       0.018  -1.836   0.734  1.00  0.00           O  
HETATM   40  C22 UNL     1       1.862  -0.647   0.225  1.00  0.00           C  
HETATM   41  C23 UNL     1       2.702  -1.986   0.509  1.00  0.00           C  
HETATM   42  O18 UNL     1       2.906  -2.506  -0.752  1.00  0.00           O  
HETATM   43  O19 UNL     1       2.570   0.138  -0.574  1.00  0.00           O  
HETATM   44  C24 UNL     1       3.369   1.125  -0.034  1.00  0.00           C  
HETATM   45  C25 UNL     1       2.644   2.089   0.846  1.00  0.00           C  
HETATM   46  O20 UNL     1       3.194   3.035   1.449  1.00  0.00           O  
HETATM   47  O21 UNL     1       1.283   1.968   1.036  1.00  0.00           O  
HETATM   48  C26 UNL     1       3.991   1.900  -1.157  1.00  0.00           C  
HETATM   49  C27 UNL     1       5.003   2.887  -0.672  1.00  0.00           C  
HETATM   50  O22 UNL     1       5.700   3.344  -1.831  1.00  0.00           O  
HETATM   51  C28 UNL     1       5.944   2.281   0.300  1.00  0.00           C  
HETATM   52  N2  UNL     1       6.491   3.313   1.205  1.00  0.00           N  
HETATM   53  C29 UNL     1       7.834   3.711   1.102  1.00  0.00           C  
HETATM   54  C30 UNL     1       8.371   4.745   2.020  1.00  0.00           C  
HETATM   55  O23 UNL     1       8.606   3.217   0.248  1.00  0.00           O  
HETATM   56  C31 UNL     1       5.395   1.204   1.136  1.00  0.00           C  
HETATM   57  C32 UNL     1       6.506   0.210   1.535  1.00  0.00           C  
HETATM   58  O24 UNL     1       7.574   0.949   2.064  1.00  0.00           O  
HETATM   59  C33 UNL     1       6.951  -0.603   0.359  1.00  0.00           C  
HETATM   60  O25 UNL     1       5.956  -1.353  -0.237  1.00  0.00           O  
HETATM   61  C34 UNL     1       8.033  -1.582   0.807  1.00  0.00           C  
HETATM   62  O26 UNL     1       8.530  -2.270  -0.315  1.00  0.00           O  
HETATM   63  O27 UNL     1       4.344   0.466   0.722  1.00  0.00           O  
HETATM   64  H1  UNL     1      -1.161   3.624  -4.012  1.00  0.00           H  
HETATM   65  H2  UNL     1       0.468   4.298  -4.181  1.00  0.00           H  
HETATM   66  H3  UNL     1      -0.187   3.340  -5.515  1.00  0.00           H  
HETATM   67  H4  UNL     1      -1.298   1.422  -2.951  1.00  0.00           H  
HETATM   68  H5  UNL     1       1.418   0.303  -2.397  1.00  0.00           H  
HETATM   69  H6  UNL     1       0.043  -0.834  -4.357  1.00  0.00           H  
HETATM   70  H7  UNL     1       2.154  -1.129  -3.778  1.00  0.00           H  
HETATM   71  H8  UNL     1      -0.313  -3.179  -2.486  1.00  0.00           H  
HETATM   72  H9  UNL     1      -1.142  -2.624  -3.895  1.00  0.00           H  
HETATM   73  H10 UNL     1      -3.982  -1.455  -0.859  1.00  0.00           H  
HETATM   74  H11 UNL     1      -4.975  -3.505  -1.279  1.00  0.00           H  
HETATM   75  H12 UNL     1      -2.849  -4.898  -0.007  1.00  0.00           H  
HETATM   76  H13 UNL     1      -6.197  -3.747   0.517  1.00  0.00           H  
HETATM   77  H14 UNL     1      -3.920  -5.438   1.643  1.00  0.00           H  
HETATM   78  H15 UNL     1      -5.029  -5.981   0.289  1.00  0.00           H  
HETATM   79  H16 UNL     1      -5.656  -4.987   2.904  1.00  0.00           H  
HETATM   80  H17 UNL     1      -5.369  -1.586   0.751  1.00  0.00           H  
HETATM   81  H18 UNL     1      -6.229  -0.068   1.249  1.00  0.00           H  
HETATM   82  H19 UNL     1      -4.011   1.335   2.432  1.00  0.00           H  
HETATM   83  H20 UNL     1      -4.484   2.955   0.756  1.00  0.00           H  
HETATM   84  H21 UNL     1      -6.176   2.468   0.562  1.00  0.00           H  
HETATM   85  H22 UNL     1      -4.018   1.564  -0.740  1.00  0.00           H  
HETATM   86  H23 UNL     1      -7.163   2.987   4.192  1.00  0.00           H  
HETATM   87  H24 UNL     1      -8.269   3.479   2.099  1.00  0.00           H  
HETATM   88  H25 UNL     1      -8.231   1.311   1.948  1.00  0.00           H  
HETATM   89  H26 UNL     1      -9.699   1.370   3.439  1.00  0.00           H  
HETATM   90  H27 UNL     1      -6.573   0.246   4.284  1.00  0.00           H  
HETATM   91  H28 UNL     1      -7.841  -1.190   2.104  1.00  0.00           H  
HETATM   92  H29 UNL     1      -2.623  -2.644   1.537  1.00  0.00           H  
HETATM   93  H30 UNL     1      -2.120  -0.624   2.046  1.00  0.00           H  
HETATM   94  H31 UNL     1      -4.465  -2.800  -3.510  1.00  0.00           H  
HETATM   95  H32 UNL     1      -0.311   0.743  -0.584  1.00  0.00           H  
HETATM   96  H33 UNL     1       0.952  -1.939  -1.135  1.00  0.00           H  
HETATM   97  H34 UNL     1       0.013  -2.800   0.526  1.00  0.00           H  
HETATM   98  H35 UNL     1       1.791  -0.289   1.252  1.00  0.00           H  
HETATM   99  H36 UNL     1       1.992  -2.582   1.122  1.00  0.00           H  
HETATM  100  H37 UNL     1       3.618  -1.720   0.982  1.00  0.00           H  
HETATM  101  H38 UNL     1       2.983  -3.506  -0.647  1.00  0.00           H  
HETATM  102  H39 UNL     1       0.653   2.678   1.332  1.00  0.00           H  
HETATM  103  H40 UNL     1       3.142   2.406  -1.695  1.00  0.00           H  
HETATM  104  H41 UNL     1       4.467   1.150  -1.828  1.00  0.00           H  
HETATM  105  H42 UNL     1       4.521   3.769  -0.189  1.00  0.00           H  
HETATM  106  H43 UNL     1       5.322   4.218  -2.069  1.00  0.00           H  
HETATM  107  H44 UNL     1       6.820   1.912  -0.352  1.00  0.00           H  
HETATM  108  H45 UNL     1       5.827   3.702   1.895  1.00  0.00           H  
HETATM  109  H46 UNL     1       9.380   4.523   2.395  1.00  0.00           H  
HETATM  110  H47 UNL     1       8.322   5.712   1.471  1.00  0.00           H  
HETATM  111  H48 UNL     1       7.639   4.864   2.871  1.00  0.00           H  
HETATM  112  H49 UNL     1       5.104   1.652   2.140  1.00  0.00           H  
HETATM  113  H50 UNL     1       6.104  -0.432   2.310  1.00  0.00           H  
HETATM  114  H51 UNL     1       8.184   0.357   2.576  1.00  0.00           H  
HETATM  115  H52 UNL     1       7.417  -0.006  -0.451  1.00  0.00           H  
HETATM  116  H53 UNL     1       6.351  -2.036  -0.829  1.00  0.00           H  
HETATM  117  H54 UNL     1       7.640  -2.363   1.490  1.00  0.00           H  
HETATM  118  H55 UNL     1       8.883  -1.096   1.298  1.00  0.00           H  
HETATM  119  H56 UNL     1       8.345  -1.674  -1.110  1.00  0.00           H  
CONECT    1    2   64   65   66
CONECT    2    3    3    4
CONECT    4    5   67
CONECT    5    6   37   68
CONECT    6    7    8   69
CONECT    7   70
CONECT    8    9   71   72
CONECT    9   10   33   36
CONECT   10   11
CONECT   11   12   31   73
CONECT   12   13   14   74
CONECT   13   75
CONECT   14   15   17   76
CONECT   15   16   77   78
CONECT   16   79
CONECT   17   18
CONECT   18   19   31   80
CONECT   19   20
CONECT   20   21   29   81
CONECT   21   22   24   82
CONECT   22   23   83   84
CONECT   23   85
CONECT   24   25
CONECT   25   26   27   86
CONECT   26   87
CONECT   27   28   29   88
CONECT   28   89
CONECT   29   30   90
CONECT   30   91
CONECT   31   32   92
CONECT   32   93
CONECT   33   34   34   35
CONECT   35   94
CONECT   36   37
CONECT   37   38   95
CONECT   38   39   40   96
CONECT   39   97
CONECT   40   41   43   98
CONECT   41   42   99  100
CONECT   42  101
CONECT   43   44
CONECT   44   45   48   63
CONECT   45   46   46   47
CONECT   47  102
CONECT   48   49  103  104
CONECT   49   50   51  105
CONECT   50  106
CONECT   51   52   56  107
CONECT   52   53  108
CONECT   53   54   55   55
CONECT   54  109  110  111
CONECT   56   57   63  112
CONECT   57   58   59  113
CONECT   58  114
CONECT   59   60   61  115
CONECT   60  116
CONECT   61   62  117  118
CONECT   62  119
END
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SMILES for HMDB0006692 (Disialyllactose)

[H][C@]1(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O3)[C@H](O)[C@@H](CO)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(O)=O)[C@H]2O)[C@H](O)[C@@H](O)C(O)O[C@@H]1CO
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INCHI for HMDB0006692 (Disialyllactose)

InChI=1S/C34H56N2O27/c1-9(41)35-17-11(43)3-33(31(53)54,61-26(17)19(46)13(45)5-37)60-15(7-39)21(48)27-18(36-10(2)42)12(44)4-34(62-27,32(55)56)63-28-20(47)14(6-38)58-30(24(28)51)59-25-16(8-40)57-29(52)23(50)22(25)49/h11-30,37-40,43-52H,3-8H2,1-2H3,(H,35,41)(H,36,42)(H,53,54)(H,55,56)/t11-,12-,13+,14+,15+,16+,17+,18+,19+,20-,21+,22+,23+,24+,25+,26+,27+,28-,29?,30-,33+,34-/m0/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
a-Neu5ac-(2->8)-a-neu5ac-(2->3)-b-D-gal-(1->4)-D-GLCHMDB
alpha-Neu5ac-(2->8)-alpha-neu5ac-(2->3)-beta-D-gal-(1->4)-D-GLCHMDB
Di-(N-acetylneuramin)lactoseHMDB
O-(N-Acetyl-a-neuraminosyl)-(2->8)-O-(N-acetyl-a-neuraminosyl)-(2->3)-O-b-D-galactopyranosyl-(1->4)-D-glucopyranoseHMDB
O-(N-Acetyl-a-neuraminyl)-(2->8)-O-(N-acetyl-a-neuraminyl)-(2->3)-O-b-D-galactopyranosyl-(1->4)-D-glucopyranoseHMDB
O-(N-Acetyl-alpha-neuraminosyl)-(2-8)-O-(N-acetyl-alpha-neuraminosyl)-(2-3)-O-beta-D-galactopyranosyl-(1-4)- D-glucopyranoseHMDB
O-(N-Acetyl-alpha-neuraminosyl)-(2-8)-O-(N-acetyl-alpha-neuraminosyl)-(2-3)-O-beta-delta-galactopyranosyl-(1-4)- D-glucopyranoseHMDB
O-(N-Acetyl-alpha-neuraminosyl)-(2->8)-O-(N-acetyl-alpha-neuraminosyl)-(2->3)-O-beta-D-galactopyranosyl-(1->4)-D-glucopyranoseHMDB
O-(N-Acetyl-alpha-neuraminosyl)-(2->8)-O-(N-acetyl-alpha-neuraminosyl)-(2->3)-O-beta-delta-galactopyranosyl-(1->4)- D-glucopyranoseHMDB
O-(N-Acetyl-alpha-neuraminyl)-(2-8)-O-(N-acetyl-alpha-neuraminyl)-(2-3)-O-beta-D-galactopyranosyl-(1-4)-D-glucopyranoseHMDB
O-(N-Acetyl-alpha-neuraminyl)-(2-8)-O-(N-acetyl-alpha-neuraminyl)-(2-3)-O-beta-delta-galactopyranosyl-(1-4)-delta-glucopyranoseHMDB
O-(N-Acetyl-alpha-neuraminyl)-(2->8)-O-(N-acetyl-alpha-neuraminyl)-(2->3)-O-beta-D-galactopyranosyl-(1->4)-D-glucopyranoseHMDB
O-(N-Acetyl-alpha-neuraminyl)-(2->8)-O-(N-acetyl-alpha-neuraminyl)-(2->3)-O-beta-delta-galactopyranosyl-(1->4)-delta- glucopyranoseHMDB
Sia-(2-8)-sia-(2-3)gal-(1-4)GLCHMDB
(2S,4S,5R,6R)-2-{[(1S,2R)-1-[(2R,3R,4S,6S)-6-carboxy-6-{[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-4-yl]oxy}-4-hydroxy-3-[(1-hydroxyethylidene)amino]oxan-2-yl]-1,3-dihydroxypropan-2-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylateGenerator, HMDB
Disialyl lactoseMeSH, HMDB
AlphaNeu5ac(2,8)alphaneu5ac(2,3)betadgal(1,4)DGLCMeSH, HMDB
Chemical FormulaC34H56N2O27
Average Molecular Weight924.8056
Monoisotopic Molecular Weight924.307044596
IUPAC Name(2S,4S,5R,6R)-6-[(1S,2R)-2-{[(2S,4S,5R,6R)-2-carboxy-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-1,3-dihydroxypropyl]-2-{[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-4-yl]oxy}-5-acetamido-4-hydroxyoxane-2-carboxylic acid
Traditional Name(2S,4S,5R,6R)-6-[(1S,2R)-2-{[(2S,4S,5R,6R)-2-carboxy-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-1,3-dihydroxypropyl]-2-{[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-4-yl]oxy}-5-acetamido-4-hydroxyoxane-2-carboxylic acid
CAS Registry Number18409-15-9
SMILES
[H][C@]1(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O3)[C@H](O)[C@@H](CO)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(O)=O)[C@H]2O)[C@H](O)[C@@H](O)C(O)O[C@@H]1CO
InChI Identifier
InChI=1S/C34H56N2O27/c1-9(41)35-17-11(43)3-33(31(53)54,61-26(17)19(46)13(45)5-37)60-15(7-39)21(48)27-18(36-10(2)42)12(44)4-34(62-27,32(55)56)63-28-20(47)14(6-38)58-30(24(28)51)59-25-16(8-40)57-29(52)23(50)22(25)49/h11-30,37-40,43-52H,3-8H2,1-2H3,(H,35,41)(H,36,42)(H,53,54)(H,55,56)/t11-,12-,13+,14+,15+,16+,17+,18+,19+,20-,21+,22+,23+,24+,25+,26+,27+,28-,29?,30-,33+,34-/m0/s1
InChI KeyIESOVNOGVZBLMG-MTEFBGAJSA-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
  • C-glucuronide
  • C-glycosyl compound
  • Glycosyl compound
  • O-glycosyl compound
  • Ketal
  • Dicarboxylic acid or derivatives
  • Pyran
  • Oxane
  • Acetamide
  • Carboxamide group
  • Hemiacetal
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Acetal
  • Carboxylic acid derivative
  • Carboxylic acid
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Alcohol
  • Organic oxide
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Organopnictogen compound
  • Primary alcohol
  • Carbonyl group
  • Organonitrogen compound
  • Aliphatic heteromonocyclic compound
Molecular 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 Solubility104 g/LALOGPS
logP-2.5ALOGPS
logP-9.5ChemAxon
logS-0.95ALOGPS
pKa (Strongest Acidic)2.45ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count27ChemAxon
Hydrogen Donor Count18ChemAxon
Polar Surface Area480.63 ŲChemAxon
Rotatable Bond Count18ChemAxon
Refractivity188.88 m³·mol⁻¹ChemAxon
Polarizability86.15 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]+267.71130932474
DeepCCS[M-H]-265.98730932474
DeepCCS[M-2H]-300.39730932474
DeepCCS[M+Na]+273.94730932474
AllCCS[M+H]+271.232859911
AllCCS[M+H-H2O]+271.732859911
AllCCS[M+NH4]+270.732859911
AllCCS[M+Na]+270.532859911
AllCCS[M-H]-287.532859911
AllCCS[M+Na-2H]-291.632859911
AllCCS[M+HCOO]-296.332859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Disialyllactose 10V, Positive-QTOFsplash10-0cel-0828015098-b2d713e51be84bbf82632017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Disialyllactose 20V, Positive-QTOFsplash10-00mo-0209003000-1ce09f03167f95ceab802017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Disialyllactose 40V, Positive-QTOFsplash10-03dl-6938001000-df20adf0314406572cbf2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Disialyllactose 10V, Negative-QTOFsplash10-0abc-2923810044-d28ff343a24de5edba712017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Disialyllactose 20V, Negative-QTOFsplash10-0a70-8549110001-d97c4fa07291d27d25202017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Disialyllactose 40V, Negative-QTOFsplash10-0a4i-3559000000-43c7b65e0c738d84bc622017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Disialyllactose 10V, Positive-QTOFsplash10-05di-1311051209-8ba4b8dda3057cd245b82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Disialyllactose 20V, Positive-QTOFsplash10-03l1-0491412612-769318204941341777022021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Disialyllactose 40V, Positive-QTOFsplash10-00pi-9870313140-5d37d73734c32dc832732021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Disialyllactose 10V, Negative-QTOFsplash10-00di-8090100084-7f9ba834399e650bd8eb2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Disialyllactose 20V, Negative-QTOFsplash10-001i-3090000020-6930c6437640788f5ca72021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Disialyllactose 40V, Negative-QTOFsplash10-0006-9462010020-9d07f528035ec4ad7db12021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C 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 IDFDB021805
KNApSAcK IDNot Available
Chemspider ID10174971
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12002504
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceStahl, Bernd; Boehm, Guenther; Finke, Berndt; Georgi, Gilda; Jelinek, Juergen; Schmitt, Joachim J. Oligosaccharide mixture. Ger. Offen. (2001), 6 pp. CODEN: GWXXBX DE 19958985 A1 20010613 CAN 135:18816 AN 2001:431764
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. von Nicolai H, Esser P, Lauer E: Partial purification and properties of neuraminidase from Bifidobacterium lactentis. Hoppe Seylers Z Physiol Chem. 1981 Feb;362(2):153-62. [PubMed:7216169 ]
  2. Conway MC, Whittal RM, Baldwin MA, Burlingame AL, Balhorn R: Electrospray mass spectrometry of NeuAc oligomers associated with the C fragment of the tetanus toxin. J Am Soc Mass Spectrom. 2006 Jul;17(7):967-76. Epub 2006 May 19. [PubMed:16713287 ]
  3. Jayaraman S, Eswaramoorthy S, Kumaran D, Swaminathan S: Common binding site for disialyllactose and tri-peptide in C-fragment of tetanus neurotoxin. Proteins. 2005 Nov 1;61(2):288-95. [PubMed:16104015 ]
  4. Veh RW, Michalski JC, Corfield AP, Sander-Wewer M, Gies D, Schauer R: New chromatographic system for the rapid analysis and preparation of colostrum sialyloligosaccharides. J Chromatogr. 1981 Aug 7;212(3):313-22. [PubMed:7263800 ]
  5. Cho JW, Troy FA 2nd: Polysialic acid engineering: synthesis of polysialylated neoglycosphingolipids by using the polysialyltransferase from neuroinvasive Escherichia coli K1. Proc Natl Acad Sci U S A. 1994 Nov 22;91(24):11427-31. [PubMed:7972078 ]