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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-03-23 02:04:53 UTC

Update Date

2021-09-14 15:45:58 UTC

HMDB ID

HMDB0062476

Secondary Accession Numbers

HMDB62476

Metabolite Identification

Common Name

α-D-GlcNAc3S-(1→4)-β-D-GlcA(1→3)-β-D-Gal(1→3)-β-D-Gal(1→4)-D-Xyl

Description

α-D-GlcNAc3S-(1→4)-β-D-GlcA(1→3)-β-D-Gal(1→3)-β-D-Gal(1→4)-D-Xyl, also known as glcnac3S(α1-4)glca(β1-3)gal(β1-3)gal(β1-4)xyl or glcnac3S-α-1,4-glca-β-1,3-gal-β-1,3-gal-β-1,4-xylose, belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. Based on a literature review very few articles have been published on α-D-GlcNAc3S-(1→4)-β-D-GlcA(1→3)-β-D-Gal(1→3)-β-D-Gal(1→4)-D-Xyl.

Structure

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


  Mrv1652307121819312D          

 62 66  0  0  0  0            999 V2000
   -3.7772    1.7456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3484    3.3955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0626    2.9831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0626    2.1581    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3484    1.7455    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6340    2.1581    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6340    2.9831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9196    3.3955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9196    1.7456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2053    2.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5092    1.7456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2053    2.9831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7772    3.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4916    2.9831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8751    0.9204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3484    0.9208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5900    0.5068    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0016   -0.2081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1763   -0.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5092    5.0455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2051    4.6330    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2051    3.8080    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5092    3.3954    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2236    3.8080    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2236    4.6330    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5092    2.5707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9380    5.0455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9196    5.0455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6340    4.6330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9196    5.8704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9380    3.3955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9380    7.5203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2238    7.1078    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2238    6.2828    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9380    5.8702    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6525    6.2828    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6525    7.1078    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3669    7.5203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5093    5.8703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5093    7.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2052    7.1078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3669    5.8703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3669    9.9950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6527    9.5826    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6527    8.7576    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3669    8.3450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0813    8.7576    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0813    9.5826    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7958    9.9950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9381    8.3451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9381    9.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2237    9.5826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7958    8.3451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2245   11.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5103   11.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5103   10.4075    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2245    9.9949    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9390   10.4075    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9390   11.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2245    9.1702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6534   11.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6534    9.9950    0.0000 O   0  0  0  0  0  0  0  0  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  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  6  0  0  0
  6  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  3 13  1  1  0  0  0
 13 14  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  2  0  0  0  0
 16 17  1  0  0  0  0
 15 17  1  0  0  0  0
  5 16  1  1  0  0  0
  4  1  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
 23 26  1  1  0  0  0
 25 27  1  1  0  0  0
 21 28  1  1  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 24 31  1  6  0  0  0
 22  8  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 32 37  1  0  0  0  0
 37 38  1  1  0  0  0
 34 39  1  1  0  0  0
 33 40  1  1  0  0  0
 40 41  1  0  0  0  0
 36 42  1  6  0  0  0
 35 27  1  1  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 43 48  1  0  0  0  0
 48 49  1  1  0  0  0
 45 50  1  1  0  0  0
 44 51  1  1  0  0  0
 51 52  1  0  0  0  0
 47 53  1  6  0  0  0
 46 38  1  1  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 54 59  1  0  0  0  0
 57 60  1  1  0  0  0
 59 61  1  0  0  0  0
 58 62  1  6  0  0  0
 56 49  1  6  0  0  0
M  END

HMDB0062476
     RDKit          3D
α-D-GlcNAc3S-(1→4)-β-D-GlcA(1→3)-β-D-Gal(1→3)-β-D-Gal(1→4)-D-Xyl
113117  0  0  0  0  0  0  0  0999 V2000
   -7.8840   -0.0986   -4.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1516   -0.7942   -3.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3206   -1.6807   -3.7363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3851   -0.4641   -2.1063 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7033   -1.1055   -0.9729 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1170   -0.0817   -0.0489 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3177    0.7844   -0.8028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0542    0.9639   -0.3310 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6435    2.3580    0.0091 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6864    3.0525    0.7628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4800    3.3948    1.9731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9402    3.3981    0.2730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4993    2.2439    0.8106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288    1.7393    0.0468 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2575    1.9323    0.7392 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6664    2.7379    0.0671 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7633    4.0222    0.7935 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2852    4.1511    1.7420 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0551    4.1494    1.5327 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8444    4.9530    2.8061 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0332    5.1134    3.5155 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5361    2.9168    1.8698 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0036    2.1974    0.7782 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5153    0.9860    1.2037 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8523    0.8542    0.9305 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6853    0.6442    2.1532 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2332    1.4658    3.1714 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6647   -0.8132    2.5423 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2415   -1.1744    2.9492 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2564   -2.4899    3.4339 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0691   -1.6823    1.5774 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3536   -1.0796    0.3844 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5967   -2.0059   -0.6320 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8492   -1.8350   -1.2458 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7338   -1.5142   -2.6837 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2335   -2.4652   -3.5600 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6005   -2.6185   -3.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0547   -1.3572   -2.8506 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6006   -3.5025   -2.0115 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1576   -4.7881   -2.3849 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7820   -2.9655   -0.9020 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6762   -2.6271    0.1409 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1527   -0.2654   -0.0485 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3938    0.3433   -1.2993 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9253    2.0214   -0.2621 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4319    2.3148   -1.5225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7373    0.2983   -0.2634 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6772   -0.3692   -0.8369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9627    0.3027   -1.1980 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3727   -0.9803   -1.4683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1836    0.6297    0.5192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0832   -0.1322    1.2068 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3931   -0.7624    2.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3960   -1.5155    3.0743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7232   -1.2465    0.4374 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.6367   -0.6856   -0.4770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7087   -2.0197   -0.3239 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1153   -3.0339    0.4031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4420   -4.4969   -0.3436 S   0  0  0  0  0  6  0  0  0  0  0  0
   -7.3941   -5.6268    0.6520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4900   -4.7894   -1.4694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9895   -4.4806   -0.9954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9891   -0.1482   -4.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6312    0.9956   -4.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6594   -0.4640   -5.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0758    0.2847   -1.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9129   -1.7933   -1.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5777   -0.5286    0.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9934    0.3535    0.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3107    2.9427   -0.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1508    4.3613    0.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3792    2.3048   -0.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1521    2.9775   -0.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6314    4.9130    0.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0531    4.6279    1.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7647    4.6669    0.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1170    4.4275    3.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4391    5.9383    2.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8289    4.8654    2.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8252    2.7782    0.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1770    1.8065    0.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7297    0.9879    1.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2672    1.4326    3.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2791   -0.8827    3.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5500   -1.1636    2.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8302   -0.4830    3.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8433   -3.0135    2.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1957   -0.3769    0.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2891   -0.9427   -0.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6459   -1.4031   -2.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2065   -0.5433   -2.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1673   -3.0752   -4.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0220   -1.2907   -2.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6845   -3.6536   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9376   -5.2505   -1.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1684   -3.8150   -0.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4925   -2.2227   -0.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2508   -0.9014   -0.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
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 53108  1  0
 54109  1  0
 55110  1  1
 56111  1  0
 57112  1  6
 62113  1  0
M  END


  Mrv1652307121819312D          

 62 66  0  0  0  0            999 V2000
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   -0.2052    7.1078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3669    9.9950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6527    8.7576    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.7958    8.3451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2245   11.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5103   10.4075    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 21 28  1  1  0  0  0
 28 29  1  0  0  0  0
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 22  8  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
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 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
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 40 41  1  0  0  0  0
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 44 51  1  1  0  0  0
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 54 59  1  0  0  0  0
 57 60  1  1  0  0  0
 59 61  1  0  0  0  0
 58 62  1  6  0  0  0
 56 49  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0062476

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]5COC(O)[C@H](O)[C@H]5O)[C@@H]4O)[C@@H]3O)O[C@@H]2C(O)=O)O[C@H](CO)[C@@H](O)[C@@H]1OS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C31H51NO29S/c1-6(36)32-11-21(61-62(49,50)51)13(38)7(2-33)53-28(11)59-24-16(41)18(43)29(60-25(24)26(46)47)57-23-15(40)9(4-35)55-31(20(23)45)58-22-14(39)8(3-34)54-30(19(22)44)56-10-5-52-27(48)17(42)12(10)37/h7-25,27-31,33-35,37-45,48H,2-5H2,1H3,(H,32,36)(H,46,47)(H,49,50,51)/t7-,8-,9-,10-,11-,12+,13-,14+,15+,16-,17-,18-,19-,20-,21-,22+,23+,24+,25+,27?,28-,29-,30+,31+/m1/s1

> <INCHI_KEY>
XHHRWOCKSCESED-SXQCBEFPSA-N

> <FORMULA>
C31H51NO29S

> <MOLECULAR_WEIGHT>
933.79

> <EXACT_MASS>
933.2267458

> <JCHEM_ACCEPTOR_COUNT>
28

> <JCHEM_ATOM_COUNT>
113

> <JCHEM_AVERAGE_POLARIZABILITY>
86.07232357197009

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
16

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4R,5R,6R)-6-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(3R,4R,5R)-4,5,6-trihydroxyoxan-3-yl]oxy}oxan-4-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-3-{[(2R,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-(sulfooxy)oxan-2-yl]oxy}-4,5-dihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
-1.27

> <JCHEM_LOGP>
-9.298321746333333

> <ALOGPS_LOGS>
-0.89

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.082553224321282

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.9367149230539233

> <JCHEM_PKA_STRONGEST_BASIC>
-3.948758560853464

> <JCHEM_POLAR_SURFACE_AREA>
476.0600000000002

> <JCHEM_REFRACTIVITY>
180.5746

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.20e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4R,5R,6R)-6-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(3R,4R,5R)-4,5,6-trihydroxyoxan-3-yl]oxy}oxan-4-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-3-{[(2R,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-(sulfooxy)oxan-2-yl]oxy}-4,5-dihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0062476
     RDKit          3D
α-D-GlcNAc3S-(1→4)-β-D-GlcA(1→3)-β-D-Gal(1→3)-β-D-Gal(1→4)-D-Xyl
113117  0  0  0  0  0  0  0  0999 V2000
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   -7.1516   -0.7942   -3.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3206   -1.6807   -3.7363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3851   -0.4641   -2.1063 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7033   -1.1055   -0.9729 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1170   -0.0817   -0.0489 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3177    0.7844   -0.8028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0542    0.9639   -0.3310 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6435    2.3580    0.0091 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6864    3.0525    0.7628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4800    3.3948    1.9731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9402    3.3981    0.2730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4993    2.2439    0.8106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288    1.7393    0.0468 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2575    1.9323    0.7392 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7633    4.0222    0.7935 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2852    4.1511    1.7420 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0551    4.1494    1.5327 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8444    4.9530    2.8061 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0332    5.1134    3.5155 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5361    2.9168    1.8698 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0036    2.1974    0.7782 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5153    0.9860    1.2037 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8523    0.8542    0.9305 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6853    0.6442    2.1532 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.7297    0.9879    1.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5500   -1.1636    2.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8302   -0.4830    3.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8433   -3.0135    2.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1957   -0.3769    0.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2891   -0.9427   -0.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2065   -0.5433   -2.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1673   -3.0752   -4.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0220   -1.2907   -2.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9376   -5.2505   -1.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1684   -3.8150   -0.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4925   -2.2227   -0.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2508   -0.9014   -0.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6373    1.3114   -1.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6832    0.9167   -0.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.9852   -2.2803    3.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 12-JUL-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-JUL-18         0                                  
HETATM    1  O   UNK     0      -7.051   3.258   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      -4.384   6.338   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -5.717   5.568   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.717   4.028   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.384   3.258   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.050   4.028   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.050   5.568   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.717   6.338   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0      -1.717   3.258   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -0.383   4.029   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.951   3.258   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.383   5.568   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -7.051   6.338   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -8.384   5.568   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -1.634   1.718   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -4.384   1.719   0.000  0.00  0.00           O+0
HETATM   17  S   UNK     0      -2.968   0.946   0.000  0.00  0.00           S+0
HETATM   18  O   UNK     0      -3.736  -0.388   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -2.196  -0.389   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       0.951   9.418   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.383   8.648   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.383   7.108   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.951   6.338   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.284   7.108   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.284   8.648   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.951   4.799   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       3.618   9.418   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -1.717   9.418   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -3.050   8.648   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -1.717  10.958   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       3.618   6.338   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       3.618  14.038   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       2.284  13.268   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.284  11.728   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.618  10.958   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.951  11.728   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.951  13.268   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       6.285  14.038   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       0.951  10.958   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       0.951  14.038   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -0.383  13.268   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       6.285  10.958   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       6.285  18.657   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       4.952  17.888   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.952  16.348   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       6.285  15.577   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       7.618  16.348   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       7.618  17.888   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       8.952  18.657   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       3.618  15.578   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       3.618  18.657   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       2.284  17.888   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       8.952  15.578   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      11.619  21.737   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      10.286  20.967   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      10.286  19.427   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      11.619  18.657   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      12.953  19.427   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      12.953  20.967   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      11.619  17.118   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      14.286  21.737   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      14.286  18.657   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    3    7                                                       
CONECT    3    2    4   13                                                  
CONECT    4    3    5    1                                                  
CONECT    5    4    6   16                                                  
CONECT    6    5    7    9                                                  
CONECT    7    6    2    8                                                  
CONECT    8    7   22                                                       
CONECT    9    6   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    3   14                                                       
CONECT   14   13                                                            
CONECT   15   17                                                            
CONECT   16   17    5                                                       
CONECT   17   18   19   16   15                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   21   25                                                       
CONECT   21   20   22   28                                                  
CONECT   22   21   23    8                                                  
CONECT   23   22   24   26                                                  
CONECT   24   23   25   31                                                  
CONECT   25   24   20   27                                                  
CONECT   26   23                                                            
CONECT   27   25   35                                                       
CONECT   28   21   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   24                                                            
CONECT   32   33   37                                                       
CONECT   33   32   34   40                                                  
CONECT   34   33   35   39                                                  
CONECT   35   34   36   27                                                  
CONECT   36   35   37   42                                                  
CONECT   37   36   32   38                                                  
CONECT   38   37   46                                                       
CONECT   39   34                                                            
CONECT   40   33   41                                                       
CONECT   41   40                                                            
CONECT   42   36                                                            
CONECT   43   44   48                                                       
CONECT   44   43   45   51                                                  
CONECT   45   44   46   50                                                  
CONECT   46   45   47   38                                                  
CONECT   47   46   48   53                                                  
CONECT   48   47   43   49                                                  
CONECT   49   48   56                                                       
CONECT   50   45                                                            
CONECT   51   44   52                                                       
CONECT   52   51                                                            
CONECT   53   47                                                            
CONECT   54   55   59                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57   49                                                  
CONECT   57   56   58   60                                                  
CONECT   58   57   59   62                                                  
CONECT   59   58   54   61                                                  
CONECT   60   57                                                            
CONECT   61   59                                                            
CONECT   62   58                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  132    0
END

COMPND    HMDB0062476
HETATM    1  C1  UNL     1      -7.884  -0.099  -4.520  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.152  -0.794  -3.443  1.00  0.00           C  
HETATM    3  O1  UNL     1      -6.321  -1.681  -3.736  1.00  0.00           O  
HETATM    4  N1  UNL     1      -7.385  -0.464  -2.106  1.00  0.00           N  
HETATM    5  C3  UNL     1      -6.703  -1.105  -0.973  1.00  0.00           C  
HETATM    6  C4  UNL     1      -6.117  -0.082  -0.049  1.00  0.00           C  
HETATM    7  O2  UNL     1      -5.318   0.784  -0.803  1.00  0.00           O  
HETATM    8  C5  UNL     1      -4.054   0.964  -0.331  1.00  0.00           C  
HETATM    9  C6  UNL     1      -3.643   2.358   0.009  1.00  0.00           C  
HETATM   10  C7  UNL     1      -4.686   3.052   0.763  1.00  0.00           C  
HETATM   11  O3  UNL     1      -4.480   3.395   1.973  1.00  0.00           O  
HETATM   12  O4  UNL     1      -5.940   3.398   0.273  1.00  0.00           O  
HETATM   13  O5  UNL     1      -2.499   2.244   0.811  1.00  0.00           O  
HETATM   14  C8  UNL     1      -1.429   1.739   0.047  1.00  0.00           C  
HETATM   15  O6  UNL     1      -0.258   1.932   0.739  1.00  0.00           O  
HETATM   16  C9  UNL     1       0.666   2.738   0.067  1.00  0.00           C  
HETATM   17  C10 UNL     1       0.763   4.022   0.793  1.00  0.00           C  
HETATM   18  O7  UNL     1      -0.285   4.151   1.742  1.00  0.00           O  
HETATM   19  C11 UNL     1       2.055   4.149   1.533  1.00  0.00           C  
HETATM   20  C12 UNL     1       1.844   4.953   2.806  1.00  0.00           C  
HETATM   21  O8  UNL     1       3.033   5.113   3.516  1.00  0.00           O  
HETATM   22  O9  UNL     1       2.536   2.917   1.870  1.00  0.00           O  
HETATM   23  C13 UNL     1       3.004   2.197   0.778  1.00  0.00           C  
HETATM   24  O10 UNL     1       3.515   0.986   1.204  1.00  0.00           O  
HETATM   25  C14 UNL     1       4.852   0.854   0.930  1.00  0.00           C  
HETATM   26  C15 UNL     1       5.685   0.644   2.153  1.00  0.00           C  
HETATM   27  O11 UNL     1       5.233   1.466   3.171  1.00  0.00           O  
HETATM   28  C16 UNL     1       5.665  -0.813   2.542  1.00  0.00           C  
HETATM   29  C17 UNL     1       4.242  -1.174   2.949  1.00  0.00           C  
HETATM   30  O12 UNL     1       4.256  -2.490   3.434  1.00  0.00           O  
HETATM   31  O13 UNL     1       6.069  -1.682   1.577  1.00  0.00           O  
HETATM   32  C18 UNL     1       6.354  -1.080   0.384  1.00  0.00           C  
HETATM   33  O14 UNL     1       6.597  -2.006  -0.632  1.00  0.00           O  
HETATM   34  C19 UNL     1       7.849  -1.835  -1.246  1.00  0.00           C  
HETATM   35  C20 UNL     1       7.734  -1.514  -2.684  1.00  0.00           C  
HETATM   36  O15 UNL     1       8.234  -2.465  -3.560  1.00  0.00           O  
HETATM   37  C21 UNL     1       9.601  -2.619  -3.235  1.00  0.00           C  
HETATM   38  O16 UNL     1      10.055  -1.357  -2.851  1.00  0.00           O  
HETATM   39  C22 UNL     1       9.601  -3.503  -2.011  1.00  0.00           C  
HETATM   40  O17 UNL     1       9.158  -4.788  -2.385  1.00  0.00           O  
HETATM   41  C23 UNL     1       8.782  -2.965  -0.902  1.00  0.00           C  
HETATM   42  O18 UNL     1       9.676  -2.627   0.141  1.00  0.00           O  
HETATM   43  C24 UNL     1       5.153  -0.265  -0.049  1.00  0.00           C  
HETATM   44  O19 UNL     1       5.394   0.343  -1.299  1.00  0.00           O  
HETATM   45  C25 UNL     1       1.925   2.021  -0.262  1.00  0.00           C  
HETATM   46  O20 UNL     1       2.432   2.315  -1.523  1.00  0.00           O  
HETATM   47  C26 UNL     1      -1.737   0.298  -0.263  1.00  0.00           C  
HETATM   48  O21 UNL     1      -0.677  -0.369  -0.837  1.00  0.00           O  
HETATM   49  C27 UNL     1      -2.963   0.303  -1.198  1.00  0.00           C  
HETATM   50  O22 UNL     1      -3.373  -0.980  -1.468  1.00  0.00           O  
HETATM   51  O23 UNL     1      -7.184   0.630   0.519  1.00  0.00           O  
HETATM   52  C28 UNL     1      -8.083  -0.132   1.207  1.00  0.00           C  
HETATM   53  C29 UNL     1      -7.393  -0.762   2.410  1.00  0.00           C  
HETATM   54  O24 UNL     1      -8.396  -1.516   3.074  1.00  0.00           O  
HETATM   55  C30 UNL     1      -8.723  -1.247   0.437  1.00  0.00           C  
HETATM   56  O25 UNL     1      -9.637  -0.686  -0.477  1.00  0.00           O  
HETATM   57  C31 UNL     1      -7.709  -2.020  -0.324  1.00  0.00           C  
HETATM   58  O26 UNL     1      -7.115  -3.034   0.403  1.00  0.00           O  
HETATM   59  S1  UNL     1      -7.442  -4.497  -0.344  1.00  0.00           S  
HETATM   60  O27 UNL     1      -7.394  -5.627   0.652  1.00  0.00           O  
HETATM   61  O28 UNL     1      -6.490  -4.789  -1.469  1.00  0.00           O  
HETATM   62  O29 UNL     1      -8.989  -4.481  -0.995  1.00  0.00           O  
HETATM   63  H1  UNL     1      -8.989  -0.148  -4.295  1.00  0.00           H  
HETATM   64  H2  UNL     1      -7.631   0.996  -4.398  1.00  0.00           H  
HETATM   65  H3  UNL     1      -7.659  -0.464  -5.530  1.00  0.00           H  
HETATM   66  H4  UNL     1      -8.076   0.285  -1.850  1.00  0.00           H  
HETATM   67  H5  UNL     1      -5.913  -1.793  -1.385  1.00  0.00           H  
HETATM   68  H6  UNL     1      -5.578  -0.529   0.782  1.00  0.00           H  
HETATM   69  H7  UNL     1      -3.993   0.353   0.623  1.00  0.00           H  
HETATM   70  H8  UNL     1      -3.311   2.943  -0.880  1.00  0.00           H  
HETATM   71  H9  UNL     1      -6.151   4.361   0.015  1.00  0.00           H  
HETATM   72  H10 UNL     1      -1.379   2.305  -0.932  1.00  0.00           H  
HETATM   73  H11 UNL     1       0.152   2.978  -0.918  1.00  0.00           H  
HETATM   74  H12 UNL     1       0.631   4.913   0.127  1.00  0.00           H  
HETATM   75  H13 UNL     1      -1.053   4.628   1.336  1.00  0.00           H  
HETATM   76  H14 UNL     1       2.765   4.667   0.846  1.00  0.00           H  
HETATM   77  H15 UNL     1       1.117   4.427   3.428  1.00  0.00           H  
HETATM   78  H16 UNL     1       1.439   5.938   2.498  1.00  0.00           H  
HETATM   79  H17 UNL     1       3.829   4.865   2.996  1.00  0.00           H  
HETATM   80  H18 UNL     1       3.825   2.778   0.319  1.00  0.00           H  
HETATM   81  H19 UNL     1       5.177   1.807   0.447  1.00  0.00           H  
HETATM   82  H20 UNL     1       6.730   0.988   1.932  1.00  0.00           H  
HETATM   83  H21 UNL     1       4.267   1.433   3.332  1.00  0.00           H  
HETATM   84  H22 UNL     1       6.279  -0.883   3.480  1.00  0.00           H  
HETATM   85  H23 UNL     1       3.550  -1.164   2.086  1.00  0.00           H  
HETATM   86  H24 UNL     1       3.830  -0.483   3.710  1.00  0.00           H  
HETATM   87  H25 UNL     1       4.843  -3.014   2.814  1.00  0.00           H  
HETATM   88  H26 UNL     1       7.196  -0.377   0.513  1.00  0.00           H  
HETATM   89  H27 UNL     1       8.289  -0.943  -0.733  1.00  0.00           H  
HETATM   90  H28 UNL     1       6.646  -1.403  -2.968  1.00  0.00           H  
HETATM   91  H29 UNL     1       8.207  -0.543  -2.968  1.00  0.00           H  
HETATM   92  H30 UNL     1      10.167  -3.075  -4.054  1.00  0.00           H  
HETATM   93  H31 UNL     1      11.022  -1.291  -2.758  1.00  0.00           H  
HETATM   94  H32 UNL     1      10.685  -3.654  -1.732  1.00  0.00           H  
HETATM   95  H33 UNL     1       8.938  -5.251  -1.518  1.00  0.00           H  
HETATM   96  H34 UNL     1       8.168  -3.815  -0.475  1.00  0.00           H  
HETATM   97  H35 UNL     1      10.492  -2.223  -0.243  1.00  0.00           H  
HETATM   98  H36 UNL     1       4.251  -0.901  -0.226  1.00  0.00           H  
HETATM   99  H37 UNL     1       5.637   1.311  -1.163  1.00  0.00           H  
HETATM  100  H38 UNL     1       1.683   0.917  -0.272  1.00  0.00           H  
HETATM  101  H39 UNL     1       2.816   1.501  -1.931  1.00  0.00           H  
HETATM  102  H40 UNL     1      -2.106  -0.170   0.670  1.00  0.00           H  
HETATM  103  H41 UNL     1      -1.039  -1.237  -1.191  1.00  0.00           H  
HETATM  104  H42 UNL     1      -2.736   0.918  -2.077  1.00  0.00           H  
HETATM  105  H43 UNL     1      -3.157  -1.587  -0.740  1.00  0.00           H  
HETATM  106  H44 UNL     1      -8.869   0.550   1.653  1.00  0.00           H  
HETATM  107  H45 UNL     1      -6.997   0.001   3.098  1.00  0.00           H  
HETATM  108  H46 UNL     1      -6.649  -1.521   2.110  1.00  0.00           H  
HETATM  109  H47 UNL     1      -7.985  -2.280   3.549  1.00  0.00           H  
HETATM  110  H48 UNL     1      -9.345  -1.898   1.105  1.00  0.00           H  
HETATM  111  H49 UNL     1     -10.562  -0.698  -0.143  1.00  0.00           H  
HETATM  112  H50 UNL     1      -8.256  -2.499  -1.183  1.00  0.00           H  
HETATM  113  H51 UNL     1      -9.700  -4.441  -0.293  1.00  0.00           H  
CONECT    1    2   63   64   65
CONECT    2    3    3    4
CONECT    4    5   66
CONECT    5    6   57   67
CONECT    6    7   51   68
CONECT    7    8
CONECT    8    9   49   69
CONECT    9   10   13   70
CONECT   10   11   11   12
CONECT   12   71
CONECT   13   14
CONECT   14   15   47   72
CONECT   15   16
CONECT   16   17   45   73
CONECT   17   18   19   74
CONECT   18   75
CONECT   19   20   22   76
CONECT   20   21   77   78
CONECT   21   79
CONECT   22   23
CONECT   23   24   45   80
CONECT   24   25
CONECT   25   26   43   81
CONECT   26   27   28   82
CONECT   27   83
CONECT   28   29   31   84
CONECT   29   30   85   86
CONECT   30   87
CONECT   31   32
CONECT   32   33   43   88
CONECT   33   34
CONECT   34   35   41   89
CONECT   35   36   90   91
CONECT   36   37
CONECT   37   38   39   92
CONECT   38   93
CONECT   39   40   41   94
CONECT   40   95
CONECT   41   42   96
CONECT   42   97
CONECT   43   44   98
CONECT   44   99
CONECT   45   46  100
CONECT   46  101
CONECT   47   48   49  102
CONECT   48  103
CONECT   49   50  104
CONECT   50  105
CONECT   51   52
CONECT   52   53   55  106
CONECT   53   54  107  108
CONECT   54  109
CONECT   55   56   57  110
CONECT   56  111
CONECT   57   58  112
CONECT   58   59
CONECT   59   60   60   61   61
CONECT   59   62
CONECT   62  113
END

HMDB0062476
     RDKit          3D
α-D-GlcNAc3S-(1→4)-β-D-GlcA(1→3)-β-D-Gal(1→3)-β-D-Gal(1→4)-D-Xyl
113117  0  0  0  0  0  0  0  0999 V2000
   -7.8840   -0.0986   -4.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1516   -0.7942   -3.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3206   -1.6807   -3.7363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3851   -0.4641   -2.1063 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7033   -1.1055   -0.9729 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1170   -0.0817   -0.0489 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3177    0.7844   -0.8028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0542    0.9639   -0.3310 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6435    2.3580    0.0091 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6864    3.0525    0.7628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4800    3.3948    1.9731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9402    3.3981    0.2730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4993    2.2439    0.8106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288    1.7393    0.0468 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2575    1.9323    0.7392 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6664    2.7379    0.0671 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7633    4.0222    0.7935 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2852    4.1511    1.7420 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0551    4.1494    1.5327 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8444    4.9530    2.8061 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0332    5.1134    3.5155 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5361    2.9168    1.8698 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0036    2.1974    0.7782 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5153    0.9860    1.2037 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8523    0.8542    0.9305 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6853    0.6442    2.1532 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2332    1.4658    3.1714 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6647   -0.8132    2.5423 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2415   -1.1744    2.9492 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2564   -2.4899    3.4339 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0691   -1.6823    1.5774 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3536   -1.0796    0.3844 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5967   -2.0059   -0.6320 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8492   -1.8350   -1.2458 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7338   -1.5142   -2.6837 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2335   -2.4652   -3.5600 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6005   -2.6185   -3.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0547   -1.3572   -2.8506 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6006   -3.5025   -2.0115 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1576   -4.7881   -2.3849 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7820   -2.9655   -0.9020 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6762   -2.6271    0.1409 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1527   -0.2654   -0.0485 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3938    0.3433   -1.2993 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9253    2.0214   -0.2621 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4319    2.3148   -1.5225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7373    0.2983   -0.2634 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6772   -0.3692   -0.8369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9627    0.3027   -1.1980 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3727   -0.9803   -1.4683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1836    0.6297    0.5192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0832   -0.1322    1.2068 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3931   -0.7624    2.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3960   -1.5155    3.0743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7232   -1.2465    0.4374 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.6367   -0.6856   -0.4770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7087   -2.0197   -0.3239 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1153   -3.0339    0.4031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4420   -4.4969   -0.3436 S   0  0  0  0  0  6  0  0  0  0  0  0
   -7.3941   -5.6268    0.6520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4900   -4.7894   -1.4694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9895   -4.4806   -0.9954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9891   -0.1482   -4.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6312    0.9956   -4.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6594   -0.4640   -5.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0758    0.2847   -1.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9129   -1.7933   -1.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5777   -0.5286    0.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9934    0.3535    0.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3107    2.9427   -0.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1508    4.3613    0.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3792    2.3048   -0.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1521    2.9775   -0.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6314    4.9130    0.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0531    4.6279    1.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7647    4.6669    0.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1170    4.4275    3.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4391    5.9383    2.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8289    4.8654    2.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8252    2.7782    0.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1770    1.8065    0.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7297    0.9879    1.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2672    1.4326    3.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2791   -0.8827    3.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5500   -1.1636    2.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8302   -0.4830    3.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8433   -3.0135    2.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1957   -0.3769    0.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2891   -0.9427   -0.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6459   -1.4031   -2.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2065   -0.5433   -2.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1673   -3.0752   -4.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0220   -1.2907   -2.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6845   -3.6536   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9376   -5.2505   -1.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1684   -3.8150   -0.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4925   -2.2227   -0.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2508   -0.9014   -0.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6373    1.3114   -1.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6832    0.9167   -0.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8164    1.5011   -1.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1055   -0.1699    0.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0390   -1.2368   -1.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7361    0.9182   -2.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1568   -1.5871   -0.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8690    0.5503    1.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9968    0.0006    3.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6491   -1.5214    2.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9852   -2.2803    3.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3455   -1.8981    1.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5618   -0.6984   -0.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2565   -2.4986   -1.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6995   -4.4409   -0.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  9 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
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 22 23  1  0
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 24 25  1  0
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 23 45  1  0
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 14 47  1  0
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  6 51  1  0
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  1 63  1  0
  1 64  1  0
  1 65  1  0
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  5 67  1  6
  6 68  1  1
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 55110  1  1
 56111  1  0
 57112  1  6
 62113  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(2S,3S,4R,5R,6R)-6-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(3R,4R,5R)-4,5,6-trihydroxyoxan-3-yl]oxy}oxan-4-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4,5-dihydroxy-3-{[(2R,3R,4R,5R,6R)-5-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-4-(sulfooxy)oxan-2-yl]oxy}oxane-2-carboxylate	HMDB
(2S,3S,4R,5R,6R)-6-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(3R,4R,5R)-4,5,6-trihydroxyoxan-3-yl]oxy}oxan-4-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4,5-dihydroxy-3-{[(2R,3R,4R,5R,6R)-5-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-4-(sulphooxy)oxan-2-yl]oxy}oxane-2-carboxylate	HMDB
(2S,3S,4R,5R,6R)-6-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(3R,4R,5R)-4,5,6-trihydroxyoxan-3-yl]oxy}oxan-4-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4,5-dihydroxy-3-{[(2R,3R,4R,5R,6R)-5-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-4-(sulphooxy)oxan-2-yl]oxy}oxane-2-carboxylic acid	HMDB
Α-D-glcnac3S-(1→4)-β-D-glca(1→3)-β-D-gal(1→3)-β-D-gal(1→4)-D-xylp	HMDB
GlcNAc3S(α1-4)glca(β1-3)gal(β1-3)gal(β1-4)xyl	HMDB
GlcpNAc3S(α1-4)glcpa(β1-3)galp(β1-3)galp(β1-4)xylp	HMDB
alpha-D-GlcNAc3S-(1→4)-beta-D-glca(1→3)-beta-D-gal(1→3)-beta-D-gal(1→4)-D-xyl	HMDB
alpha-D-GlcNAc3S-(1→4)-beta-D-glca(1→3)-beta-D-gal(1→3)-beta-D-gal(1→4)-D-xylp	HMDB
GlcNAc3S(alpha1-4)glca(beta1-3)gal(beta1-3)gal(beta1-4)xyl	HMDB
GlcpNAc3S(alpha1-4)glcpa(beta1-3)galp(beta1-3)galp(beta1-4)xylp	HMDB
2-Acetamido-2-deoxy-3-O-sulfO-α-D-glucopyranosyl-(1→4)-β-D-(glucopyranosyluronic acid)-(1→3)-β-D-galactopyranosyl-(1→3)-β-D-galactopyranosyl-(1→4)-D-xylopyranose	HMDB
2-Acetamido-2-deoxy-3-O-sulfO-alpha-D-glucopyranosyl-(1→4)-beta-D-(glucopyranosyluronic acid)-(1→3)-beta-D-galactopyranosyl-(1→3)-beta-D-galactopyranosyl-(1→4)-D-xylopyranose	HMDB
GlcNAc3S-α-1,4-glca-β-1,3-gal-β-1,3-gal-β-1,4-xylose	HMDB
GlcNAc3S-alpha-1,4-glca-beta-1,3-gal-beta-1,3-gal-beta-1,4-xylose	HMDB
GalNAc(3S)-glca-gal-gal-xyl	HMDB
α-D-GlcNAc3S-(1→4)-β-D-GlcA(1→3)-β-D-Gal(1→3)-β-D-Gal(1→4)-D-Xyl	HMDB

Chemical Formula

C₃₁H₅₁NO₂₉S

Average Molecular Weight

933.79

Monoisotopic Molecular Weight

933.2267458

IUPAC Name

(2S,3S,4R,5R,6R)-6-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(3R,4R,5R)-4,5,6-trihydroxyoxan-3-yl]oxy}oxan-4-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-3-{[(2R,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-(sulfooxy)oxan-2-yl]oxy}-4,5-dihydroxyoxane-2-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(=O)N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]5COC(O)[C@H](O)[C@H]5O)[C@@H]4O)[C@@H]3O)O[C@@H]2C(O)=O)O[C@H](CO)[C@@H](O)[C@@H]1OS(O)(=O)=O

InChI Identifier

InChI=1S/C31H51NO29S/c1-6(36)32-11-21(61-62(49,50)51)13(38)7(2-33)53-28(11)59-24-16(41)18(43)29(60-25(24)26(46)47)57-23-15(40)9(4-35)55-31(20(23)45)58-22-14(39)8(3-34)54-30(19(22)44)56-10-5-52-27(48)17(42)12(10)37/h7-25,27-31,33-35,37-45,48H,2-5H2,1H3,(H,32,36)(H,46,47)(H,49,50,51)/t7-,8-,9-,10-,11-,12+,13-,14+,15+,16-,17-,18-,19-,20-,21-,22+,23+,24+,25+,27?,28-,29-,30+,31+/m1/s1

InChI Key

XHHRWOCKSCESED-SXQCBEFPSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Oligosaccharides

Alternative Parents

Substituents

Oligosaccharide
N-acyl-alpha-hexosamine
Fatty acyl glycoside
O-glucuronide
1-o-glucuronide
Glucuronic acid or derivatives
O-glycosyl compound
Glycosyl compound
Fatty acyl
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Pyran
Oxane
Organic sulfuric acid or derivatives
Secondary alcohol
Hemiacetal
Oxacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Carboximidic acid derivative
Carboximidic acid
Acetal
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organonitrogen compound
Carbonyl group
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0062476)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-1.3	ALOGPS
logP	-9.3	ChemAxon
logS	-0.89	ALOGPS
pKa (Strongest Acidic)	-1.9	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	28	ChemAxon
Hydrogen Donor Count	16	ChemAxon
Polar Surface Area	476.06 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	180.57 m³·mol⁻¹	ChemAxon
Polarizability	86.07 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	267.64	30932474
DeepCCS	[M-H]-	265.987	30932474
DeepCCS	[M-2H]-	300.082	30932474
DeepCCS	[M+Na]+	273.797	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	2.8 minutes	32390414
Predicted by Siyang on May 30, 2022	14.1733 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	9.16 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1169.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	264.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	36.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	227.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	114.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	438.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	398.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	1133.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	851.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	141.5 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1400.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	346.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	494.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	681.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	613.1 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	774.6 seconds	40023050

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - α-D-GlcNAc3S-(1→4)-β-D-GlcA(1→3)-β-D-Gal(1→3)-β-D-Gal(1→4)-D-Xyl 10V, Positive-QTOF	splash10-0mjj-0923500016-3c7d1baa3f110f5412b7	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - α-D-GlcNAc3S-(1→4)-β-D-GlcA(1→3)-β-D-Gal(1→3)-β-D-Gal(1→4)-D-Xyl 20V, Positive-QTOF	splash10-0ue9-0912201000-b3884f433bb84f2733f2	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - α-D-GlcNAc3S-(1→4)-β-D-GlcA(1→3)-β-D-Gal(1→3)-β-D-Gal(1→4)-D-Xyl 40V, Positive-QTOF	splash10-0w29-2912100010-af519c2ce283dfca27b3	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - α-D-GlcNAc3S-(1→4)-β-D-GlcA(1→3)-β-D-Gal(1→3)-β-D-Gal(1→4)-D-Xyl 10V, Negative-QTOF	splash10-03e9-4834306698-8fca638d1f4d491fd3fa	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - α-D-GlcNAc3S-(1→4)-β-D-GlcA(1→3)-β-D-Gal(1→3)-β-D-Gal(1→4)-D-Xyl 20V, Negative-QTOF	splash10-03dm-3924404335-f0abdd7695c5e9d28931	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - α-D-GlcNAc3S-(1→4)-β-D-GlcA(1→3)-β-D-Gal(1→3)-β-D-Gal(1→4)-D-Xyl 40V, Negative-QTOF	splash10-06tb-4907200110-6371420d2da0fd6ef41b	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - α-D-GlcNAc3S-(1→4)-β-D-GlcA(1→3)-β-D-Gal(1→3)-β-D-Gal(1→4)-D-Xyl 10V, Positive-QTOF	splash10-00lr-0070101209-03d685db58199c9a613d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - α-D-GlcNAc3S-(1→4)-β-D-GlcA(1→3)-β-D-Gal(1→3)-β-D-Gal(1→4)-D-Xyl 20V, Positive-QTOF	splash10-01q9-1928502155-2e7deb22ac2dcfb413a8	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - α-D-GlcNAc3S-(1→4)-β-D-GlcA(1→3)-β-D-Gal(1→3)-β-D-Gal(1→4)-D-Xyl 40V, Positive-QTOF	splash10-03k9-9714001030-b366631e15cb5e3f1ded	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - α-D-GlcNAc3S-(1→4)-β-D-GlcA(1→3)-β-D-Gal(1→3)-β-D-Gal(1→4)-D-Xyl 10V, Negative-QTOF	splash10-001l-0100100079-d3b0e72cb85f149647b8	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - α-D-GlcNAc3S-(1→4)-β-D-GlcA(1→3)-β-D-Gal(1→3)-β-D-Gal(1→4)-D-Xyl 20V, Negative-QTOF	splash10-00gj-7700415094-f020dcdc88df32bab311	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - α-D-GlcNAc3S-(1→4)-β-D-GlcA(1→3)-β-D-Gal(1→3)-β-D-Gal(1→4)-D-Xyl 40V, Negative-QTOF	splash10-0a4l-9404100020-0e5064cdb17c949b2458	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

156908066

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for α-D-GlcNAc3S-(1→4)-β-D-GlcA(1→3)-β-D-Gal(1→3)-β-D-Gal(1→4)-D-Xyl (HMDB0062476)

MOL for HMDB0062476 (α-D-GlcNAc3S-(1→4)-β-D-GlcA(1→3)-β-D-Gal(1→3)-β-D-Gal(1→4)-D-Xyl)

3D MOL for HMDB0062476 (α-D-GlcNAc3S-(1→4)-β-D-GlcA(1→3)-β-D-Gal(1→3)-β-D-Gal(1→4)-D-Xyl)

3D SDF for HMDB0062476 (α-D-GlcNAc3S-(1→4)-β-D-GlcA(1→3)-β-D-Gal(1→3)-β-D-Gal(1→4)-D-Xyl)

3D-SDF for HMDB0062476 (α-D-GlcNAc3S-(1→4)-β-D-GlcA(1→3)-β-D-Gal(1→3)-β-D-Gal(1→4)-D-Xyl)

PDB for HMDB0062476 (α-D-GlcNAc3S-(1→4)-β-D-GlcA(1→3)-β-D-Gal(1→3)-β-D-Gal(1→4)-D-Xyl)

3D PDB for HMDB0062476 (α-D-GlcNAc3S-(1→4)-β-D-GlcA(1→3)-β-D-Gal(1→3)-β-D-Gal(1→4)-D-Xyl)

SMILES for HMDB0062476 (α-D-GlcNAc3S-(1→4)-β-D-GlcA(1→3)-β-D-Gal(1→3)-β-D-Gal(1→4)-D-Xyl)

INCHI for HMDB0062476 (α-D-GlcNAc3S-(1→4)-β-D-GlcA(1→3)-β-D-Gal(1→3)-β-D-Gal(1→4)-D-Xyl)

Structure for HMDB0062476 (α-D-GlcNAc3S-(1→4)-β-D-GlcA(1→3)-β-D-Gal(1→3)-β-D-Gal(1→4)-D-Xyl)

3D Structure for HMDB0062476 (α-D-GlcNAc3S-(1→4)-β-D-GlcA(1→3)-β-D-Gal(1→3)-β-D-Gal(1→4)-D-Xyl)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

MS/MS Spectra

NMR Spectra