NP-MRD: Showing NP-Card for Chondroitin 4,6-disulfate (NP0136322)

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Record Information

Version

2.0

Created at

2022-05-12 15:11:33 UTC

Updated at

2022-05-12 15:11:33 UTC

NP-MRD ID

NP0136322

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Chondroitin 4,6-disulfate

Description

(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2R,3R,4R,5R,6R)-2-hydroxy-3-[(1-hydroxyethylidene)amino]-5-(sulfooxy)-6-[(sulfooxy)methyl]oxan-4-yl]oxy}oxane-2-carboxylic acid belongs to the class of organic compounds known as acylaminosugars. These are organic compounds containing a sugar linked to a chain through N-acyl group (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2R,3R,4R,5R,6R)-2-hydroxy-3-[(1-hydroxyethylidene)amino]-5-(sulfooxy)-6-[(sulfooxy)methyl]oxan-4-yl]oxy}oxane-2-carboxylic acid is possibly neutral.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304062013172D          

 36 37  0  0  1  0            999 V2000
   14.1858   -6.2600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.8932   -5.8513    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.8931   -5.0263    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.1785   -4.6139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4711   -5.0226    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4712   -5.8476    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6602   -7.7037    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6602   -8.5287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3747   -8.9412    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0892   -8.5287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0892   -7.7037    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3747   -7.2912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8782   -8.5103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8147   -8.9477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3747   -9.7661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9458   -7.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1860   -7.3259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5976   -4.6191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7595   -4.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7600   -6.2585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5945   -6.2560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2413   -7.6981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9457   -6.4663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5947   -7.0848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2975   -7.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2998   -4.6208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8686   -7.5043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7595   -3.7871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0450   -3.3746    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.3306   -2.9621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4575   -2.6601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6325   -4.0891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0455   -5.8460    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.3311   -5.4335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4580   -5.1315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6330   -6.5605    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
  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
  7 12  1  0  0  0  0
  8 13  1  6  0  0  0
 10 14  1  6  0  0  0
  9 15  1  1  0  0  0
  7 16  1  1  0  0  0
 11 17  1  1  0  0  0
  1 17  1  1  0  0  0
  3 18  1  1  0  0  0
  5 19  1  1  0  0  0
  6 20  1  1  0  0  0
  2 21  1  6  0  0  0
 16 22  1  0  0  0  0
 16 23  2  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 18 26  1  0  0  0  0
 24 27  2  0  0  0  0
 19 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 29 32  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 33 36  2  0  0  0  0
 20 33  1  0  0  0  0
M  STY  1   1 SRU
M  SCN  1   1 HT 
M  SAL   1 15   1   2   3   4   5   6   7   8   9  10  11  12  14  15  16
M  SAL   1 15  17  18  19  21  22  23  24  25  27  28  29  30  31  32  20
M  SAL   1  4  33  34  35  36
M  SDI   1  4   16.2989   -4.2073   16.2981   -5.0323
M  SDI   1  4   10.9222   -8.9336   10.9307   -8.1086
M  SBL   1  2  13  27
M  SMT   1 n
M  END

     RDKit          3D

 58 59  0  0  0  0  0  0  0  0999 V2000
    0.0906   -5.1745    0.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7600   -3.8519    0.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5228   -3.6986    1.1768 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5605   -2.8028   -0.7345 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2224   -1.5623   -0.5629 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1846   -1.2449   -1.7081 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5086   -1.4736   -1.3467 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9665   -0.0226   -2.2892 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0232    1.0460   -1.4371 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4522    1.5076   -1.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4907    2.5937   -0.3524 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1076    3.0427   -0.1682 S   0  0  2  0  0  6  0  0  0  0  0  0
    5.9944    1.8537   -0.2428 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3108    3.7331    1.1410 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4924    4.1093   -1.4217 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3344    0.7892   -0.1130 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2940    0.2879    0.7493 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3940    1.1353    2.1845 S   0  0  2  0  0  6  0  0  0  0  0  0
    3.8505    1.3519    2.4842 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8461    0.3007    3.3342 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6420    2.6143    2.1338 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3333   -0.3545   -0.4137 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6075   -0.4439    0.5924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8930   -0.1233    0.2326 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3588    1.0283    0.8820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4805    1.4830    0.1938 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9391    2.7963    0.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9362    3.3669    0.1403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2732    3.4634    1.6591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6419    0.5036    0.3337 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7025    1.0074   -0.3931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1923   -0.7923   -0.2547 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1050   -1.8271   -0.0481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9002   -1.2049    0.4605 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4375   -2.4038   -0.0143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0893   -5.3815   -1.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9103   -5.1215    0.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7169   -5.9927    0.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0759   -2.9613   -1.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8765   -1.5494    0.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9571   -2.0179   -2.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5879   -1.8344   -0.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4930    1.9114   -1.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8922    1.8530   -2.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1073    0.7235   -0.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6680    4.4556   -1.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8022    1.6687    0.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5535    2.9403    3.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1192   -0.0610   -1.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8980    0.1295   -0.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2501    1.5304   -0.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2611    3.3520    1.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8717    0.3889    1.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3555    1.3982    0.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9579   -0.6674   -1.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8488   -1.4446    0.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1025   -1.2262    1.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8280   -3.1272    0.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 12 11  1  6
 12 15  1  0
 12 13  2  0
 12 14  2  0
  9 16  1  0
 16 17  1  0
 18 17  1  6
 18 21  1  0
 18 19  2  0
 18 20  2  0
 16 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 26 27  1  0
 27 29  1  0
 27 28  2  0
 22  5  1  0
  5  4  1  0
  4  2  1  0
  2  1  1  0
  2  3  2  0
  5  6  1  0
 34 24  1  0
  7 42  1  0
  6 41  1  6
  9 43  1  6
 10 44  1  0
 10 45  1  0
 15 46  1  0
 16 47  1  1
 21 48  1  0
 22 49  1  6
 24 50  1  6
 26 51  1  6
 30 53  1  1
 31 54  1  0
 32 55  1  6
 33 56  1  0
 34 57  1  1
 35 58  1  0
 29 52  1  0
  5 40  1  1
  4 39  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
M  END


  Mrv1652304062013172D          

 36 37  0  0  1  0            999 V2000
   14.1858   -6.2600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.8932   -5.8513    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.8931   -5.0263    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.1785   -4.6139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4711   -5.0226    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4712   -5.8476    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6602   -7.7037    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6602   -8.5287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3747   -8.9412    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0892   -8.5287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0892   -7.7037    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3747   -7.2912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8782   -8.5103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8147   -8.9477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3747   -9.7661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9458   -7.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1860   -7.3259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5976   -4.6191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7595   -4.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7600   -6.2585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5945   -6.2560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2413   -7.6981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9457   -6.4663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5947   -7.0848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2975   -7.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2998   -4.6208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8686   -7.5043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7595   -3.7871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0450   -3.3746    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.3306   -2.9621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4575   -2.6601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6325   -4.0891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0455   -5.8460    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.3311   -5.4335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4580   -5.1315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6330   -6.5605    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
  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
  7 12  1  0  0  0  0
  8 13  1  6  0  0  0
 10 14  1  6  0  0  0
  9 15  1  1  0  0  0
  7 16  1  1  0  0  0
 11 17  1  1  0  0  0
  1 17  1  1  0  0  0
  3 18  1  1  0  0  0
  5 19  1  1  0  0  0
  6 20  1  1  0  0  0
  2 21  1  6  0  0  0
 16 22  1  0  0  0  0
 16 23  2  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 18 26  1  0  0  0  0
 24 27  2  0  0  0  0
 19 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 29 32  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 33 36  2  0  0  0  0
 20 33  1  0  0  0  0
M  STY  1   1 SRU
M  SCN  1   1 HT 
M  SAL   1 15   1   2   3   4   5   6   7   8   9  10  11  12  14  15  16
M  SAL   1 15  17  18  19  21  22  23  24  25  27  28  29  30  31  32  20
M  SAL   1  4  33  34  35  36
M  SDI   1  4   16.2989   -4.2073   16.2981   -5.0323
M  SDI   1  4   10.9222   -8.9336   10.9307   -8.1086
M  SBL   1  2  13  27
M  SMT   1 n
M  END
> <DATABASE_ID>
NP0136322

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@H]1O[C@H](COS(O)(=O)=O)[C@H](OS(O)(=O)=O)[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)[C@H]1NC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H23NO18S2/c1-3(16)15-5-10(31-14-8(19)6(17)7(18)11(32-14)12(20)21)9(33-35(26,27)28)4(30-13(5)22)2-29-34(23,24)25/h4-11,13-14,17-19,22H,2H2,1H3,(H,15,16)(H,20,21)(H,23,24,25)(H,26,27,28)/t4-,5-,6+,7+,8-,9+,10-,11+,13-,14-/m1/s1

> <INCHI_KEY>
YMRGBHXQASMOMH-MMPMEFKSSA-N

> <FORMULA>
(C14H21NO17S2)nH2O

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <ALOGPS_LOGP>
-2.09

> <ALOGPS_LOGS>
-1.63

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.30e+01 g/l

$$$$

HEADER    PROTEIN                                 06-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-APR-20         0                                  
HETATM    1  C     n     1      26.480 -11.685   0.000  0.00  0.00           C+0
HETATM    2  C     n     1      27.801 -10.922   0.000  0.00  0.00           C+0
HETATM    3  C     n     1      27.800  -9.382   0.000  0.00  0.00           C+0
HETATM    4  O     n     1      26.467  -8.613   0.000  0.00  0.00           O+0
HETATM    5  C     n     1      25.146  -9.376   0.000  0.00  0.00           C+0
HETATM    6  C     n     1      25.146 -10.916   0.000  0.00  0.00           C+0
HETATM    7  C     n     1      21.766 -14.380   0.000  0.00  0.00           C+0
HETATM    8  C     n     1      21.766 -15.920   0.000  0.00  0.00           C+0
HETATM    9  C     n     1      23.099 -16.690   0.000  0.00  0.00           C+0
HETATM   10  C     n     1      24.433 -15.920   0.000  0.00  0.00           C+0
HETATM   11  C     n     1      24.433 -14.380   0.000  0.00  0.00           C+0
HETATM   12  O     n     1      23.099 -13.610   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      18.439 -15.886   0.000  0.00  0.00           O+0
HETATM   14  O     n     1      25.787 -16.702   0.000  0.00  0.00           O+0
HETATM   15  O     n     1      23.099 -18.230   0.000  0.00  0.00           O+0
HETATM   16  C     n     1      20.432 -13.610   0.000  0.00  0.00           C+0
HETATM   17  O     n     1      26.481 -13.675   0.000  0.00  0.00           O+0
HETATM   18  O     n     1      29.116  -8.622   0.000  0.00  0.00           O+0
HETATM   19  C     n     1      23.818  -8.609   0.000  0.00  0.00           C+0
HETATM   20  O     n     1      23.819 -11.683   0.000  0.00  0.00           O+0
HETATM   21  N     n     1      29.110 -11.678   0.000  0.00  0.00           N+0
HETATM   22  O     n     1      19.117 -14.370   0.000  0.00  0.00           O+0
HETATM   23  O     n     1      20.432 -12.070   0.000  0.00  0.00           O+0
HETATM   24  C     n     1      29.110 -13.225   0.000  0.00  0.00           C+0
HETATM   25  C     n     1      30.422 -13.982   0.000  0.00  0.00           C+0
HETATM   26  H   UNK     0      32.293  -8.625   0.000  0.00  0.00           H+0
HETATM   27  O     n     1      27.755 -14.008   0.000  0.00  0.00           O+0
HETATM   28  O     n     1      23.818  -7.069   0.000  0.00  0.00           O+0
HETATM   29  S     n     1      22.484  -6.299   0.000  0.00  0.00           S+0
HETATM   30  O     n     1      21.150  -5.529   0.000  0.00  0.00           O+0
HETATM   31  O     n     1      23.254  -4.966   0.000  0.00  0.00           O+0
HETATM   32  O     n     1      21.714  -7.633   0.000  0.00  0.00           O+0
HETATM   33  S     n     1      22.485 -10.913   0.000  0.00  0.00           S+0
HETATM   34  O     n     1      21.151 -10.143   0.000  0.00  0.00           O+0
HETATM   35  O     n     1      23.255  -9.579   0.000  0.00  0.00           O+0
HETATM   36  O     n     1      21.715 -12.246   0.000  0.00  0.00           O+0
CONECT    1    2    6   17                                                  
CONECT    2    1    3   21                                                  
CONECT    3    2    4   18                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   19                                                  
CONECT    6    5    1   20                                                  
CONECT    7    8   12   16                                                  
CONECT    8    7    9   13                                                  
CONECT    9    8   10   15                                                  
CONECT   10    9   11   14                                                  
CONECT   11   10   12   17                                                  
CONECT   12   11    7                                                       
CONECT   13    8                                                            
CONECT   14   10                                                            
CONECT   15    9                                                            
CONECT   16    7   22   23                                                  
CONECT   17   11    1                                                       
CONECT   18    3   26                                                       
CONECT   19    5   28                                                       
CONECT   20    6   33                                                       
CONECT   21    2   24                                                       
CONECT   22   16                                                            
CONECT   23   16                                                            
CONECT   24   21   25   27                                                  
CONECT   25   24                                                            
CONECT   26   18                                                            
CONECT   27   24                                                            
CONECT   28   19   29                                                       
CONECT   29   28   30   31   32                                             
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   29                                                            
CONECT   33   34   35   36   20                                             
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   33                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   74    0
END

View in JSmol

Synonyms

Value	Source
(2S,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-{[(2R,3R,4R,5R,6R)-2-hydroxy-3-[(1-hydroxyethylidene)amino]-5-(sulfooxy)-6-[(sulfooxy)methyl]oxan-4-yl]oxy}oxane-2-carboxylate	Generator
(2S,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-{[(2R,3R,4R,5R,6R)-2-hydroxy-3-[(1-hydroxyethylidene)amino]-5-(sulphooxy)-6-[(sulphooxy)methyl]oxan-4-yl]oxy}oxane-2-carboxylate	Generator
(2S,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-{[(2R,3R,4R,5R,6R)-2-hydroxy-3-[(1-hydroxyethylidene)amino]-5-(sulphooxy)-6-[(sulphooxy)methyl]oxan-4-yl]oxy}oxane-2-carboxylic acid	Generator
Chondroitin 4,6-disulfate	HMDB
Chondroitin 4,6-disulphate	HMDB
Chondroitin 4,6-sulfate	HMDB
Chondroitin 4,6-sulphate	HMDB
Chondroitin E sulfate	HMDB
Chondroitin E sulphate	HMDB
Chondroitin sulfate E	HMDB
Chondroitin sulfate type E	HMDB
Chondroitin sulphate E	HMDB
Chondroitin sulphate type E	HMDB
Chondroitin-4,6-sulfate	HMDB
Chondroitin-4,6-sulphate	HMDB
Chondroitinsulfuric acid E	HMDB
Chondroitinsulfuric acid type E	HMDB
Chondroitinsulphuric acid E	HMDB
Chondroitinsulphuric acid type E	HMDB

Chemical Formula

(C₁₄H₂₁NO₁₇S₂)nH₂O

Average Mass

Not Available

Monoisotopic Mass

Not Available

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

[H]O[C@@H]1O[C@H](COS(O)(=O)=O)[C@H](OS(O)(=O)=O)[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)[C@H]1NC(C)=O

InChI Identifier

InChI=1S/C14H23NO18S2/c1-3(16)15-5-10(31-14-8(19)6(17)7(18)11(32-14)12(20)21)9(33-35(26,27)28)4(30-13(5)22)2-29-34(23,24)25/h4-11,13-14,17-19,22H,2H2,1H3,(H,15,16)(H,20,21)(H,23,24,25)(H,26,27,28)/t4-,5-,6+,7+,8-,9+,10-,11+,13-,14-/m1/s1

InChI Key

YMRGBHXQASMOMH-MMPMEFKSSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acylaminosugars. These are organic compounds containing a sugar linked to a chain through N-acyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Acylaminosugars

Alternative Parents

Substituents

Acylaminosugar
N-acyl-alpha-hexosamine
Disaccharide sulfate
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Disaccharide
Glycosyl compound
O-glycosyl compound
Beta-hydroxy acid
Sulfate-ester
Sulfuric acid monoester
Pyran
Sulfuric acid ester
Oxane
Alkyl sulfate
Hydroxy acid
Acetamide
Organic sulfuric acid or derivatives
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Hemiacetal
Organoheterocyclic compound
Polyol
Oxacycle
Carboxylic acid derivative
Carboxylic acid
Acetal
Monocarboxylic acid or derivatives
Alcohol
Carbonyl group
Organopnictogen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organonitrogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
logP	-2.1	ALOGPS
logS	-1.6	ALOGPS
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon

External Links

HMDB ID

HMDB0062462

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C20907

BioCyc ID

Chondroitin-Sulfate-E

BiGG ID

Not Available

Wikipedia Link

Chondroitin_sulfate

METLIN ID

Not Available

PubChem Compound

101803212

PDB ID

Not Available

ChEBI ID

52562

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Chondroitin 4,6-disulfate (NP0136322)

MOL for NP0136322 (Chondroitin 4,6-disulfate)

3D MOL for NP0136322 (Chondroitin 4,6-disulfate)

3D SDF for NP0136322 (Chondroitin 4,6-disulfate)

3D-SDF for NP0136322 (Chondroitin 4,6-disulfate)

PDB for NP0136322 (Chondroitin 4,6-disulfate)

3D PDB for NP0136322 (Chondroitin 4,6-disulfate)

SMILES for NP0136322 (Chondroitin 4,6-disulfate)

INCHI for NP0136322 (Chondroitin 4,6-disulfate)

Structure for NP0136322 (Chondroitin 4,6-disulfate)

3D Structure for NP0136322 (Chondroitin 4,6-disulfate)