Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-03-23 01:46:35 UTC

Update Date

2023-02-21 17:30:54 UTC

HMDB ID

HMDB0062462

Secondary Accession Numbers

HMDB62462

Metabolite Identification

Common Name

Chondroitin 4,6-disulfate

Description

Chondroitin 4,6-disulfate, also known as chondroitin sulfate E, is a derivative of chondroitin which has a sulfate moiety esterified to carbons 4 and 6 of the N-acetylgalactosamine (GalNAc) sugar. Chondroitin sulfate (CS) is a linear heteropolysaccharide consisting of repeating disaccharide units of glucuronic acid and galactosamine, which is commonly sulfated at C-4 and/or C-6 of galactosamine. Chondroitin sulfate is a glycosaminoglycan (GAG) covalently linked to proteins forming proteoglycans (PGs). GAGs are all anionic linear heteropolysaccharide chains of repeating disaccharide units. According to the monosaccharide types and the glycosidic bonds between them, GAGs are divided into (1) hyaluronan, (2) CS and dermatan sulfate (DS), (3) heparan sulfate and heparin, and (4) keratan sulfate. CS was isolated from cartilage in 1884, but the nature of its monosaccharides and structure was first described in 1925. On the basis of the structure of chondroitin sulfate, at least five enzyme activities could be predicted, including three transferases (EC 2.4.1.79, the initiating GalNAc transferase; EC 2.4.1.175, polymerizing GalNAc; and EC 2.4.1.17, GlcA transferase) and two sulfotransferases (EC 2.8.2.5, GalNAc 4-sulfotransferase and EC 2.8.2.17, GalNAc 6-sulfotransferase). Additional enzymes exist for the epimerization of GlcA, sulfation of the uronic acids, and other patterns of sulfation found in unusual species of chondroitin. Chondroitin sulfate assembly can occur on virtually all proteoglycans, depending on the cell in which the core protein is expressed. Chondroitin sulfates from different sources vary in the location of sulfate groups. Separation of the products reveals that many types of chondroitin sulfate exist in nature but many chains are hybrid structures containing more than one type of disaccharide. Animal cells also degrade chondroitin sulfate in lysosomes using a series of exoglycolytic activities (PMID: 8993162 ). Chondroiton sulfate is a polymer that can contain up to 100 individual sugars.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D 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

HMDB0062462
     RDKit          3D
Chondroitin 4,6-disulfate
 58 59  0  0  0  0  0  0  0  0999 V2000
    0.1030    4.4321   -2.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3827    2.9790   -2.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0571    2.2770   -3.1622 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9943    2.3618   -1.0534 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2411    0.9517   -1.0381 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7285    0.6783   -0.9763 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0354   -0.5661   -1.5425 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2687    0.7142    0.2770 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6630   -0.0576    1.2171 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6719   -0.9839    1.8322 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2572   -1.8292    0.8925 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3788   -2.8430    1.6225 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.5238   -4.0602    0.7210 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8120   -3.3191    2.9210 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8561   -2.0761    1.8281 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4155   -0.7539    0.7818 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5574   -1.9336    0.1527 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9964   -3.3070    0.7740 S   0  0  0  0  0  6  0  0  0  0  0  0
    0.0822   -3.1283    1.9801 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2697   -4.2187   -0.1652 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2906   -4.2173    1.3628 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5115    0.2428    0.0831 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6243   -0.3311   -0.4128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8120    0.1990    0.0620 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6330   -0.7258    0.6541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6969   -0.0556    1.2541 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4373   -1.0105    2.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0519   -2.2031    2.1894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5532   -0.5890    2.8296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6098    0.5597    0.2106 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8246    1.9014    0.4838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9694    0.4581   -1.1679 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0167   -0.8521   -1.6209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5117    0.8775   -1.0931 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5346    2.2796   -0.9383 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7845    4.9405   -2.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9198    4.6479   -2.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3055    4.9457   -1.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2456    2.9988   -0.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8711    0.5221   -1.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1943    1.4320   -1.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573   -0.6039   -2.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3635    0.6502    2.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2220   -1.6548    2.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4550   -0.4109    2.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9843   -1.4700    1.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8703   -0.9949    1.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9340   -4.9864    1.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1859    1.0530    0.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5153    1.0183    0.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2618    0.7193    1.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4544    0.2174    3.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5469   -0.0144    0.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7402    2.0666    0.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5368    1.1004   -1.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5632   -1.4085   -1.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0156    0.6561   -2.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5410    2.7248   -1.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  2  0
 12 15  1  0
  9 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  2  0
 18 21  1  0
 16 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  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
 22  5  1  0
 34 24  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  4 39  1  0
  5 40  1  6
  6 41  1  6
  7 42  1  0
  9 43  1  1
 10 44  1  0
 10 45  1  0
 15 46  1  0
 16 47  1  1
 21 48  1  0
 22 49  1  1
 24 50  1  1
 26 51  1  1
 29 52  1  0
 30 53  1  6
 31 54  1  0
 32 55  1  6
 33 56  1  0
 34 57  1  6
 35 58  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>
HMDB0062462

> <DATABASE_NAME>
hmdb

> <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

$$$$

HMDB0062462
     RDKit          3D
Chondroitin 4,6-disulfate
 58 59  0  0  0  0  0  0  0  0999 V2000
    0.1030    4.4321   -2.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3827    2.9790   -2.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0571    2.2770   -3.1622 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9943    2.3618   -1.0534 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2411    0.9517   -1.0381 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7285    0.6783   -0.9763 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0354   -0.5661   -1.5425 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2687    0.7142    0.2770 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6630   -0.0576    1.2171 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6719   -0.9839    1.8322 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2572   -1.8292    0.8925 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3788   -2.8430    1.6225 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.5238   -4.0602    0.7210 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8120   -3.3191    2.9210 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8561   -2.0761    1.8281 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4155   -0.7539    0.7818 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5574   -1.9336    0.1527 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9964   -3.3070    0.7740 S   0  0  0  0  0  6  0  0  0  0  0  0
    0.0822   -3.1283    1.9801 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2697   -4.2187   -0.1652 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2906   -4.2173    1.3628 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5115    0.2428    0.0831 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6243   -0.3311   -0.4128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8120    0.1990    0.0620 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6330   -0.7258    0.6541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6969   -0.0556    1.2541 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4373   -1.0105    2.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0519   -2.2031    2.1894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5532   -0.5890    2.8296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6098    0.5597    0.2106 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8246    1.9014    0.4838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9694    0.4581   -1.1679 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0167   -0.8521   -1.6209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5117    0.8775   -1.0931 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5346    2.2796   -0.9383 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7845    4.9405   -2.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9198    4.6479   -2.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3055    4.9457   -1.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2456    2.9988   -0.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8711    0.5221   -1.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1943    1.4320   -1.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573   -0.6039   -2.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3635    0.6502    2.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2220   -1.6548    2.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4550   -0.4109    2.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9843   -1.4700    1.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8703   -0.9949    1.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9340   -4.9864    1.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1859    1.0530    0.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5153    1.0183    0.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2618    0.7193    1.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4544    0.2174    3.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5469   -0.0144    0.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7402    2.0666    0.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5368    1.1004   -1.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5632   -1.4085   -1.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0156    0.6561   -2.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5410    2.7248   -1.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  2  0
 12 15  1  0
  9 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  2  0
 18 21  1  0
 16 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  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
 22  5  1  0
 34 24  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  4 39  1  0
  5 40  1  6
  6 41  1  6
  7 42  1  0
  9 43  1  1
 10 44  1  0
 10 45  1  0
 15 46  1  0
 16 47  1  1
 21 48  1  0
 22 49  1  1
 24 50  1  1
 26 51  1  1
 29 52  1  0
 30 53  1  6
 31 54  1  0
 32 55  1  6
 33 56  1  0
 34 57  1  6
 35 58  1  0
M  END

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

COMPND    HMDB0062462
HETATM    1  C1  UNL     1       0.103   4.432  -2.249  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.383   2.979  -2.176  1.00  0.00           C  
HETATM    3  O1  UNL     1       0.057   2.277  -3.162  1.00  0.00           O  
HETATM    4  N1  UNL     1       0.994   2.362  -1.053  1.00  0.00           N  
HETATM    5  C3  UNL     1       1.241   0.952  -1.038  1.00  0.00           C  
HETATM    6  C4  UNL     1       2.729   0.678  -0.976  1.00  0.00           C  
HETATM    7  O2  UNL     1       3.035  -0.566  -1.543  1.00  0.00           O  
HETATM    8  O3  UNL     1       3.269   0.714   0.277  1.00  0.00           O  
HETATM    9  C5  UNL     1       2.663  -0.058   1.217  1.00  0.00           C  
HETATM   10  C6  UNL     1       3.672  -0.984   1.832  1.00  0.00           C  
HETATM   11  O4  UNL     1       4.257  -1.829   0.892  1.00  0.00           O  
HETATM   12  S1  UNL     1       5.379  -2.843   1.623  1.00  0.00           S  
HETATM   13  O5  UNL     1       5.524  -4.060   0.721  1.00  0.00           O  
HETATM   14  O6  UNL     1       4.812  -3.319   2.921  1.00  0.00           O  
HETATM   15  O7  UNL     1       6.856  -2.076   1.828  1.00  0.00           O  
HETATM   16  C7  UNL     1       1.415  -0.754   0.782  1.00  0.00           C  
HETATM   17  O8  UNL     1       1.557  -1.934   0.153  1.00  0.00           O  
HETATM   18  S2  UNL     1       0.996  -3.307   0.774  1.00  0.00           S  
HETATM   19  O9  UNL     1       0.082  -3.128   1.980  1.00  0.00           O  
HETATM   20  O10 UNL     1       0.270  -4.219  -0.165  1.00  0.00           O  
HETATM   21  O11 UNL     1       2.291  -4.217   1.363  1.00  0.00           O  
HETATM   22  C8  UNL     1       0.512   0.243   0.083  1.00  0.00           C  
HETATM   23  O12 UNL     1      -0.624  -0.331  -0.413  1.00  0.00           O  
HETATM   24  C9  UNL     1      -1.812   0.199   0.062  1.00  0.00           C  
HETATM   25  O13 UNL     1      -2.633  -0.726   0.654  1.00  0.00           O  
HETATM   26  C10 UNL     1      -3.697  -0.056   1.254  1.00  0.00           C  
HETATM   27  C11 UNL     1      -4.437  -1.010   2.113  1.00  0.00           C  
HETATM   28  O14 UNL     1      -4.052  -2.203   2.189  1.00  0.00           O  
HETATM   29  O15 UNL     1      -5.553  -0.589   2.830  1.00  0.00           O  
HETATM   30  C12 UNL     1      -4.610   0.560   0.211  1.00  0.00           C  
HETATM   31  O16 UNL     1      -4.825   1.901   0.484  1.00  0.00           O  
HETATM   32  C13 UNL     1      -3.969   0.458  -1.168  1.00  0.00           C  
HETATM   33  O17 UNL     1      -4.017  -0.852  -1.621  1.00  0.00           O  
HETATM   34  C14 UNL     1      -2.512   0.877  -1.093  1.00  0.00           C  
HETATM   35  O18 UNL     1      -2.535   2.280  -0.938  1.00  0.00           O  
HETATM   36  H1  UNL     1       0.785   4.941  -2.989  1.00  0.00           H  
HETATM   37  H2  UNL     1      -0.920   4.648  -2.588  1.00  0.00           H  
HETATM   38  H3  UNL     1       0.305   4.946  -1.284  1.00  0.00           H  
HETATM   39  H4  UNL     1       1.246   2.999  -0.256  1.00  0.00           H  
HETATM   40  H5  UNL     1       0.871   0.522  -1.994  1.00  0.00           H  
HETATM   41  H6  UNL     1       3.194   1.432  -1.666  1.00  0.00           H  
HETATM   42  H7  UNL     1       2.857  -0.604  -2.496  1.00  0.00           H  
HETATM   43  H8  UNL     1       2.364   0.650   2.050  1.00  0.00           H  
HETATM   44  H9  UNL     1       3.222  -1.655   2.616  1.00  0.00           H  
HETATM   45  H10 UNL     1       4.455  -0.411   2.357  1.00  0.00           H  
HETATM   46  H11 UNL     1       6.984  -1.470   1.044  1.00  0.00           H  
HETATM   47  H12 UNL     1       0.870  -0.995   1.747  1.00  0.00           H  
HETATM   48  H13 UNL     1       1.934  -4.986   1.867  1.00  0.00           H  
HETATM   49  H14 UNL     1       0.186   1.053   0.792  1.00  0.00           H  
HETATM   50  H15 UNL     1      -1.515   1.018   0.778  1.00  0.00           H  
HETATM   51  H16 UNL     1      -3.262   0.719   1.914  1.00  0.00           H  
HETATM   52  H17 UNL     1      -5.454   0.217   3.447  1.00  0.00           H  
HETATM   53  H18 UNL     1      -5.547  -0.014   0.177  1.00  0.00           H  
HETATM   54  H19 UNL     1      -5.740   2.067   0.767  1.00  0.00           H  
HETATM   55  H20 UNL     1      -4.537   1.100  -1.843  1.00  0.00           H  
HETATM   56  H21 UNL     1      -4.563  -1.409  -1.004  1.00  0.00           H  
HETATM   57  H22 UNL     1      -2.016   0.656  -2.048  1.00  0.00           H  
HETATM   58  H23 UNL     1      -2.541   2.725  -1.830  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3    3    4
CONECT    4    5   39
CONECT    5    6   22   40
CONECT    6    7    8   41
CONECT    7   42
CONECT    8    9
CONECT    9   10   16   43
CONECT   10   11   44   45
CONECT   11   12
CONECT   12   13   13   14   14
CONECT   12   15
CONECT   15   46
CONECT   16   17   22   47
CONECT   17   18
CONECT   18   19   19   20   20
CONECT   18   21
CONECT   21   48
CONECT   22   23   49
CONECT   23   24
CONECT   24   25   34   50
CONECT   25   26
CONECT   26   27   30   51
CONECT   27   28   28   29
CONECT   29   52
CONECT   30   31   32   53
CONECT   31   54
CONECT   32   33   34   55
CONECT   33   56
CONECT   34   35   57
CONECT   35   58
END

HMDB0062462
     RDKit          3D
Chondroitin 4,6-disulfate
 58 59  0  0  0  0  0  0  0  0999 V2000
    0.1030    4.4321   -2.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3827    2.9790   -2.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0571    2.2770   -3.1622 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9943    2.3618   -1.0534 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2411    0.9517   -1.0381 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7285    0.6783   -0.9763 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0354   -0.5661   -1.5425 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2687    0.7142    0.2770 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6630   -0.0576    1.2171 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6719   -0.9839    1.8322 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2572   -1.8292    0.8925 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3788   -2.8430    1.6225 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.5238   -4.0602    0.7210 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8120   -3.3191    2.9210 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8561   -2.0761    1.8281 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4155   -0.7539    0.7818 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5574   -1.9336    0.1527 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9964   -3.3070    0.7740 S   0  0  0  0  0  6  0  0  0  0  0  0
    0.0822   -3.1283    1.9801 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2697   -4.2187   -0.1652 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2906   -4.2173    1.3628 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5115    0.2428    0.0831 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6243   -0.3311   -0.4128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8120    0.1990    0.0620 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6330   -0.7258    0.6541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6969   -0.0556    1.2541 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4373   -1.0105    2.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0519   -2.2031    2.1894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5532   -0.5890    2.8296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6098    0.5597    0.2106 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8246    1.9014    0.4838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9694    0.4581   -1.1679 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0167   -0.8521   -1.6209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5117    0.8775   -1.0931 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5346    2.2796   -0.9383 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7845    4.9405   -2.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9198    4.6479   -2.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3055    4.9457   -1.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2456    2.9988   -0.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8711    0.5221   -1.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1943    1.4320   -1.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573   -0.6039   -2.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3635    0.6502    2.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2220   -1.6548    2.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4550   -0.4109    2.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9843   -1.4700    1.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8703   -0.9949    1.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9340   -4.9864    1.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1859    1.0530    0.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5153    1.0183    0.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2618    0.7193    1.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4544    0.2174    3.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5469   -0.0144    0.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7402    2.0666    0.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5368    1.1004   -1.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5632   -1.4085   -1.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0156    0.6561   -2.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5410    2.7248   -1.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  2  0
 12 15  1  0
  9 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  2  0
 18 21  1  0
 16 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  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
 22  5  1  0
 34 24  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  4 39  1  0
  5 40  1  6
  6 41  1  6
  7 42  1  0
  9 43  1  1
 10 44  1  0
 10 45  1  0
 15 46  1  0
 16 47  1  1
 21 48  1  0
 22 49  1  1
 24 50  1  1
 26 51  1  1
 29 52  1  0
 30 53  1  6
 31 54  1  0
 32 55  1  6
 33 56  1  0
 34 57  1  6
 35 58  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Chondroitin 4,6-disulfuric acid	Generator
Chondroitin 4,6-disulphate	Generator
Chondroitin 4,6-disulphuric acid	Generator
(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	HMDB
(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	HMDB
(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	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
Chondroitin 4,6-disulfate	HMDB

Chemical Formula

(C₁₄H₂₁NO₁₇S₂)nH₂O

Average Molecular Weight

Not Available

Monoisotopic Molecular Weight

Not Available

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

11115-73-4

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

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

Ontology

Not Available

Endogenous (HMDB: HMDB0062462)

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

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	0.83 g/l	ALOGPS
LogP	2.63	ALOGPS

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	204.72	30932474
DeepCCS	[M-H]-	202.895	30932474
DeepCCS	[M-2H]-	236.644	30932474
DeepCCS	[M+Na]+	210.418	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 √ó 2.1 mm; 1.7 Œºmparticle diameter). Predicted by Afia on May 17, 2022.	2.45 minutes	32390414
Predicted by Siyang on May 30, 2022	12.6287 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	9.25 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1061.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	246.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	35.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	177.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	88.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	298.1 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	324.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	849.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	669.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	95.8 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	1272.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	252.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	314.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	585.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	348.9 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	531.6 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 - Chondroitin 4,6-disulfate 10V, Negative-QTOF	splash10-0a4i-0100090000-9e6691c30df57f7f7e98	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chondroitin 4,6-disulfate 20V, Negative-QTOF	splash10-0lxt-6701790000-45eb31fcdc09ec18dfd4	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chondroitin 4,6-disulfate 40V, Negative-QTOF	splash10-000j-9306000000-907157ca3e5ef5a9703b	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chondroitin 4,6-disulfate 10V, Positive-QTOF	splash10-0a4i-0001090000-582605201fbeb706b514	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chondroitin 4,6-disulfate 20V, Positive-QTOF	splash10-0lzc-3449770000-f8af54efbd658d36dde2	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chondroitin 4,6-disulfate 40V, Positive-QTOF	splash10-001i-9885320000-e6a613ba1aca81921d3e	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

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

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX 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

FDB111739

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

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

Winchester BG: Lysosomal metabolism of glycoconjugates. Subcell Biochem. 1996;27:191-238. doi: 10.1007/978-1-4615-5833-0_7. [PubMed:8993162 ]

Showing metabocard for Chondroitin 4,6-disulfate (HMDB0062462)

MOL for HMDB0062462 (Chondroitin 4,6-disulfate)

3D MOL for HMDB0062462 (Chondroitin 4,6-disulfate)

3D SDF for HMDB0062462 (Chondroitin 4,6-disulfate)

3D-SDF for HMDB0062462 (Chondroitin 4,6-disulfate)

PDB for HMDB0062462 (Chondroitin 4,6-disulfate)

3D PDB for HMDB0062462 (Chondroitin 4,6-disulfate)

SMILES for HMDB0062462 (Chondroitin 4,6-disulfate)

INCHI for HMDB0062462 (Chondroitin 4,6-disulfate)

Structure for HMDB0062462 (Chondroitin 4,6-disulfate)

3D Structure for HMDB0062462 (Chondroitin 4,6-disulfate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

MS/MS Spectra

NMR Spectra

IR Spectra