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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (10) Show 10 proteins XML

Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2021-09-14 15:44:39 UTC

HMDB ID

HMDB0000580

Secondary Accession Numbers

HMDB0000591
HMDB00580
HMDB00591

Metabolite Identification

Common Name

Chondroitin sulfate

Description

Chondroitin sulfate (CS) (CAS: 9007-28-7) 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 ). Chondroitin 4-sulfate, also known as chondroitin sulfate A, is a derivative of chondroitin which has a sulfate moiety esterified to carbon 4 of the N-acetylgalactosamine (GalNAc) sugar. Chondroitin 6-sulfate, also known as chondroitin sulfate C, is a derivative of chondroitin which has a sulfate moiety esterified to carbon 6 of the N-acetylgalactosamine (GalNAc) sugar. Chondroitin 2,6-sulfate, also known as chondroitin sulfate D, is a derivative of chondroitin which has a sulfate moiety esterified to both carbon 2 of the glucuronic acid and carbon 6 of the N-acetylgalactosamine (GalNAc) sugar. Chondroitin 4,6-sulfate, 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 B" is an old name for dermatan sulfate, but it is no longer classified as a true chondroitin sulfate. 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


  Mrv1652303062020112D          

 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
   14.6397   -9.7727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6397   -8.9477    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.6398   -8.1227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4648   -8.9477    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  2  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 34 14  1  0  0  0  0
M  STY  1   1 SRU
M  SCN  1   1 HT 
M  SAL   1 15   8   9  15  10  14  34  36  35  33  11  17   1   6  20   5
M  SAL   1 15  19  28  29  32  31  30   4   3   2  21  24  27  25  12   7
M  SAL   1  4  16  23  22  18
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

HMDB0000580
     RDKit          3D
Chondroitin sulfate
 58 59  0  0  0  0  0  0  0  0999 V2000
    3.1645    4.6817   -0.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1529    3.7007   -0.8628 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2050    4.1179   -1.5702 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2280    2.3361   -0.5315 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2386    1.3586   -0.9778 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8676    0.2267   -1.7602 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3315    0.1280   -3.0582 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329   -1.0016   -1.1113 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4439   -0.8385    0.0971 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8645   -2.1548    0.6751 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6939   -2.7591   -0.2992 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2581   -4.2392    0.1779 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.3545   -4.8835    1.1603 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3657   -5.1016   -1.0692 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8395   -4.1353    0.7917 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6442    0.0266    1.0184 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0832   -0.7186    2.0555 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5833    0.8013    0.2634 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3887   -0.1178   -0.1111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6384    0.1587    0.3842 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8998   -0.8590    1.3421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9449   -0.3587    2.1170 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0656   -1.1406    3.3749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9664   -0.8158    4.1934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2216   -2.1848    3.6364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2008   -0.4865    1.3072 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0170    0.6111    1.6336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9695   -0.6106   -0.1627 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0528   -1.9612   -0.5072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7015    0.0456   -0.6487 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9748    1.1776   -1.3769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7548    1.1543   -2.9769 S   0  0  0  0  0  6  0  0  0  0  0  0
   -2.3360   -0.2001   -3.5327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6201    2.0825   -3.3263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0661    1.6487   -3.8957 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7863    5.2119    0.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4286    5.3950   -1.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1242    4.1967   -0.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0228    2.0142    0.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4760    1.9003   -1.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9697    0.3847   -1.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3729    0.9806   -3.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4029   -0.3309   -0.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4737   -1.9625    1.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0242   -2.8633    0.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1330   -3.1965    0.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2899    0.7952    1.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7275   -1.5699    1.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1734    1.6089    0.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6320    1.0830    0.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7764    0.7238    2.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7908   -2.3343    4.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7467   -1.3803    1.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9400    0.3545    1.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8142   -0.1190   -0.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1535   -2.3743   -0.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2909   -0.6794   -1.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4936    2.4726   -3.5477 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
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 22 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  2  0
 32 35  1  0
 18  5  1  0
 30 20  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  6
 10 44  1  0
 10 45  1  0
 15 46  1  0
 16 47  1  1
 17 48  1  0
 18 49  1  1
 20 50  1  1
 22 51  1  1
 25 52  1  0
 26 53  1  1
 27 54  1  0
 28 55  1  6
 29 56  1  0
 30 57  1  6
 35 58  1  0
M  END


  Mrv1652303062020112D          

 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
   14.6397   -9.7727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6397   -8.9477    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.6398   -8.1227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4648   -8.9477    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  2  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 34 14  1  0  0  0  0
M  STY  1   1 SRU
M  SCN  1   1 HT 
M  SAL   1 15   8   9  15  10  14  34  36  35  33  11  17   1   6  20   5
M  SAL   1 15  19  28  29  32  31  30   4   3   2  21  24  27  25  12   7
M  SAL   1  4  16  23  22  18
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>
HMDB0000580

> <DATABASE_NAME>
hmdb

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

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

> <FORMULA>
(C14H21NO17S2)nH2O

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <ALOGPS_LOGP>
-2.05

> <ALOGPS_LOGS>
-1.64

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.29e+01 g/l

$$$$

HMDB0000580
     RDKit          3D
Chondroitin sulfate
 58 59  0  0  0  0  0  0  0  0999 V2000
    3.1645    4.6817   -0.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1529    3.7007   -0.8628 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2050    4.1179   -1.5702 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2280    2.3361   -0.5315 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2386    1.3586   -0.9778 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8676    0.2267   -1.7602 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3315    0.1280   -3.0582 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329   -1.0016   -1.1113 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4439   -0.8385    0.0971 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8645   -2.1548    0.6751 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6939   -2.7591   -0.2992 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2581   -4.2392    0.1779 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.3545   -4.8835    1.1603 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3657   -5.1016   -1.0692 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8395   -4.1353    0.7917 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6442    0.0266    1.0184 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0832   -0.7186    2.0555 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5833    0.8013    0.2634 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3887   -0.1178   -0.1111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6384    0.1587    0.3842 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8998   -0.8590    1.3421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9449   -0.3587    2.1170 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0656   -1.1406    3.3749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9664   -0.8158    4.1934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2216   -2.1848    3.6364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2008   -0.4865    1.3072 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0170    0.6111    1.6336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9695   -0.6106   -0.1627 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0528   -1.9612   -0.5072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7015    0.0456   -0.6487 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9748    1.1776   -1.3769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7548    1.1543   -2.9769 S   0  0  0  0  0  6  0  0  0  0  0  0
   -2.3360   -0.2001   -3.5327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6201    2.0825   -3.3263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0661    1.6487   -3.8957 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7863    5.2119    0.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4286    5.3950   -1.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1242    4.1967   -0.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0228    2.0142    0.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4760    1.9003   -1.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9697    0.3847   -1.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3729    0.9806   -3.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4029   -0.3309   -0.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4737   -1.9625    1.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0242   -2.8633    0.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1330   -3.1965    0.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2899    0.7952    1.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7275   -1.5699    1.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1734    1.6089    0.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6320    1.0830    0.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7764    0.7238    2.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7908   -2.3343    4.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7467   -1.3803    1.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9400    0.3545    1.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8142   -0.1190   -0.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1535   -2.3743   -0.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2909   -0.6794   -1.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4936    2.4726   -3.5477 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
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 22 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  2  0
 32 35  1  0
 18  5  1  0
 30 20  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  6
 10 44  1  0
 10 45  1  0
 15 46  1  0
 16 47  1  1
 17 48  1  0
 18 49  1  1
 20 50  1  1
 22 51  1  1
 25 52  1  0
 26 53  1  1
 27 54  1  0
 28 55  1  6
 29 56  1  0
 30 57  1  6
 35 58  1  0
M  END

HEADER    PROTEIN                                 06-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAR-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  O     n     1      27.327 -18.242   0.000  0.00  0.00           O+0
HETATM   34  S     n     1      27.327 -16.702   0.000  0.00  0.00           S+0
HETATM   35  O     n     1      27.328 -15.162   0.000  0.00  0.00           O+0
HETATM   36  O     n     1      28.868 -16.702   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   34                                                       
CONECT   15    9                                                            
CONECT   16    7   22   23                                                  
CONECT   17   11    1                                                       
CONECT   18    3   26                                                       
CONECT   19    5   28                                                       
CONECT   20    6                                                            
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                                                            
CONECT   34   33   35   36   14                                             
CONECT   35   34                                                            
CONECT   36   34                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   74    0
END

COMPND    HMDB0000580
HETATM    1  C1  UNL     1       3.165   4.682  -0.403  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.153   3.701  -0.863  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.205   4.118  -1.570  1.00  0.00           O  
HETATM    4  N1  UNL     1       2.228   2.336  -0.532  1.00  0.00           N  
HETATM    5  C3  UNL     1       1.239   1.359  -0.978  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.868   0.227  -1.760  1.00  0.00           C  
HETATM    7  O2  UNL     1       1.331   0.128  -3.058  1.00  0.00           O  
HETATM    8  O3  UNL     1       1.733  -1.002  -1.111  1.00  0.00           O  
HETATM    9  C5  UNL     1       2.444  -0.838   0.097  1.00  0.00           C  
HETATM   10  C6  UNL     1       2.865  -2.155   0.675  1.00  0.00           C  
HETATM   11  O4  UNL     1       3.694  -2.759  -0.299  1.00  0.00           O  
HETATM   12  S1  UNL     1       4.258  -4.239   0.178  1.00  0.00           S  
HETATM   13  O5  UNL     1       3.355  -4.884   1.160  1.00  0.00           O  
HETATM   14  O6  UNL     1       4.366  -5.102  -1.069  1.00  0.00           O  
HETATM   15  O7  UNL     1       5.839  -4.135   0.792  1.00  0.00           O  
HETATM   16  C7  UNL     1       1.644   0.027   1.018  1.00  0.00           C  
HETATM   17  O8  UNL     1       1.083  -0.719   2.056  1.00  0.00           O  
HETATM   18  C8  UNL     1       0.583   0.801   0.263  1.00  0.00           C  
HETATM   19  O9  UNL     1      -0.389  -0.118  -0.111  1.00  0.00           O  
HETATM   20  C9  UNL     1      -1.638   0.159   0.384  1.00  0.00           C  
HETATM   21  O10 UNL     1      -1.900  -0.859   1.342  1.00  0.00           O  
HETATM   22  C10 UNL     1      -2.945  -0.359   2.117  1.00  0.00           C  
HETATM   23  C11 UNL     1      -3.066  -1.141   3.375  1.00  0.00           C  
HETATM   24  O11 UNL     1      -3.966  -0.816   4.193  1.00  0.00           O  
HETATM   25  O12 UNL     1      -2.222  -2.185   3.636  1.00  0.00           O  
HETATM   26  C12 UNL     1      -4.201  -0.487   1.307  1.00  0.00           C  
HETATM   27  O13 UNL     1      -5.017   0.611   1.634  1.00  0.00           O  
HETATM   28  C13 UNL     1      -3.969  -0.611  -0.163  1.00  0.00           C  
HETATM   29  O14 UNL     1      -4.053  -1.961  -0.507  1.00  0.00           O  
HETATM   30  C14 UNL     1      -2.701   0.046  -0.649  1.00  0.00           C  
HETATM   31  O15 UNL     1      -2.975   1.178  -1.377  1.00  0.00           O  
HETATM   32  S2  UNL     1      -2.755   1.154  -2.977  1.00  0.00           S  
HETATM   33  O16 UNL     1      -2.336  -0.200  -3.533  1.00  0.00           O  
HETATM   34  O17 UNL     1      -1.620   2.083  -3.326  1.00  0.00           O  
HETATM   35  O18 UNL     1      -4.066   1.649  -3.896  1.00  0.00           O  
HETATM   36  H1  UNL     1       2.786   5.212   0.497  1.00  0.00           H  
HETATM   37  H2  UNL     1       3.429   5.395  -1.221  1.00  0.00           H  
HETATM   38  H3  UNL     1       4.124   4.197  -0.104  1.00  0.00           H  
HETATM   39  H4  UNL     1       3.023   2.014   0.056  1.00  0.00           H  
HETATM   40  H5  UNL     1       0.476   1.900  -1.574  1.00  0.00           H  
HETATM   41  H6  UNL     1       2.970   0.385  -1.885  1.00  0.00           H  
HETATM   42  H7  UNL     1       1.373   0.981  -3.533  1.00  0.00           H  
HETATM   43  H8  UNL     1       3.403  -0.331  -0.223  1.00  0.00           H  
HETATM   44  H9  UNL     1       3.474  -1.963   1.561  1.00  0.00           H  
HETATM   45  H10 UNL     1       2.024  -2.863   0.832  1.00  0.00           H  
HETATM   46  H11 UNL     1       6.133  -3.197   0.759  1.00  0.00           H  
HETATM   47  H12 UNL     1       2.290   0.795   1.514  1.00  0.00           H  
HETATM   48  H13 UNL     1       0.727  -1.570   1.722  1.00  0.00           H  
HETATM   49  H14 UNL     1       0.173   1.609   0.904  1.00  0.00           H  
HETATM   50  H15 UNL     1      -1.632   1.083   0.984  1.00  0.00           H  
HETATM   51  H16 UNL     1      -2.776   0.724   2.381  1.00  0.00           H  
HETATM   52  H17 UNL     1      -1.791  -2.334   4.535  1.00  0.00           H  
HETATM   53  H18 UNL     1      -4.747  -1.380   1.677  1.00  0.00           H  
HETATM   54  H19 UNL     1      -5.940   0.355   1.324  1.00  0.00           H  
HETATM   55  H20 UNL     1      -4.814  -0.119  -0.687  1.00  0.00           H  
HETATM   56  H21 UNL     1      -3.153  -2.374  -0.604  1.00  0.00           H  
HETATM   57  H22 UNL     1      -2.291  -0.679  -1.413  1.00  0.00           H  
HETATM   58  H23 UNL     1      -4.494   2.473  -3.548  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3    3    4
CONECT    4    5   39
CONECT    5    6   18   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   18   47
CONECT   17   48
CONECT   18   19   49
CONECT   19   20
CONECT   20   21   30   50
CONECT   21   22
CONECT   22   23   26   51
CONECT   23   24   24   25
CONECT   25   52
CONECT   26   27   28   53
CONECT   27   54
CONECT   28   29   30   55
CONECT   29   56
CONECT   30   31   57
CONECT   31   32
CONECT   32   33   33   34   34
CONECT   32   35
CONECT   35   58
END

HMDB0000580
     RDKit          3D
Chondroitin sulfate
 58 59  0  0  0  0  0  0  0  0999 V2000
    3.1645    4.6817   -0.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1529    3.7007   -0.8628 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2050    4.1179   -1.5702 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2280    2.3361   -0.5315 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2386    1.3586   -0.9778 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8676    0.2267   -1.7602 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3315    0.1280   -3.0582 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329   -1.0016   -1.1113 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4439   -0.8385    0.0971 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8645   -2.1548    0.6751 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6939   -2.7591   -0.2992 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2581   -4.2392    0.1779 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.3545   -4.8835    1.1603 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3657   -5.1016   -1.0692 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8395   -4.1353    0.7917 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6442    0.0266    1.0184 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0832   -0.7186    2.0555 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5833    0.8013    0.2634 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3887   -0.1178   -0.1111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6384    0.1587    0.3842 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8998   -0.8590    1.3421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9449   -0.3587    2.1170 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0656   -1.1406    3.3749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9664   -0.8158    4.1934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2216   -2.1848    3.6364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2008   -0.4865    1.3072 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0170    0.6111    1.6336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9695   -0.6106   -0.1627 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0528   -1.9612   -0.5072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7015    0.0456   -0.6487 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9748    1.1776   -1.3769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7548    1.1543   -2.9769 S   0  0  0  0  0  6  0  0  0  0  0  0
   -2.3360   -0.2001   -3.5327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6201    2.0825   -3.3263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0661    1.6487   -3.8957 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7863    5.2119    0.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4286    5.3950   -1.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1242    4.1967   -0.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0228    2.0142    0.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4760    1.9003   -1.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9697    0.3847   -1.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3729    0.9806   -3.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4029   -0.3309   -0.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4737   -1.9625    1.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0242   -2.8633    0.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1330   -3.1965    0.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2899    0.7952    1.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7275   -1.5699    1.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1734    1.6089    0.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6320    1.0830    0.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7764    0.7238    2.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7908   -2.3343    4.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7467   -1.3803    1.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9400    0.3545    1.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8142   -0.1190   -0.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1535   -2.3743   -0.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2909   -0.6794   -1.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4936    2.4726   -3.5477 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
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 22 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  2  0
 32 35  1  0
 18  5  1  0
 30 20  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  6
 10 44  1  0
 10 45  1  0
 15 46  1  0
 16 47  1  1
 17 48  1  0
 18 49  1  1
 20 50  1  1
 22 51  1  1
 25 52  1  0
 26 53  1  1
 27 54  1  0
 28 55  1  6
 29 56  1  0
 30 57  1  6
 35 58  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

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

50814-15-8

SMILES

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

InChI Identifier

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

XYOCZKDXLKPGBW-WUDOWALASA-N

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as n-acyl-alpha-hexosamines. These are carbohydrate derivatives containing a hexose moiety in which the oxygen atom is replaced by an n-acyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

N-acyl-alpha-hexosamines

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Blood (HMDB: HMDB0000580)

Cell

Fibroblast

Fibroblast (HMDB: HMDB0000580)

Hematocyte

Platelet (HMDB: HMDB0000580)

Cellular element

Platelet (HMDB: HMDB0000580)

Tissue substructure

Placenta (HMDB: HMDB0000580)
Cartilage (HMDB: HMDB0000580)

Tissue

Nervous tissue

Nervous tissue (HMDB: HMDB0000580)

Connective tissue

Cartilage (HMDB: HMDB0000580)

Epithelium

Epidermis (HMDB: HMDB0000580)

Organ

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 15936308)

Cellular substructure

Cytoplasm (HMDB: HMDB0000580)

Source

Endogenous

Endogenous (HMDB: HMDB0000580)

Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
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)

Equine

Horse (FooDB: FOOD00378)

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)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

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
Water Solubility	57.1 g/L	ALOGPS
logP	-2	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]+	210.204	30932474
DeepCCS	[M-H]-	208.379	30932474
DeepCCS	[M-2H]-	242.224	30932474
DeepCCS	[M+Na]+	215.996	30932474

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 sulfate 10V, Negative-QTOF	splash10-0a4i-0000090000-2ae1fc3b2e7c73b05746	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chondroitin sulfate 20V, Negative-QTOF	splash10-0002-9000320000-b5e4d9bc4c99c4509c28	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chondroitin sulfate 40V, Negative-QTOF	splash10-0002-9010000000-75af886cc63c16b3a263	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chondroitin sulfate 10V, Positive-QTOF	splash10-0a4l-0000290000-2bc6c1deefdc9ecaf0a7	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chondroitin sulfate 20V, Positive-QTOF	splash10-03dl-0010900000-7547791c3925a6416441	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chondroitin sulfate 40V, Positive-QTOF	splash10-001i-9401100000-2769d7c8ee541eb7233c	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)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Blood

Tissue Locations

Bladder
Cartilage
Epidermis
Fibroblasts
Kidney
Neuron
Placenta
Platelet
Prostate
Spleen
Testis

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected and Quantified	9.58 +/- 2.71 uM	Adult (>18 years old)	Both	Normal	15936308	details

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

FDB022127

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C00607

BioCyc ID

Chondroitin-Sulfate-D

BiGG ID

Not Available

Wikipedia Link

Chondroitin_sulfate

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

37397

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Zhang, Wanshan; Yang, Huaying; Zhang, Zhiwu; Qu, Wei; Zhu, Yuehua; Liu, Lanhua; Zeng, Ying; Wan, Cai; Li, Jugen. Extracting chondroitin sulfate from cartilage. Faming Zhuanli Shenqing Gongkai Shuomingshu (2007), 6pp.

Material Safety Data Sheet (MSDS)

Download (PDF)

General References

Baici A, Horler D, Moser B, Hofer HO, Fehr K, Wagenhauser FJ: Analysis of glycosaminoglycans in human serum after oral administration of chondroitin sulfate. Rheumatol Int. 1992;12(3):81-8. [PubMed:1411092 ]
Koprivica V, Cho KS, Park JB, Yiu G, Atwal J, Gore B, Kim JA, Lin E, Tessier-Lavigne M, Chen DF, He Z: EGFR activation mediates inhibition of axon regeneration by myelin and chondroitin sulfate proteoglycans. Science. 2005 Oct 7;310(5745):106-10. [PubMed:16210539 ]
Calabro A, Hascall VC, Midura RJ: Adaptation of FACE methodology for microanalysis of total hyaluronan and chondroitin sulfate composition from cartilage. Glycobiology. 2000 Mar;10(3):283-93. [PubMed:10704527 ]
Lee GJ, Tieckelmann H: The application of high-performance liquid chromatography in enzymatic assays of chondroitin sulfate isomers in normal human urine. J Chromatogr. 1981 Jan 2;222(1):23-31. [PubMed:6783674 ]
Michelacci YM, Boim MA, Bergamaschi CT, Rovigatti RM, Schor N: Possible role for chondroitin sulfate in urolithiasis: in vivo studies in an experimental model. Clin Chim Acta. 1992 Jun 15;208(1-2):1-8. [PubMed:1638745 ]
Alves CS, Mourao PA: Interaction of high molecular weight chondroitin sulfate from human aorta with plasma low density lipoproteins. Atherosclerosis. 1988 Oct;73(2-3):113-24. [PubMed:3142491 ]
du Souich P, Verges J: Simple approach to predict the maximal effect elicited by a drug when plasma concentrations are not available or are dissociated from the effect, as illustrated with chondroitin sulfate data. Clin Pharmacol Ther. 2001 Jul;70(1):5-9. [PubMed:11452238 ]
Erkurt B, Ilker Y, Budak Y, Ozveren B, Turkeri L, Akdas A: Effect of urinary stone disease and extracorporeal shockwave lithotripsy on excretion of glycosaminoglycans. J Endourol. 1999 Oct;13(8):553-7. [PubMed:10597124 ]
Palylyk-Colwell E: Chondroitin sulfate for interstitial cystitis. Issues Emerg Health Technol. 2006 May;(84):1-4. [PubMed:16724430 ]
Volpi N: Oral absorption and bioavailability of ichthyic origin chondroitin sulfate in healthy male volunteers. Osteoarthritis Cartilage. 2003 Jun;11(6):433-41. [PubMed:12801483 ]
Conte A, Volpi N, Palmieri L, Bahous I, Ronca G: Biochemical and pharmacokinetic aspects of oral treatment with chondroitin sulfate. Arzneimittelforschung. 1995 Aug;45(8):918-25. [PubMed:7575762 ]
Volpi N: Oral bioavailability of chondroitin sulfate (Condrosulf) and its constituents in healthy male volunteers. Osteoarthritis Cartilage. 2002 Oct;10(10):768-77. [PubMed:12359162 ]
Dietrich CP, Martins JR, Sampaio LO, Nader HB: Anomalous structure of urinary chondroitin sulfate from cancer patients. A potential new marker for diagnosis of neoplasias. Lab Invest. 1993 Apr;68(4):439-45. [PubMed:8479152 ]
Winchester BG: Lysosomal metabolism of glycoconjugates. Subcell Biochem. 1996;27:191-238. doi: 10.1007/978-1-4615-5833-0_7. [PubMed:8993162 ]
(). Volpi, N., Fregni, R., Venturelli, T. Specific separation and quantitative determination of chondroitin sulfate in normal human plasma. Giornale Italiano di Chimica Clinica (1995), 20(5), 241-246. .

Enzymes

Enzyme Details

1. Arylsulfatase B

General function:: Involved in catalytic activity
Specific function:: Not Available
Gene Name:: ARSB
Uniprot ID:: P15848
Molecular weight:: Not Available

Enzyme Details

2. UDP-glucuronosyltransferase 2B4

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGTs are of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isozyme is active on polyhydroxylated estrogens (such as estriol, 4-hydroxyestrone and 2-hydroxyestriol) and xenobiotics (such as 4-methylumbelliferone, 1-naphthol, 4-nitrophenol, 2-aminophenol, 4-hydroxybiphenyl and menthol). It is capable of 6 alpha-hydroxyglucuronidation of hyodeoxycholic acid.
Gene Name:: UGT2B4
Uniprot ID:: P06133
Molecular weight:: 60512.035

Enzyme Details

3. UDP-glucuronosyltransferase 1-4

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate.
Gene Name:: UGT1A4
Uniprot ID:: P22310
Molecular weight:: 60024.535

Enzyme Details

4. UDP-glucuronosyltransferase 2B7

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. Its unique specificity for 3,4-catechol estrogens and estriol suggests it may play an important role in regulating the level and activity of these potent and active estrogen metabolites. Is also active with androsterone, hyodeoxycholic acid and tetrachlorocatechol (in vitro).
Gene Name:: UGT2B7
Uniprot ID:: P16662
Molecular weight:: 60720.15

Enzyme Details

5. UDP-glucuronosyltransferase 1-1

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:: UGT1A1
Uniprot ID:: P22309
Molecular weight:: 59590.91

Enzyme Details

6. UDP-glucuronosyltransferase 1-9

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform has specificity for phenols.
Gene Name:: UGT1A9
Uniprot ID:: O60656
Molecular weight:: 59940.495

Enzyme Details

7. UDP-glucuronosyltransferase 1-6

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform has specificity for phenols.
Gene Name:: UGT1A6
Uniprot ID:: P19224
Molecular weight:: 60750.215

Enzyme Details

8. Neurocan core protein

General function:: Involved in sugar binding
Specific function:: May modulate neuronal adhesion and neurite growth during development by binding to neural cell adhesion molecules (NG-CAM and N-CAM). Chondroitin sulfate proteoglycan; binds to hyaluronic acid
Gene Name:: NCAN
Uniprot ID:: O14594
Molecular weight:: 143092.1

Enzyme Details

9. A disintegrin and metalloproteinase with thrombospondin motifs 1

General function:: Involved in metalloendopeptidase activity
Specific function:: Cleaves aggrecan, a cartilage proteoglycan, and may be involved in its turnover. Has angiogenic inhibitor activity. Active metalloprotease, which may be associated with various inflammatory processes as well as development of cancer cachexia. May play a critical role in follicular rupture
Gene Name:: ADAMTS1
Uniprot ID:: Q9UHI8
Molecular weight:: 105356.8

Enzyme Details

10. Chondroitin sulfate proteoglycan 4

General function:: Involved in protein binding
Specific function:: Proteoglycan playing a role in cell proliferation and migration which stimulates endothelial cells motility during microvascular morphogenesis. May also inhibit neurite outgrowth and growth cone collapse during axon regeneration. Cell surface receptor for collagen alpha 2(VI) which may confer cells ability to migrate on that substrate. Binds through its extracellular N- terminus growth factors, extracellular matrix proteases modulating their activity. May regulate MPP16-dependent degradation and invasion of type I collagen participating in melanoma cells invasion properties. May modulate the plasminogen system by enhancing plasminogen activation and inhibiting angiostatin. Functions also as a signal transducing protein by binding through its cytoplasmic C-terminus scaffolding and signaling proteins. May promote retraction fiber formation and cell polarization through Rho GTPase activation. May stimulate alpha-4, beta-1 integrin- mediated adhesion and spreading by recruiting and activating a signaling cascade through CDC42, ACK1 and BCAR1. May activate FAK and ERK1/ERK2 signaling cascades
Gene Name:: CSPG4
Uniprot ID:: Q6UVK1
Molecular weight:: 250534.7

Showing metabocard for Chondroitin sulfate (HMDB0000580)

MOL for HMDB0000580 (Chondroitin sulfate)

3D MOL for HMDB0000580 (Chondroitin sulfate)

3D SDF for HMDB0000580 (Chondroitin sulfate)

3D-SDF for HMDB0000580 (Chondroitin sulfate)

PDB for HMDB0000580 (Chondroitin sulfate)

3D PDB for HMDB0000580 (Chondroitin sulfate)

SMILES for HMDB0000580 (Chondroitin sulfate)

INCHI for HMDB0000580 (Chondroitin sulfate)

Structure for HMDB0000580 (Chondroitin sulfate)

3D Structure for HMDB0000580 (Chondroitin sulfate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra

NMR Spectra

Enzymes