Hmdb loader

Showing metabocard for Keratan (HMDB0001165)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (12) Show 12 proteinsXML
enzymes (12) Show 12 proteins
Record Information
Version5.0
StatusDetected and Quantified
Creation Date2005-11-16 15:48:42 UTC
Update Date2021-09-14 15:46:06 UTC
HMDB IDHMDB0001165
Secondary Accession Numbers
  • HMDB01165
Metabolite Identification
Common NameKeratan
DescriptionKeratan, also known as kerato sulfate or sulfate, keratan, belongs to the class of organic compounds known as oligosaccharide sulfates. These are carbohydrates containing between 3 and 9 sugar units, one of which bear one or more sulfate groups. At least two types are known. Keratan is an extremely weak basic (essentially neutral) compound (based on its pKa). Keratan is a sulfated mucopolysaccharide initially isolated from bovine cornea. A sulfated mucopolysaccharide initially isolated from bovine cornea.
Structure
Data?1582752181
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0001165 (Keratan)


  Mrv0541 02231218572D          

 66 69  0  0  1  0            999 V2000
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   -0.6341   -5.1608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5093   -3.0983    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7948   -2.6858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0001165 (Keratan)

HMDB0001165
     RDKit          3D
Keratan
114117  0  0  0  0  0  0  0  0999 V2000
   -2.9970   -0.8140    4.6089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3549    0.2641    3.6558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6678    1.3179    3.6798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4096    0.1743    2.7357 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7697    1.2213    1.7999 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1655    1.7449    2.0914 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1475    3.0409    2.5573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0526    1.5478    0.9056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4387    2.0238   -0.3787 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -5.1588    1.5316   -0.5725 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9854   -0.8562   -2.1427 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2806    2.0614    1.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7290    2.6602   -1.2288 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0819   -1.6841   -0.9706 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.7354   -2.3132   -1.0401 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9222   -3.6896   -1.2218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4544   -1.8584    0.7586 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -4.0071   -1.1459   -2.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1785    0.0153   -2.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6714   -2.8382   -6.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8874   -3.3169    0.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1685    1.6269   -1.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1504    1.7951    2.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9976   -1.1542    1.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
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 61109  1  0
 61110  1  0
 63111  1  6
 64112  1  0
 65113  1  1
 66114  1  0
M  END
Download

3D SDF for HMDB0001165 (Keratan)


  Mrv0541 02231218572D          

 66 69  0  0  1  0            999 V2000
    0.0804   -5.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6341   -5.1608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3486   -5.5733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6341   -4.3358    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0804   -3.9233    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7948   -4.3358    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5093   -3.9233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5093   -3.0983    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7948   -2.6858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0804   -3.0983    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6341   -2.6858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3486    1.8517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7775    1.8517    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7775    1.0267    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4920    0.6142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4920    2.2642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4920    3.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7775    3.5017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2065    3.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0631    3.0892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3486    3.5017    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6341    3.0892    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0804    3.5017    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0804    4.3267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6341    4.7392    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3486    4.3267    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0631    4.7392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7948    3.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7948    2.2642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5093    1.8517    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9218    2.5661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7948    1.4392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2238    1.4392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6341    2.2642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6341    0.6142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0804    1.0267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7948    0.6142    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2073    1.3286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3823   -0.1003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5093    0.2017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7948   -0.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5093   -0.6233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2238   -0.2108    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8113    0.5036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6363   -0.9253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9382    0.2017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7948   -1.8608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2238   -2.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9382   -3.0983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6527   -2.6858    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2402   -1.9714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0652   -3.4003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3672   -2.2733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7948   -5.1608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  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
  5 10  1  0  0  0  0
 10 11  1  6  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  1  0  0  0
 16 19  1  6  0  0  0
 20 19  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  6  0  0  0
 24 27  1  1  0  0  0
 27 28  1  0  0  0  0
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 35 36  1  0  0  0  0
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 14 53  1  6  0  0  0
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 55 56  2  0  0  0  0
 55 57  2  0  0  0  0
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 13 59  1  6  0  0  0
  8 60  1  6  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  2  0  0  0  0
 62 64  2  0  0  0  0
 62 65  1  0  0  0  0
  6 66  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0001165

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)N[C@@H]1[C@@H](O)C[C@@H](COS(O)(=O)=O)O[C@H]1O[C@H]1[C@@H](O)[C@@H](COS(O)(=O)=O)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@@H]3[C@@H](O)[C@H](O)O[C@H](COS(O)(=O)=O)[C@@H]3O)O[C@@H]2COS(O)(=O)=O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C28H48N2O32S4/c1-8(31)29-15-11(33)3-10(4-52-63(40,41)42)56-26(15)62-24-18(35)13(6-54-65(46,47)48)58-28(21(24)38)60-22-14(7-55-66(49,50)51)59-27(16(19(22)36)30-9(2)32)61-23-17(34)12(5-53-64(43,44)45)57-25(39)20(23)37/h10-28,33-39H,3-7H2,1-2H3,(H,29,31)(H,30,32)(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)/t10-,11-,12+,13+,14+,15+,16+,17-,18-,19+,20+,21+,22+,23-,24-,25+,26-,27-,28-/m0/s1

> <INCHI_KEY>
KXCLCNHUUKTANI-RBIYJLQWSA-N

> <FORMULA>
C28H48N2O32S4

> <MOLECULAR_WEIGHT>
1052.935

> <EXACT_MASS>
1052.10730021

> <JCHEM_ACCEPTOR_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
92.21723409467134

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2S,4S,5R,6S)-5-acetamido-6-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6S)-5-acetamido-4-hydroxy-2-[(sulfooxy)methyl]-6-{[(2R,3R,4S,5S,6R)-2,3,5-trihydroxy-6-[(sulfooxy)methyl]oxan-4-yl]oxy}oxan-3-yl]oxy}-3,5-dihydroxy-6-[(sulfooxy)methyl]oxan-4-yl]oxy}-4-hydroxyoxan-2-yl]methoxy}sulfonic acid

> <ALOGPS_LOGP>
-2.46

> <JCHEM_LOGP>
-15.294261471109724

> <ALOGPS_LOGS>
-1.63

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
-2.1675817070219834

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.5937952165495286

> <JCHEM_PKA_STRONGEST_BASIC>
-3.954530640567982

> <JCHEM_POLAR_SURFACE_AREA>
518.82

> <JCHEM_REFRACTIVITY>
194.2360000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.49e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,4S,5R,6S)-5-acetamido-6-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6S)-5-acetamido-4-hydroxy-2-[(sulfooxy)methyl]-6-{[(2R,3R,4S,5S,6R)-2,3,5-trihydroxy-6-[(sulfooxy)methyl]oxan-4-yl]oxy}oxan-3-yl]oxy}-3,5-dihydroxy-6-[(sulfooxy)methyl]oxan-4-yl]oxy}-4-hydroxyoxan-2-yl]methoxysulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0001165 (Keratan)

HMDB0001165
     RDKit          3D
Keratan
114117  0  0  0  0  0  0  0  0999 V2000
   -2.9970   -0.8140    4.6089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3549    0.2641    3.6558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6678    1.3179    3.6798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4096    0.1743    2.7357 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7697    1.2213    1.7999 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1655    1.7449    2.0914 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1475    3.0409    2.5573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0526    1.5478    0.9056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4387    2.0238   -0.3787 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4664    3.5478   -0.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7717    3.9426   -0.2738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0202    5.5827   -0.3417 S   0  0  0  0  0  6  0  0  0  0  0  0
   -8.3380    5.9731   -1.7416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1964    5.8968    0.5594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6918    6.4152    0.2587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1588    1.5316   -0.5725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7751    0.6280    0.4179 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4951    0.2306    0.1050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3559   -1.1195   -0.1499 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1133   -1.4470   -1.5807 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9854   -0.8562   -2.1427 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7584    3.2096    1.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0252    3.9441    0.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5756    2.2236    1.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2043    0.9669    0.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1504    1.7951    2.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2204    1.6107   -2.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5233   -0.4424   -1.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9589    0.5732   -3.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4705    2.5102   -4.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0013   -1.1417   -3.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0001165 (Keratan)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0       0.150 -10.403   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.184  -9.633   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.517 -10.403   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0      -1.184  -8.093   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       0.150  -7.323   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.484  -8.093   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.817  -7.323   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.817  -5.783   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.484  -5.013   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.150  -5.783   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.184  -5.013   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.184  -3.473   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.150  -2.703   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.150  -1.163   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.184  -0.393   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.517  -1.163   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.517  -2.703   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -3.851  -3.473   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -3.851  -0.393   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -3.851   1.147   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.517   1.917   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.517   3.457   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -3.851   4.227   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.185   3.457   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.185   1.917   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -6.518   1.147   0.000  0.00  0.00           O+0
HETATM   27  N   UNK     0      -6.518   4.227   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      -6.518   5.767   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -5.185   6.537   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -7.852   6.537   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -3.851   5.767   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -2.517   6.537   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.184   5.767   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.150   6.537   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       0.150   8.077   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -1.184   8.847   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.517   8.077   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -3.851   8.847   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -1.184  10.387   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       1.484   5.767   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       1.484   4.227   0.000  0.00  0.00           O+0
HETATM   42  S   UNK     0       2.817   3.457   0.000  0.00  0.00           S+0
HETATM   43  O   UNK     0       3.587   4.790   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       1.484   2.687   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       4.151   2.687   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -1.184   4.227   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -1.184   1.147   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       0.150   1.917   0.000  0.00  0.00           O+0
HETATM   49  S   UNK     0       1.484   1.147   0.000  0.00  0.00           S+0
HETATM   50  O   UNK     0       2.254   2.480   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       0.714  -0.187   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       2.817   0.377   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       1.484  -0.393   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       2.817  -1.163   0.000  0.00  0.00           O+0
HETATM   55  S   UNK     0       4.151  -0.393   0.000  0.00  0.00           S+0
HETATM   56  O   UNK     0       3.381   0.940   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       4.921  -1.727   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       5.485   0.377   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       1.484  -3.473   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0       4.151  -5.013   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0       5.485  -5.783   0.000  0.00  0.00           O+0
HETATM   62  S   UNK     0       6.818  -5.013   0.000  0.00  0.00           S+0
HETATM   63  O   UNK     0       6.048  -3.680   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       7.588  -6.347   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       8.152  -4.243   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       1.484  -9.633   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7   66                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   60                                                  
CONECT    9    8   10                                                       
CONECT   10    9    5   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14   59                                                  
CONECT   14   13   15   53                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   19                                                  
CONECT   17   16   12   18                                                  
CONECT   18   17                                                            
CONECT   19   16   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22   47                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   31                                                  
CONECT   24   23   25   27                                                  
CONECT   25   24   20   26                                                  
CONECT   26   25                                                            
CONECT   27   24   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   23   32                                                       
CONECT   32   31   33   37                                                  
CONECT   33   32   34   46                                                  
CONECT   34   33   35   40                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   39                                                  
CONECT   37   36   32   38                                                  
CONECT   38   37                                                            
CONECT   39   36                                                            
CONECT   40   34   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44   45                                             
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   42                                                            
CONECT   46   33                                                            
CONECT   47   21   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50   51   52                                             
CONECT   50   49                                                            
CONECT   51   49                                                            
CONECT   52   49                                                            
CONECT   53   14   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56   57   58                                             
CONECT   56   55                                                            
CONECT   57   55                                                            
CONECT   58   55                                                            
CONECT   59   13                                                            
CONECT   60    8   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63   64   65                                             
CONECT   63   62                                                            
CONECT   64   62                                                            
CONECT   65   62                                                            
CONECT   66    6                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  138    0
END
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3D PDB for HMDB0001165 (Keratan)

COMPND    HMDB0001165
HETATM    1  C1  UNL     1      -2.997  -0.814   4.609  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.355   0.264   3.656  1.00  0.00           C  
HETATM    3  O1  UNL     1      -2.668   1.318   3.680  1.00  0.00           O  
HETATM    4  N1  UNL     1      -4.410   0.174   2.736  1.00  0.00           N  
HETATM    5  C3  UNL     1      -4.770   1.221   1.800  1.00  0.00           C  
HETATM    6  C4  UNL     1      -6.166   1.745   2.091  1.00  0.00           C  
HETATM    7  O2  UNL     1      -6.147   3.041   2.557  1.00  0.00           O  
HETATM    8  C5  UNL     1      -7.053   1.548   0.906  1.00  0.00           C  
HETATM    9  C6  UNL     1      -6.439   2.024  -0.379  1.00  0.00           C  
HETATM   10  C7  UNL     1      -6.466   3.548  -0.480  1.00  0.00           C  
HETATM   11  O3  UNL     1      -7.772   3.943  -0.274  1.00  0.00           O  
HETATM   12  S1  UNL     1      -8.020   5.583  -0.342  1.00  0.00           S  
HETATM   13  O4  UNL     1      -8.338   5.973  -1.742  1.00  0.00           O  
HETATM   14  O5  UNL     1      -9.196   5.897   0.559  1.00  0.00           O  
HETATM   15  O6  UNL     1      -6.692   6.415   0.259  1.00  0.00           O  
HETATM   16  O7  UNL     1      -5.159   1.532  -0.573  1.00  0.00           O  
HETATM   17  C8  UNL     1      -4.775   0.628   0.418  1.00  0.00           C  
HETATM   18  O8  UNL     1      -3.495   0.231   0.105  1.00  0.00           O  
HETATM   19  C9  UNL     1      -3.356  -1.119  -0.150  1.00  0.00           C  
HETATM   20  C10 UNL     1      -3.113  -1.447  -1.581  1.00  0.00           C  
HETATM   21  O9  UNL     1      -1.985  -0.856  -2.143  1.00  0.00           O  
HETATM   22  C11 UNL     1      -2.908  -2.941  -1.680  1.00  0.00           C  
HETATM   23  C12 UNL     1      -2.780  -3.247  -3.168  1.00  0.00           C  
HETATM   24  O10 UNL     1      -1.772  -2.497  -3.745  1.00  0.00           O  
HETATM   25  S2  UNL     1      -1.594  -2.798  -5.366  1.00  0.00           S  
HETATM   26  O11 UNL     1      -1.547  -4.269  -5.660  1.00  0.00           O  
HETATM   27  O12 UNL     1      -0.325  -2.202  -5.911  1.00  0.00           O  
HETATM   28  O13 UNL     1      -2.913  -2.187  -6.249  1.00  0.00           O  
HETATM   29  O14 UNL     1      -1.707  -3.246  -1.100  1.00  0.00           O  
HETATM   30  C13 UNL     1      -1.345  -2.525   0.011  1.00  0.00           C  
HETATM   31  O15 UNL     1      -0.369  -1.637  -0.361  1.00  0.00           O  
HETATM   32  C14 UNL     1       0.902  -1.995   0.144  1.00  0.00           C  
HETATM   33  C15 UNL     1       1.382  -0.982   1.103  1.00  0.00           C  
HETATM   34  C16 UNL     1       1.588  -1.586   2.509  1.00  0.00           C  
HETATM   35  O16 UNL     1       1.663  -0.573   3.462  1.00  0.00           O  
HETATM   36  S3  UNL     1       1.877  -1.275   4.960  1.00  0.00           S  
HETATM   37  O17 UNL     1       2.704  -0.382   5.849  1.00  0.00           O  
HETATM   38  O18 UNL     1       0.522  -1.494   5.555  1.00  0.00           O  
HETATM   39  O19 UNL     1       2.593  -2.780   4.761  1.00  0.00           O  
HETATM   40  O20 UNL     1       2.407  -0.170   0.769  1.00  0.00           O  
HETATM   41  C17 UNL     1       2.942  -0.288  -0.507  1.00  0.00           C  
HETATM   42  O21 UNL     1       4.182   0.356  -0.582  1.00  0.00           O  
HETATM   43  C18 UNL     1       4.183   1.484  -1.362  1.00  0.00           C  
HETATM   44  C19 UNL     1       4.442   2.681  -0.460  1.00  0.00           C  
HETATM   45  O22 UNL     1       3.793   2.427   0.746  1.00  0.00           O  
HETATM   46  C20 UNL     1       5.907   2.866  -0.169  1.00  0.00           C  
HETATM   47  C21 UNL     1       6.281   2.061   1.059  1.00  0.00           C  
HETATM   48  O23 UNL     1       7.565   2.360   1.499  1.00  0.00           O  
HETATM   49  S4  UNL     1       8.013   1.501   2.839  1.00  0.00           S  
HETATM   50  O24 UNL     1       8.056   0.046   2.465  1.00  0.00           O  
HETATM   51  O25 UNL     1       7.070   1.654   3.990  1.00  0.00           O  
HETATM   52  O26 UNL     1       9.581   1.952   3.257  1.00  0.00           O  
HETATM   53  O27 UNL     1       6.729   2.660  -1.229  1.00  0.00           O  
HETATM   54  C22 UNL     1       6.571   1.506  -1.950  1.00  0.00           C  
HETATM   55  O28 UNL     1       7.010   0.373  -1.305  1.00  0.00           O  
HETATM   56  C23 UNL     1       5.160   1.415  -2.483  1.00  0.00           C  
HETATM   57  O29 UNL     1       4.984   2.572  -3.280  1.00  0.00           O  
HETATM   58  C24 UNL     1       3.082  -1.684  -0.971  1.00  0.00           C  
HETATM   59  N2  UNL     1       3.582  -1.669  -2.348  1.00  0.00           N  
HETATM   60  C25 UNL     1       4.748  -2.295  -2.788  1.00  0.00           C  
HETATM   61  C26 UNL     1       5.176  -2.229  -4.202  1.00  0.00           C  
HETATM   62  O30 UNL     1       5.458  -2.933  -1.973  1.00  0.00           O  
HETATM   63  C27 UNL     1       1.735  -2.313  -1.040  1.00  0.00           C  
HETATM   64  O31 UNL     1       1.922  -3.690  -1.222  1.00  0.00           O  
HETATM   65  C28 UNL     1      -2.454  -1.858   0.759  1.00  0.00           C  
HETATM   66  O32 UNL     1      -3.118  -2.887   1.460  1.00  0.00           O  
HETATM   67  H1  UNL     1      -2.043  -0.646   5.108  1.00  0.00           H  
HETATM   68  H2  UNL     1      -3.079  -1.792   4.084  1.00  0.00           H  
HETATM   69  H3  UNL     1      -3.769  -0.881   5.432  1.00  0.00           H  
HETATM   70  H4  UNL     1      -4.978  -0.724   2.728  1.00  0.00           H  
HETATM   71  H5  UNL     1      -4.006   2.017   1.941  1.00  0.00           H  
HETATM   72  H6  UNL     1      -6.581   1.112   2.911  1.00  0.00           H  
HETATM   73  H7  UNL     1      -6.130   3.055   3.546  1.00  0.00           H  
HETATM   74  H8  UNL     1      -7.397   0.501   0.784  1.00  0.00           H  
HETATM   75  H9  UNL     1      -7.999   2.142   1.054  1.00  0.00           H  
HETATM   76  H10 UNL     1      -7.067   1.658  -1.214  1.00  0.00           H  
HETATM   77  H11 UNL     1      -6.113   3.882  -1.479  1.00  0.00           H  
HETATM   78  H12 UNL     1      -5.746   3.949   0.264  1.00  0.00           H  
HETATM   79  H13 UNL     1      -6.611   6.330   1.221  1.00  0.00           H  
HETATM   80  H14 UNL     1      -5.519  -0.190   0.420  1.00  0.00           H  
HETATM   81  H15 UNL     1      -4.414  -1.525   0.047  1.00  0.00           H  
HETATM   82  H16 UNL     1      -4.007  -1.146  -2.216  1.00  0.00           H  
HETATM   83  H17 UNL     1      -2.178   0.015  -2.575  1.00  0.00           H  
HETATM   84  H18 UNL     1      -3.773  -3.470  -1.236  1.00  0.00           H  
HETATM   85  H19 UNL     1      -2.595  -4.325  -3.337  1.00  0.00           H  
HETATM   86  H20 UNL     1      -3.728  -2.997  -3.665  1.00  0.00           H  
HETATM   87  H21 UNL     1      -3.671  -2.838  -6.176  1.00  0.00           H  
HETATM   88  H22 UNL     1      -0.887  -3.317   0.713  1.00  0.00           H  
HETATM   89  H23 UNL     1       0.716  -2.945   0.747  1.00  0.00           H  
HETATM   90  H24 UNL     1       0.495  -0.279   1.283  1.00  0.00           H  
HETATM   91  H25 UNL     1       0.709  -2.216   2.778  1.00  0.00           H  
HETATM   92  H26 UNL     1       2.462  -2.261   2.515  1.00  0.00           H  
HETATM   93  H27 UNL     1       3.543  -2.680   5.007  1.00  0.00           H  
HETATM   94  H28 UNL     1       2.249   0.266  -1.168  1.00  0.00           H  
HETATM   95  H29 UNL     1       3.168   1.627  -1.784  1.00  0.00           H  
HETATM   96  H30 UNL     1       3.973   3.578  -0.906  1.00  0.00           H  
HETATM   97  H31 UNL     1       3.758   3.210   1.332  1.00  0.00           H  
HETATM   98  H32 UNL     1       6.025   3.944   0.134  1.00  0.00           H  
HETATM   99  H33 UNL     1       5.576   2.224   1.892  1.00  0.00           H  
HETATM  100  H34 UNL     1       6.204   0.967   0.807  1.00  0.00           H  
HETATM  101  H35 UNL     1      10.150   1.795   2.486  1.00  0.00           H  
HETATM  102  H36 UNL     1       7.220   1.611  -2.870  1.00  0.00           H  
HETATM  103  H37 UNL     1       6.523  -0.442  -1.487  1.00  0.00           H  
HETATM  104  H38 UNL     1       4.959   0.573  -3.128  1.00  0.00           H  
HETATM  105  H39 UNL     1       5.471   2.510  -4.128  1.00  0.00           H  
HETATM  106  H40 UNL     1       3.829  -2.281  -0.409  1.00  0.00           H  
HETATM  107  H41 UNL     1       3.001  -1.142  -3.040  1.00  0.00           H  
HETATM  108  H42 UNL     1       5.474  -3.225  -4.617  1.00  0.00           H  
HETATM  109  H43 UNL     1       4.323  -1.860  -4.836  1.00  0.00           H  
HETATM  110  H44 UNL     1       5.977  -1.472  -4.351  1.00  0.00           H  
HETATM  111  H45 UNL     1       1.258  -1.901  -1.985  1.00  0.00           H  
HETATM  112  H46 UNL     1       1.034  -4.093  -1.308  1.00  0.00           H  
HETATM  113  H47 UNL     1      -1.998  -1.154   1.517  1.00  0.00           H  
HETATM  114  H48 UNL     1      -2.417  -3.293   2.055  1.00  0.00           H  
CONECT    1    2   67   68   69
CONECT    2    3    3    4
CONECT    4    5   70
CONECT    5    6   17   71
CONECT    6    7    8   72
CONECT    7   73
CONECT    8    9   74   75
CONECT    9   10   16   76
CONECT   10   11   77   78
CONECT   11   12
CONECT   12   13   13   14   14
CONECT   12   15
CONECT   15   79
CONECT   16   17
CONECT   17   18   80
CONECT   18   19
CONECT   19   20   65   81
CONECT   20   21   22   82
CONECT   21   83
CONECT   22   23   29   84
CONECT   23   24   85   86
CONECT   24   25
CONECT   25   26   26   27   27
CONECT   25   28
CONECT   28   87
CONECT   29   30
CONECT   30   31   65   88
CONECT   31   32
CONECT   32   33   63   89
CONECT   33   34   40   90
CONECT   34   35   91   92
CONECT   35   36
CONECT   36   37   37   38   38
CONECT   36   39
CONECT   39   93
CONECT   40   41
CONECT   41   42   58   94
CONECT   42   43
CONECT   43   44   56   95
CONECT   44   45   46   96
CONECT   45   97
CONECT   46   47   53   98
CONECT   47   48   99  100
CONECT   48   49
CONECT   49   50   50   51   51
CONECT   49   52
CONECT   52  101
CONECT   53   54
CONECT   54   55   56  102
CONECT   55  103
CONECT   56   57  104
CONECT   57  105
CONECT   58   59   63  106
CONECT   59   60  107
CONECT   60   61   62   62
CONECT   61  108  109  110
CONECT   63   64  111
CONECT   64  112
CONECT   65   66  113
CONECT   66  114
END
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SMILES for HMDB0001165 (Keratan)

CC(=O)N[C@@H]1[C@@H](O)C[C@@H](COS(O)(=O)=O)O[C@H]1O[C@H]1[C@@H](O)[C@@H](COS(O)(=O)=O)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@@H]3[C@@H](O)[C@H](O)O[C@H](COS(O)(=O)=O)[C@@H]3O)O[C@@H]2COS(O)(=O)=O)[C@@H]1O
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INCHI for HMDB0001165 (Keratan)

InChI=1S/C28H48N2O32S4/c1-8(31)29-15-11(33)3-10(4-52-63(40,41)42)56-26(15)62-24-18(35)13(6-54-65(46,47)48)58-28(21(24)38)60-22-14(7-55-66(49,50)51)59-27(16(19(22)36)30-9(2)32)61-23-17(34)12(5-53-64(43,44)45)57-25(39)20(23)37/h10-28,33-39H,3-7H2,1-2H3,(H,29,31)(H,30,32)(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)/t10-,11-,12+,13+,14+,15+,16+,17-,18-,19+,20+,21+,22+,23-,24-,25+,26-,27-,28-/m0/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Keratan 6'-sulfateHMDB
Keratan 6'-sulphateHMDB
Keratan sulfateHMDB
Keratan sulphateHMDB
Kerato 6'-sulfateHMDB
Kerato 6'-sulphateHMDB
Kerato sulfateHMDB
Kerato sulphateHMDB
N-[(2S,3R,4S,6S)-2-{[(2S,3R,4S,5S,6R)-3,5-dihydroxy-2-{[(2R,3S,4R,5R,6S)-4-hydroxy-5-[(1-hydroxyethylidene)amino]-2-[(sulfooxy)methyl]-6-{[(2R,3R,4S,5S,6R)-2,3,5-trihydroxy-6-[(sulfooxy)methyl]oxan-4-yl]oxy}oxan-3-yl]oxy}-6-[(sulfooxy)methyl]oxan-4-yl]oxy}-4-hydroxy-6-[(sulfooxy)methyl]oxan-3-yl]ethanimidateHMDB
N-[(2S,3R,4S,6S)-2-{[(2S,3R,4S,5S,6R)-3,5-dihydroxy-2-{[(2R,3S,4R,5R,6S)-4-hydroxy-5-[(1-hydroxyethylidene)amino]-2-[(sulphooxy)methyl]-6-{[(2R,3R,4S,5S,6R)-2,3,5-trihydroxy-6-[(sulphooxy)methyl]oxan-4-yl]oxy}oxan-3-yl]oxy}-6-[(sulphooxy)methyl]oxan-4-yl]oxy}-4-hydroxy-6-[(sulphooxy)methyl]oxan-3-yl]ethanimidateHMDB
N-[(2S,3R,4S,6S)-2-{[(2S,3R,4S,5S,6R)-3,5-dihydroxy-2-{[(2R,3S,4R,5R,6S)-4-hydroxy-5-[(1-hydroxyethylidene)amino]-2-[(sulphooxy)methyl]-6-{[(2R,3R,4S,5S,6R)-2,3,5-trihydroxy-6-[(sulphooxy)methyl]oxan-4-yl]oxy}oxan-3-yl]oxy}-6-[(sulphooxy)methyl]oxan-4-yl]oxy}-4-hydroxy-6-[(sulphooxy)methyl]oxan-3-yl]ethanimidic acidHMDB
KeratosulfateHMDB
Sulfate, keratanHMDB
Chemical FormulaC28H48N2O32S4
Average Molecular Weight1052.935
Monoisotopic Molecular Weight1052.10730021
IUPAC Name{[(2S,4S,5R,6S)-5-acetamido-6-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6S)-5-acetamido-4-hydroxy-2-[(sulfooxy)methyl]-6-{[(2R,3R,4S,5S,6R)-2,3,5-trihydroxy-6-[(sulfooxy)methyl]oxan-4-yl]oxy}oxan-3-yl]oxy}-3,5-dihydroxy-6-[(sulfooxy)methyl]oxan-4-yl]oxy}-4-hydroxyoxan-2-yl]methoxy}sulfonic acid
Traditional Name[(2S,4S,5R,6S)-5-acetamido-6-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6S)-5-acetamido-4-hydroxy-2-[(sulfooxy)methyl]-6-{[(2R,3R,4S,5S,6R)-2,3,5-trihydroxy-6-[(sulfooxy)methyl]oxan-4-yl]oxy}oxan-3-yl]oxy}-3,5-dihydroxy-6-[(sulfooxy)methyl]oxan-4-yl]oxy}-4-hydroxyoxan-2-yl]methoxysulfonic acid
CAS Registry Number69992-87-6
SMILES
CC(=O)N[C@@H]1[C@@H](O)C[C@@H](COS(O)(=O)=O)O[C@H]1O[C@H]1[C@@H](O)[C@@H](COS(O)(=O)=O)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@@H]3[C@@H](O)[C@H](O)O[C@H](COS(O)(=O)=O)[C@@H]3O)O[C@@H]2COS(O)(=O)=O)[C@@H]1O
InChI Identifier
InChI=1S/C28H48N2O32S4/c1-8(31)29-15-11(33)3-10(4-52-63(40,41)42)56-26(15)62-24-18(35)13(6-54-65(46,47)48)58-28(21(24)38)60-22-14(7-55-66(49,50)51)59-27(16(19(22)36)30-9(2)32)61-23-17(34)12(5-53-64(43,44)45)57-25(39)20(23)37/h10-28,33-39H,3-7H2,1-2H3,(H,29,31)(H,30,32)(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)/t10-,11-,12+,13+,14+,15+,16+,17-,18-,19+,20+,21+,22+,23-,24-,25+,26-,27-,28-/m0/s1
InChI KeyKXCLCNHUUKTANI-RBIYJLQWSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as oligosaccharide sulfates. These are carbohydrates containing between 3 and 9 sugar units, one of which bear one or more sulfate groups.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentOligosaccharide sulfates
Alternative Parents
Substituents
  • Oligosaccharide sulfate
  • N-acyl-alpha-hexosamine
  • Glycosyl compound
  • O-glycosyl compound
  • Oxane
  • Sulfuric acid monoester
  • Sulfuric acid ester
  • Alkyl sulfate
  • Sulfate-ester
  • Organic sulfuric acid or derivatives
  • Acetamide
  • Carboxamide group
  • Hemiacetal
  • Secondary alcohol
  • Secondary carboxylic acid amide
  • Oxacycle
  • Carboxylic acid derivative
  • Acetal
  • Polyol
  • Organoheterocyclic compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Alcohol
  • Organic nitrogen compound
  • Carbonyl group
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Health effect
Disposition
Biological locationSource
ProcessNot Available
Role
Industrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility24.9 g/LALOGPS
logP-2.5ALOGPS
logP-15ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)-2.6ChemAxon
pKa (Strongest Basic)-4ChemAxon
Physiological Charge-4ChemAxon
Hydrogen Acceptor Count28ChemAxon
Hydrogen Donor Count13ChemAxon
Polar Surface Area518.82 ŲChemAxon
Rotatable Bond Count20ChemAxon
Refractivity194.24 m³·mol⁻¹ChemAxon
Polarizability92.22 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+272.23432859911
AllCCS[M-H]-301.38632859911
DeepCCS[M+H]+287.43930932474
DeepCCS[M-H]-285.78630932474
DeepCCS[M-2H]-319.8230932474
DeepCCS[M+Na]+293.59630932474
AllCCS[M+H]+272.232859911
AllCCS[M+H-H2O]+273.132859911
AllCCS[M+NH4]+271.432859911
AllCCS[M+Na]+271.132859911
AllCCS[M-H]-301.432859911
AllCCS[M+Na-2H]-305.832859911
AllCCS[M+HCOO]-310.632859911

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
MSMass Spectrum (Electron Ionization)Not Available2022-08-06Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Keratan 10V, Positive-QTOFsplash10-000f-9010060104-bd5beed3fb36ee5715732017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Keratan 20V, Positive-QTOFsplash10-02bo-3150491228-122cd61bbffb584c1ac02017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Keratan 40V, Positive-QTOFsplash10-000x-2150790013-12506dbbd367914396262017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Keratan 10V, Negative-QTOFsplash10-0ziu-9542136212-13f8482db4e33a98a64b2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Keratan 20V, Negative-QTOFsplash10-007o-7164060369-735c66971e575bbf22f92017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Keratan 40V, Negative-QTOFsplash10-052f-4459062000-0d3d89401963ff1ea5db2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Keratan 10V, Positive-QTOFsplash10-0f79-9000000102-47c8c6f51cd1bac1222e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Keratan 20V, Positive-QTOFsplash10-0adi-2100203289-7780a86c7f9241ab8dbe2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Keratan 40V, Positive-QTOFsplash10-0002-4910003000-91dddc0febefc20b07792021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Keratan 10V, Negative-QTOFsplash10-0udi-9010000000-68550e6696781bcc899a2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Keratan 20V, Negative-QTOFsplash10-01ow-8590030400-aed895d213a3d63b47122021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Keratan 40V, Negative-QTOFsplash10-0002-9010000000-8ef963b454130a6b7e682021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue Locations
  • Cartilage
  • Epidermis
  • Fibroblasts
  • Intestine
  • Prostate
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified0.14 (0.01-0.30) uMAdult (>18 years old)BothNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified0.75 (0.10-1.44) uMAdult (>18 years old)BothMucopolysaccharidosis IVA details
Associated Disorders and Diseases
Disease References
Mucopolysaccharidosis IVA
  1. Tomatsu S, Okamura K, Taketani T, Orii KO, Nishioka T, Gutierrez MA, Velez-Castrillon S, Fachel AA, Grubb JH, Cooper A, Thornley M, Wraith E, Barrera LA, Giugliani R, Schwartz IV, Frenking GS, Beck M, Kircher SG, Paschke E, Yamaguchi S, Ullrich K, Isogai K, Suzuki Y, Orii T, Kondo N, Creer M, Noguchi A: Development and testing of new screening method for keratan sulfate in mucopolysaccharidosis IVA. Pediatr Res. 2004 Apr;55(4):592-7. Epub 2004 Jan 7. [PubMed:14711889 ]
Associated OMIM IDs
  • 253000 (Mucopolysaccharidosis IVA )
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB022459
KNApSAcK IDNot Available
Chemspider ID394000
KEGG Compound IDC00573
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound446715
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDKSI
MarkerDB IDMDB00000304
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Isnard N, Fodil-Bourahla I, Robert AM, Robert L: Pharmacology of skin aging. Stimulation of glycosaminoglycan biosynthesis by L-fucose and fucose-rich polysaccharides, effect of in vitro aging of fibroblasts. Biomed Pharmacother. 2004 Apr;58(3):202-4. [PubMed:15082343 ]
  2. Willen MD, Sorrell JM, Lekan CC, Davis BR, Caplan AI: Patterns of glycosaminoglycan/proteoglycan immunostaining in human skin during aging. J Invest Dermatol. 1991 Jun;96(6):968-74. [PubMed:1710640 ]
  3. Brunnee T, Reddigari SR, Shibayama Y, Kaplan AP, Silverberg M: Mast cell derived heparin activates the contact system: a link to kinin generation in allergic reactions. Clin Exp Allergy. 1997 Jun;27(6):653-63. [PubMed:9208186 ]
  4. Block JA, Schnitzer TJ, Andersson GB, Lenz ME, Jeffery R, McNeill TW, Thonar EJ: The effect of chemonucleolysis on serum keratan sulfate levels in humans. Arthritis Rheum. 1989 Jan;32(1):100-4. [PubMed:2521451 ]
  5. Thonar EJ, Lenz ME, Klintworth GK, Caterson B, Pachman LM, Glickman P, Katz R, Huff J, Kuettner KE: Quantification of keratan sulfate in blood as a marker of cartilage catabolism. Arthritis Rheum. 1985 Dec;28(12):1367-76. [PubMed:2935158 ]
  6. Sorrell JM, Caterson B: Detection of age-related changes in the distributions of keratan sulfates and chondroitin sulfates in developing chick limbs: an immunocytochemical study. Development. 1989 Aug;106(4):657-63. [PubMed:2562661 ]
  7. Thonar EJ, Schnitzer TJ, Kuettner KE: Quantification of keratan sulfate in blood as a marker of cartilage catabolism. J Rheumatol. 1987 May;14 Spec No:23-4. [PubMed:2957502 ]
  8. al-Hakim A, Linhardt RJ: Electrophoresis and detection of nanogram quantities of exogenous and endogenous glycosaminoglycans in biological fluids. Appl Theor Electrophor. 1991;1(6):305-12. [PubMed:1718441 ]
  9. Kliner DJ, Gorski JP, Thonar EJ: Keratan sulfate levels in sera of patients bearing cartilage tumors. Cancer. 1987 Jun 1;59(11):1931-5. [PubMed:2952259 ]
  10. Bautch JC, Malone DG, Vailas AC: Effects of exercise on knee joints with osteoarthritis: a pilot study of biologic markers. Arthritis Care Res. 1997 Feb;10(1):48-55. [PubMed:9313390 ]
  11. Morocutti M, Marchini M, Colombo B, Ruggeri A: Heterogeneity of proteoglycan particles in thin sections and replicas of human articular cartilage. Acta Biol Hung. 1984;35(2-4):233-43. [PubMed:6242453 ]
  12. Cameron M, Buchgraber A, Passler H, Vogt M, Thonar E, Fu F, Evans CH: The natural history of the anterior cruciate ligament-deficient knee. Changes in synovial fluid cytokine and keratan sulfate concentrations. Am J Sports Med. 1997 Nov-Dec;25(6):751-4. [PubMed:9397261 ]
  13. Klintworth GK, Meyer R, Dennis R, Hewitt AT, Stock EL, Lenz ME, Hassell JR, Stark WJ Jr, Kuettner KE, Thonar EJ: Macular corneal dystrophy. Lack of keratan sulfate in serum and cornea. Ophthalmic Paediatr Genet. 1986 Dec;7(3):139-43. [PubMed:2951638 ]
  14. Israel HA, Diamond BE, Saed-Nejad F, Ratcliffe A: Correlation between arthroscopic diagnosis of osteoarthritis and synovitis of the human temporomandibular joint and keratan sulfate levels in the synovial fluid. J Oral Maxillofac Surg. 1997 Mar;55(3):210-7; discussion 217-8. [PubMed:9054908 ]
  15. Plaas AH, West LA, Thonar EJ, Karcioglu ZA, Smith CJ, Klintworth GK, Hascall VC: Altered fine structures of corneal and skeletal keratan sulfate and chondroitin/dermatan sulfate in macular corneal dystrophy. J Biol Chem. 2001 Oct 26;276(43):39788-96. Epub 2001 Aug 20. [PubMed:11514545 ]
  16. Thonar EJ, Glant T: Serum keratan sulfate--a marker of predisposition to polyarticular osteoarthritis. Clin Biochem. 1992 Jun;25(3):175-80. [PubMed:1633632 ]
  17. Thonar EJ: Serum keratan sulfate concentration as a measure of the catabolism of cartilage proteoglycans. Ryumachi. 1990 Dec;30(6):461-8. [PubMed:2100374 ]
  18. Holland JW, Meehan KL, Redmond SL, Dawkins HJ: Purification of the keratan sulfate proteoglycan expressed in prostatic secretory cells and its identification as lumican. Prostate. 2004 May 15;59(3):252-9. [PubMed:15042600 ]
  19. Israel HA, Saed-Nejad F, Ratcliffe A: Early diagnosis of osteoarthrosis of the temporomandibular joint: correlation between arthroscopic diagnosis and keratan sulfate levels in the synovial fluid. J Oral Maxillofac Surg. 1991 Jul;49(7):708-11; discussion 712. [PubMed:2056369 ]

Only showing the first 10 proteins. There are 12 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details
1. Carbohydrate sulfotransferase 3
General function:
Involved in sulfotransferase activity
Specific function:
Sulfotransferase that utilizes 3'-phospho-5'-adenylyl sulfate (PAPS) as sulfonate donor to catalyze the transfer of sulfate to position 6 of the N-acetylgalactosamine (GalNAc) residue of chondroitin. Chondroitin sulfate constitutes the predominant proteoglycan present in cartilage and is distributed on the surfaces of many cells and extracellular matrices. Can also sulfate Gal residues of keratan sulfate, another glycosaminoglycan, and the Gal residues in sialyl N-acetyllactosamine (sialyl LacNAc) oligosaccharides. May play a role in the maintenance of naive T-lymphocytes in the spleen.
Gene Name:
CHST3
Uniprot ID:
Q7LGC8
Molecular weight:
54705.5
Enzyme Details
2. Carbohydrate sulfotransferase 1
General function:
Involved in sulfotransferase activity
Specific function:
Sulfotransferase that utilizes 3'-phospho-5'-adenylyl sulfate (PAPS) as sulfonate donor to catalyze the transfer of sulfate to position 6 of galactose (Gal) residues of keratan. Has a preference for sulfating keratan sulfate, but it also transfers sulfate to the unsulfated polymer. The sulfotransferase activity on sialyl LacNAc structures is much higher than the corresponding desialylated substrate, and only internal Gal residues are sulfated. May function in the sulfation of sialyl N-acetyllactosamine oligosaccharide chains attached to glycoproteins. Participates in biosynthesis of selectin ligands. Selectin ligands are present in high endothelial cells (HEVs) and play a central role in lymphocyte homing at sites of inflammation.
Gene Name:
CHST1
Uniprot ID:
O43916
Molecular weight:
46714.21
Reactions
Phosphoadenosine phosphosulfate + Keratan → Adenosine 3',5'-diphosphate + Keratandetails
Enzyme Details
3. Carbohydrate sulfotransferase 7
General function:
Involved in sulfotransferase activity
Specific function:
Sulfotransferase that utilizes 3'-phospho-5'-adenylyl sulfate (PAPS) as sulfonate donor to catalyze the transfer of sulfate to position 6 of non-reducing N-acetylglucosamine (GlcNAc) residues. Preferentially acts on mannose-linked GlcNAc. Also able to catalyze the transfer of sulfate to position 6 of the N-acetylgalactosamine (GalNAc) residue of chondroitin. Also acts on core 2 mucin-type oligosaccharide and N-acetyllactosamine oligomer with a lower efficiency. Has weak or no activity toward keratan sulfate and oligosaccharides containing the Galbeta1-4GlcNAc. Catalyzes 6-O-sulfation of beta-benzyl GlcNAc but not alpha- or beta-benzyl GalNAc.
Gene Name:
CHST7
Uniprot ID:
Q9NS84
Molecular weight:
54265.635
Enzyme Details
4. Beta-glucuronidase
General function:
Involved in hydrolase activity, hydrolyzing O-glycosyl compounds
Specific function:
Plays an important role in the degradation of dermatan and keratan sulfates.
Gene Name:
GUSB
Uniprot ID:
P08236
Molecular weight:
74731.46
Enzyme Details
5. N-acetylglucosamine-6-sulfatase
General function:
Involved in catalytic activity
Specific function:
Not Available
Gene Name:
GNS
Uniprot ID:
P15586
Molecular weight:
Not Available
Enzyme Details
6. N-acetylgalactosamine-6-sulfatase
General function:
Involved in catalytic activity
Specific function:
Not Available
Gene Name:
GALNS
Uniprot ID:
P34059
Molecular weight:
Not Available
Enzyme Details
7. Keratocan
General function:
Involved in protein binding
Specific function:
May be important in developing and maintaining corneal transparency and for the structure of the stromal matrix
Gene Name:
KERA
Uniprot ID:
O60938
Molecular weight:
40508.5
Enzyme Details
8. Fibromodulin
General function:
Involved in protein binding
Specific function:
Affects the rate of fibrils formation. May have a primary role in collagen fibrillogenesis
Gene Name:
FMOD
Uniprot ID:
Q06828
Molecular weight:
43178.4
Enzyme Details
9. Carbohydrate sulfotransferase 6
General function:
Involved in sulfotransferase activity
Specific function:
Catalyzes the transfer of sulfate to position 6 of non- reducing N-acetylglucosamine (GlcNAc) residues of keratan. Mediates sulfation of keratan in cornea. Keratan sulfate plays a central role in maintaining corneal transparency. Acts on the non- reducing terminal GlcNAc of short and long carbohydrate substrates that have poly-N-acetyllactosamine structures
Gene Name:
CHST6
Uniprot ID:
Q9GZX3
Molecular weight:
44098.4
Enzyme Details
10. UDP-GlcNAc:betaGal beta-1,3-N-acetylglucosaminyltransferase 7
General function:
Involved in galactosyltransferase activity
Specific function:
May be involved in keratane sulfate biosynthesis. Transfers N-acetylgalactosamine on to keratan sulfate-related glycans. May play a role in preventing cells from migrating out of the original tissues and invading surrounding tissues
Gene Name:
B3GNT7
Uniprot ID:
Q8NFL0
Molecular weight:
45986.9

Only showing the first 10 proteins. There are 12 proteins in total.

Show all enzymes and transporters