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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (1) Show 1 protein XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-05-17 01:23:10 UTC

Update Date

2022-03-07 03:17:45 UTC

HMDB ID

HMDB0060470

Secondary Accession Numbers

HMDB60470

Metabolite Identification

Common Name

dermatan L-iduronate

Description

dermatan L-iduronate 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. dermatan L-iduronate is a moderately basic compound (based on its pKa).

Structure

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


  Mrv0541 05161318232D          

 28 29  0  0  0  0            999 V2000
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  6  0  0  0
  6  2  1  4  0  0  0
  7  4  1  1  0  0  0
  9  5  1  0  0  0  0
 10  7  1  0  0  0  0
 11  9  1  0  0  0  0
 12  5  1  0  0  0  0
 13  8  1  0  0  0  0
 13 10  1  0  0  0  0
 12 14  1  6  0  0  0
 15  8  1  0  0  0  0
 16 11  1  0  0  0  0
 17  6  2  0  0  0  0
  8 17  1  6  0  0  0
 18  4  1  0  0  0  0
 19  6  1  0  0  0  0
  9 20  1  1  0  0  0
 10 21  1  1  0  0  0
 11 22  1  6  0  0  0
 23 14  2  0  0  0  0
 24 14  1  0  0  0  0
 25  3  1  0  0  0  0
 15 25  1  1  0  0  0
 26  7  1  0  0  0  0
 26 15  1  0  0  0  0
 27 12  1  0  0  0  0
 27 16  1  0  0  0  0
 13 28  1  1  0  0  0
 16 28  1  1  0  0  0
M  END

HMDB0060470
     RDKit          3D
dermatan L-iduronate
 55 56  0  0  0  0  0  0  0  0999 V2000
   -3.0819    3.1453    0.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0814    2.1855    0.5472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5635    0.9297    0.1326 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5147    0.1441    1.3020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6797   -1.1678    0.9390 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1226   -2.0151    2.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2866   -3.3431    1.7590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3246   -1.6698    0.4458 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5485   -1.8905    1.5783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6399   -0.5679   -0.3787 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1497    0.1435    0.4820 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5150    0.0887    0.2282 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2035   -0.5686    1.2369 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5468   -0.6580    1.1054 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8751   -1.7568    0.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9687   -2.4393   -0.3780 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1805   -2.0901   -0.1765 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2335    0.5871    0.6121 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6930    0.3736    0.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5119    1.2308   -0.5375 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0571    2.4535   -0.8612 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0651    1.4484   -0.0680 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3922    2.0272   -1.1146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6962    0.3548   -0.9646 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4629   -0.3098   -1.9930 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4461    0.1618   -2.6285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0863   -0.7302   -3.6611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0090    1.4112   -2.4872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6827    4.1165    0.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5280    3.2251   -0.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8660    2.8693    1.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6148    1.0409   -0.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4661   -1.2542    0.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1063   -1.6556    2.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3407   -1.9801    2.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0718   -3.7695    2.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4078   -2.6037   -0.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4534   -2.8229    1.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0644   -1.0573   -1.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6495   -0.5395   -0.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9975   -0.9750    2.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6671   -2.7406    0.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1756    1.3212    1.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0950   -0.3449    1.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8937    0.0673   -0.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2159    1.3420    0.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5149    0.6052   -1.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5838    2.8529   -0.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1245    2.1025    0.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8127    2.8469   -1.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1662    1.1947   -1.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5299   -0.7078   -4.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1385   -1.7589   -3.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1396   -0.4340   -3.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0021    1.5813   -2.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 14 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 10 24  1  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 26 28  1  0
 24  3  1  0
 22 12  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  6
  5 33  1  6
  6 34  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  6
  9 38  1  0
 10 39  1  6
 12 40  1  6
 14 41  1  1
 17 42  1  0
 18 43  1  1
 19 44  1  0
 19 45  1  0
 19 46  1  0
 20 47  1  6
 21 48  1  0
 22 49  1  1
 23 50  1  0
 24 51  1  6
 27 52  1  0
 27 53  1  0
 27 54  1  0
 28 55  1  0
M  END


  Mrv0541 05161318232D          

 28 29  0  0  0  0            999 V2000
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  6  0  0  0
  6  2  1  4  0  0  0
  7  4  1  1  0  0  0
  9  5  1  0  0  0  0
 10  7  1  0  0  0  0
 11  9  1  0  0  0  0
 12  5  1  0  0  0  0
 13  8  1  0  0  0  0
 13 10  1  0  0  0  0
 12 14  1  6  0  0  0
 15  8  1  0  0  0  0
 16 11  1  0  0  0  0
 17  6  2  0  0  0  0
  8 17  1  6  0  0  0
 18  4  1  0  0  0  0
 19  6  1  0  0  0  0
  9 20  1  1  0  0  0
 10 21  1  1  0  0  0
 11 22  1  6  0  0  0
 23 14  2  0  0  0  0
 24 14  1  0  0  0  0
 25  3  1  0  0  0  0
 15 25  1  1  0  0  0
 26  7  1  0  0  0  0
 26 15  1  0  0  0  0
 27 12  1  0  0  0  0
 27 16  1  0  0  0  0
 13 28  1  1  0  0  0
 16 28  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0060470

> <DATABASE_NAME>
hmdb

> <SMILES>
CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H]([C@@H](C)[C@H](O)[C@H]2O)C(O)=O)[C@H]1N=C(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C16H27NO11/c1-5-9(20)11(22)16(27-12(5)14(23)24)28-13-8(17-6(2)19)15(25-3)26-7(4-18)10(13)21/h5,7-13,15-16,18,20-22H,4H2,1-3H3,(H,17,19)(H,23,24)/t5-,7+,8+,9-,10-,11+,12+,13+,15+,16-/m0/s1

> <INCHI_KEY>
CQQZQIXOOJJXET-XRJMVXHISA-N

> <FORMULA>
C16H27NO11

> <MOLECULAR_WEIGHT>
409.3857

> <EXACT_MASS>
409.158410711

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
38.712840186291956

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4S,5R,6R)-4,5-dihydroxy-6-{[(2R,3R,4R,5R,6R)-3-hydroxy-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy}-3-methyloxane-2-carboxylic acid

> <ALOGPS_LOGP>
-1.96

> <JCHEM_LOGP>
-2.156606643846826

> <ALOGPS_LOGS>
-0.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.267481971751091

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2280610772210734

> <JCHEM_PKA_STRONGEST_BASIC>
1.3744597356385773

> <JCHEM_POLAR_SURFACE_AREA>
187.72999999999996

> <JCHEM_REFRACTIVITY>
87.89760000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.48e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4S,5R,6R)-4,5-dihydroxy-6-{[(2R,3R,4R,5R,6R)-3-hydroxy-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy}-3-methyloxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060470
     RDKit          3D
dermatan L-iduronate
 55 56  0  0  0  0  0  0  0  0999 V2000
   -3.0819    3.1453    0.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0814    2.1855    0.5472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5635    0.9297    0.1326 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5147    0.1441    1.3020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6797   -1.1678    0.9390 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1226   -2.0151    2.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2866   -3.3431    1.7590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3246   -1.6698    0.4458 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5485   -1.8905    1.5783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6399   -0.5679   -0.3787 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1497    0.1435    0.4820 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5150    0.0887    0.2282 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2035   -0.5686    1.2369 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5468   -0.6580    1.1054 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8751   -1.7568    0.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9687   -2.4393   -0.3780 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1805   -2.0901   -0.1765 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2335    0.5871    0.6121 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6930    0.3736    0.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5119    1.2308   -0.5375 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0571    2.4535   -0.8612 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0651    1.4484   -0.0680 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3922    2.0272   -1.1146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6962    0.3548   -0.9646 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4629   -0.3098   -1.9930 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4461    0.1618   -2.6285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0863   -0.7302   -3.6611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0090    1.4112   -2.4872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6827    4.1165    0.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5280    3.2251   -0.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8660    2.8693    1.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6148    1.0409   -0.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4661   -1.2542    0.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1063   -1.6556    2.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3407   -1.9801    2.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0718   -3.7695    2.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4078   -2.6037   -0.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4534   -2.8229    1.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0644   -1.0573   -1.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6495   -0.5395   -0.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9975   -0.9750    2.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6671   -2.7406    0.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1756    1.3212    1.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0950   -0.3449    1.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8937    0.0673   -0.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2159    1.3420    0.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5149    0.6052   -1.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5838    2.8529   -0.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1245    2.1025    0.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8127    2.8469   -1.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1662    1.1947   -1.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5299   -0.7078   -4.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1385   -1.7589   -3.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1396   -0.4340   -3.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0021    1.5813   -2.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 14 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 10 24  1  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 26 28  1  0
 24  3  1  0
 22 12  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  6
  5 33  1  6
  6 34  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  6
  9 38  1  0
 10 39  1  6
 12 40  1  6
 14 41  1  1
 17 42  1  0
 18 43  1  1
 19 44  1  0
 19 45  1  0
 19 46  1  0
 20 47  1  6
 21 48  1  0
 22 49  1  1
 23 50  1  0
 24 51  1  6
 27 52  1  0
 27 53  1  0
 27 54  1  0
 28 55  1  0
M  END

HEADER    PROTEIN                                 16-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-MAY-13         0                                  
HETATM    1  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      -1.334  -6.930   0.000  0.00  0.00           N+0
HETATM   18  O   UNK     0       4.001 -11.550   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2    6                                                            
CONECT    3   25                                                            
CONECT    4    7   18                                                       
CONECT    5    1    9   12                                                  
CONECT    6    2   17   19                                                  
CONECT    7    4   10   26                                                  
CONECT    8   13   15   17                                                  
CONECT    9    5   11   20                                                  
CONECT   10    7   13   21                                                  
CONECT   11    9   16   22                                                  
CONECT   12    5   14   27                                                  
CONECT   13    8   10   28                                                  
CONECT   14   12   23   24                                                  
CONECT   15    8   25   26                                                  
CONECT   16   11   27   28                                                  
CONECT   17    6    8                                                       
CONECT   18    4                                                            
CONECT   19    6                                                            
CONECT   20    9                                                            
CONECT   21   10                                                            
CONECT   22   11                                                            
CONECT   23   14                                                            
CONECT   24   14                                                            
CONECT   25    3   15                                                       
CONECT   26    7   15                                                       
CONECT   27   12   16                                                       
CONECT   28   13   16                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   58    0
END

COMPND    HMDB0060470
HETATM    1  C1  UNL     1      -3.082   3.145   0.505  1.00  0.00           C  
HETATM    2  O1  UNL     1      -2.081   2.185   0.547  1.00  0.00           O  
HETATM    3  C2  UNL     1      -2.563   0.930   0.133  1.00  0.00           C  
HETATM    4  O2  UNL     1      -2.515   0.144   1.302  1.00  0.00           O  
HETATM    5  C3  UNL     1      -2.680  -1.168   0.939  1.00  0.00           C  
HETATM    6  C4  UNL     1      -3.123  -2.015   2.140  1.00  0.00           C  
HETATM    7  O3  UNL     1      -3.287  -3.343   1.759  1.00  0.00           O  
HETATM    8  C5  UNL     1      -1.325  -1.670   0.446  1.00  0.00           C  
HETATM    9  O4  UNL     1      -0.548  -1.890   1.578  1.00  0.00           O  
HETATM   10  C6  UNL     1      -0.640  -0.568  -0.379  1.00  0.00           C  
HETATM   11  O5  UNL     1       0.150   0.143   0.482  1.00  0.00           O  
HETATM   12  C7  UNL     1       1.515   0.089   0.228  1.00  0.00           C  
HETATM   13  O6  UNL     1       2.203  -0.569   1.237  1.00  0.00           O  
HETATM   14  C8  UNL     1       3.547  -0.658   1.105  1.00  0.00           C  
HETATM   15  C9  UNL     1       3.875  -1.757   0.161  1.00  0.00           C  
HETATM   16  O7  UNL     1       2.969  -2.439  -0.378  1.00  0.00           O  
HETATM   17  O8  UNL     1       5.181  -2.090  -0.176  1.00  0.00           O  
HETATM   18  C10 UNL     1       4.234   0.587   0.612  1.00  0.00           C  
HETATM   19  C11 UNL     1       5.693   0.374   0.334  1.00  0.00           C  
HETATM   20  C12 UNL     1       3.512   1.231  -0.538  1.00  0.00           C  
HETATM   21  O9  UNL     1       4.057   2.453  -0.861  1.00  0.00           O  
HETATM   22  C13 UNL     1       2.065   1.448  -0.068  1.00  0.00           C  
HETATM   23  O10 UNL     1       1.392   2.027  -1.115  1.00  0.00           O  
HETATM   24  C14 UNL     1      -1.696   0.355  -0.965  1.00  0.00           C  
HETATM   25  N1  UNL     1      -2.463  -0.310  -1.993  1.00  0.00           N  
HETATM   26  C15 UNL     1      -3.446   0.162  -2.629  1.00  0.00           C  
HETATM   27  C16 UNL     1      -4.086  -0.730  -3.661  1.00  0.00           C  
HETATM   28  O11 UNL     1      -4.009   1.411  -2.487  1.00  0.00           O  
HETATM   29  H1  UNL     1      -2.683   4.116   0.834  1.00  0.00           H  
HETATM   30  H2  UNL     1      -3.528   3.225  -0.485  1.00  0.00           H  
HETATM   31  H3  UNL     1      -3.866   2.869   1.269  1.00  0.00           H  
HETATM   32  H4  UNL     1      -3.615   1.041  -0.121  1.00  0.00           H  
HETATM   33  H5  UNL     1      -3.466  -1.254   0.192  1.00  0.00           H  
HETATM   34  H6  UNL     1      -4.106  -1.656   2.479  1.00  0.00           H  
HETATM   35  H7  UNL     1      -2.341  -1.980   2.898  1.00  0.00           H  
HETATM   36  H8  UNL     1      -4.072  -3.769   2.202  1.00  0.00           H  
HETATM   37  H9  UNL     1      -1.408  -2.604  -0.120  1.00  0.00           H  
HETATM   38  H10 UNL     1      -0.453  -2.823   1.828  1.00  0.00           H  
HETATM   39  H11 UNL     1      -0.064  -1.057  -1.162  1.00  0.00           H  
HETATM   40  H12 UNL     1       1.649  -0.540  -0.676  1.00  0.00           H  
HETATM   41  H13 UNL     1       3.998  -0.975   2.091  1.00  0.00           H  
HETATM   42  H14 UNL     1       5.667  -2.741   0.408  1.00  0.00           H  
HETATM   43  H15 UNL     1       4.176   1.321   1.467  1.00  0.00           H  
HETATM   44  H16 UNL     1       6.095  -0.345   1.084  1.00  0.00           H  
HETATM   45  H17 UNL     1       5.894   0.067  -0.711  1.00  0.00           H  
HETATM   46  H18 UNL     1       6.216   1.342   0.535  1.00  0.00           H  
HETATM   47  H19 UNL     1       3.515   0.605  -1.449  1.00  0.00           H  
HETATM   48  H20 UNL     1       4.584   2.853  -0.144  1.00  0.00           H  
HETATM   49  H21 UNL     1       2.124   2.103   0.825  1.00  0.00           H  
HETATM   50  H22 UNL     1       1.813   2.847  -1.461  1.00  0.00           H  
HETATM   51  H23 UNL     1      -1.166   1.195  -1.445  1.00  0.00           H  
HETATM   52  H24 UNL     1      -3.530  -0.708  -4.609  1.00  0.00           H  
HETATM   53  H25 UNL     1      -4.139  -1.759  -3.210  1.00  0.00           H  
HETATM   54  H26 UNL     1      -5.140  -0.434  -3.845  1.00  0.00           H  
HETATM   55  H27 UNL     1      -5.002   1.581  -2.399  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3
CONECT    3    4   24   32
CONECT    4    5
CONECT    5    6    8   33
CONECT    6    7   34   35
CONECT    7   36
CONECT    8    9   10   37
CONECT    9   38
CONECT   10   11   24   39
CONECT   11   12
CONECT   12   13   22   40
CONECT   13   14
CONECT   14   15   18   41
CONECT   15   16   16   17
CONECT   17   42
CONECT   18   19   20   43
CONECT   19   44   45   46
CONECT   20   21   22   47
CONECT   21   48
CONECT   22   23   49
CONECT   23   50
CONECT   24   25   51
CONECT   25   26   26
CONECT   26   27   28
CONECT   27   52   53   54
CONECT   28   55
END

HMDB0060470
     RDKit          3D
dermatan L-iduronate
 55 56  0  0  0  0  0  0  0  0999 V2000
   -3.0819    3.1453    0.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0814    2.1855    0.5472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5635    0.9297    0.1326 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5147    0.1441    1.3020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6797   -1.1678    0.9390 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1226   -2.0151    2.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2866   -3.3431    1.7590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3246   -1.6698    0.4458 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5485   -1.8905    1.5783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6399   -0.5679   -0.3787 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1497    0.1435    0.4820 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5150    0.0887    0.2282 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2035   -0.5686    1.2369 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5468   -0.6580    1.1054 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8751   -1.7568    0.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9687   -2.4393   -0.3780 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1805   -2.0901   -0.1765 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2335    0.5871    0.6121 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6930    0.3736    0.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5119    1.2308   -0.5375 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0571    2.4535   -0.8612 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0651    1.4484   -0.0680 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3922    2.0272   -1.1146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6962    0.3548   -0.9646 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4629   -0.3098   -1.9930 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4461    0.1618   -2.6285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0863   -0.7302   -3.6611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0090    1.4112   -2.4872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6827    4.1165    0.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5280    3.2251   -0.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8660    2.8693    1.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6148    1.0409   -0.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4661   -1.2542    0.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1063   -1.6556    2.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3407   -1.9801    2.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0718   -3.7695    2.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4078   -2.6037   -0.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4534   -2.8229    1.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0644   -1.0573   -1.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6495   -0.5395   -0.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9975   -0.9750    2.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6671   -2.7406    0.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1756    1.3212    1.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0950   -0.3449    1.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8937    0.0673   -0.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2159    1.3420    0.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5149    0.6052   -1.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5838    2.8529   -0.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1245    2.1025    0.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8127    2.8469   -1.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1662    1.1947   -1.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5299   -0.7078   -4.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1385   -1.7589   -3.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1396   -0.4340   -3.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0021    1.5813   -2.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 14 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 10 24  1  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 26 28  1  0
 24  3  1  0
 22 12  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  6
  5 33  1  6
  6 34  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  6
  9 38  1  0
 10 39  1  6
 12 40  1  6
 14 41  1  1
 17 42  1  0
 18 43  1  1
 19 44  1  0
 19 45  1  0
 19 46  1  0
 20 47  1  6
 21 48  1  0
 22 49  1  1
 23 50  1  0
 24 51  1  6
 27 52  1  0
 27 53  1  0
 27 54  1  0
 28 55  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Dermatan L-iduronic acid	Generator

Chemical Formula

C₁₆H₂₇NO₁₁

Average Molecular Weight

409.3857

Monoisotopic Molecular Weight

409.158410711

IUPAC Name

(2R,3S,4S,5R,6R)-4,5-dihydroxy-6-{[(2R,3R,4R,5R,6R)-3-hydroxy-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy}-3-methyloxane-2-carboxylic acid

Traditional Name

(2R,3S,4S,5R,6R)-4,5-dihydroxy-6-{[(2R,3R,4R,5R,6R)-3-hydroxy-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy}-3-methyloxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H]([C@@H](C)[C@H](O)[C@H]2O)C(O)=O)[C@H]1N=C(C)O

InChI Identifier

InChI=1S/C16H27NO11/c1-5-9(20)11(22)16(27-12(5)14(23)24)28-13-8(17-6(2)19)15(25-3)26-7(4-18)10(13)21/h5,7-13,15-16,18,20-22H,4H2,1-3H3,(H,17,19)(H,23,24)/t5-,7+,8+,9-,10-,11+,12+,13+,15+,16-/m0/s1

InChI Key

CQQZQIXOOJJXET-XRJMVXHISA-N

Chemical Taxonomy

Description

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

N-acyl-alpha-hexosamine
Glucuronic acid or derivatives
Glycosyl compound
O-glycosyl compound
Monosaccharide
Oxane
Pyran
Secondary alcohol
Acetal
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Oxacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organonitrogen compound
Alcohol
Primary alcohol
Organic nitrogen compound
Organopnictogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0060470)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	54.8 g/L	ALOGPS
logP	-2	ALOGPS
logP	-2.2	ChemAxon
logS	-0.87	ALOGPS
pKa (Strongest Acidic)	3.23	ChemAxon
pKa (Strongest Basic)	1.37	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	187.73 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	87.9 m³·mol⁻¹	ChemAxon
Polarizability	38.71 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	191.124	31661259
DarkChem	[M-H]-	183.959	31661259
DeepCCS	[M+H]+	192.655	30932474
DeepCCS	[M-H]-	190.83	30932474
DeepCCS	[M-2H]-	224.323	30932474
DeepCCS	[M+Na]+	198.261	30932474
AllCCS	[M+H]+	192.3	32859911
AllCCS	[M+H-H2O]+	189.9	32859911
AllCCS	[M+NH4]+	194.5	32859911
AllCCS	[M+Na]+	195.1	32859911
AllCCS	[M-H]-	192.5	32859911
AllCCS	[M+Na-2H]-	192.9	32859911
AllCCS	[M+HCOO]-	193.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	1.64 minutes	32390414
Predicted by Siyang on May 30, 2022	9.6915 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	7.95 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	937.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	201.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	64.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	168.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	53.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	282.3 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	287.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	601.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	600.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	113.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	838.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	216.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	221.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	421.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	317.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	264.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
dermatan L-iduronate	CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H]([C@@H](C)[C@H](O)[C@H]2O)C(O)=O)[C@H]1N=C(C)O	4270.6	Standard polar	33892256
dermatan L-iduronate	CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H]([C@@H](C)[C@H](O)[C@H]2O)C(O)=O)[C@H]1N=C(C)O	3040.5	Standard non polar	33892256
dermatan L-iduronate	CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H]([C@@H](C)[C@H](O)[C@H]2O)C(O)=O)[C@H]1N=C(C)O	3057.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
dermatan L-iduronate,1TMS,isomer #1	CO[C@@H]1O[C@H](CO[Si](C)(C)C)[C@H](O)[C@H](O[C@@H]2O[C@@H](C(=O)O)[C@@H](C)[C@H](O)[C@H]2O)[C@H]1N=C(C)O	2847.5	Semi standard non polar	33892256
dermatan L-iduronate,1TMS,isomer #2	CO[C@@H]1O[C@H](CO)[C@H](O[Si](C)(C)C)[C@H](O[C@@H]2O[C@@H](C(=O)O)[C@@H](C)[C@H](O)[C@H]2O)[C@H]1N=C(C)O	2844.6	Semi standard non polar	33892256
dermatan L-iduronate,1TMS,isomer #3	CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@@H](C(=O)O)[C@@H](C)[C@H](O[Si](C)(C)C)[C@H]2O)[C@H]1N=C(C)O	2850.7	Semi standard non polar	33892256
dermatan L-iduronate,1TMS,isomer #4	CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@@H](C(=O)O)[C@@H](C)[C@H](O)[C@H]2O[Si](C)(C)C)[C@H]1N=C(C)O	2845.5	Semi standard non polar	33892256
dermatan L-iduronate,1TMS,isomer #5	CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@@H](C(=O)O[Si](C)(C)C)[C@@H](C)[C@H](O)[C@H]2O)[C@H]1N=C(C)O	2836.7	Semi standard non polar	33892256
dermatan L-iduronate,1TMS,isomer #6	CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@@H](C(=O)O)[C@@H](C)[C@H](O)[C@H]2O)[C@H]1N=C(C)O[Si](C)(C)C	2909.0	Semi standard non polar	33892256
dermatan L-iduronate,2TMS,isomer #1	CO[C@@H]1O[C@H](CO[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O[C@@H]2O[C@@H](C(=O)O)[C@@H](C)[C@H](O)[C@H]2O)[C@H]1N=C(C)O	2799.9	Semi standard non polar	33892256
dermatan L-iduronate,2TMS,isomer #10	CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@@H](C(=O)O[Si](C)(C)C)[C@@H](C)[C@H](O[Si](C)(C)C)[C@H]2O)[C@H]1N=C(C)O	2791.7	Semi standard non polar	33892256
dermatan L-iduronate,2TMS,isomer #11	CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@@H](C(=O)O)[C@@H](C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)[C@H]1N=C(C)O	2804.8	Semi standard non polar	33892256
dermatan L-iduronate,2TMS,isomer #12	CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@@H](C(=O)O)[C@@H](C)[C@H](O[Si](C)(C)C)[C@H]2O)[C@H]1N=C(C)O[Si](C)(C)C	2850.5	Semi standard non polar	33892256
dermatan L-iduronate,2TMS,isomer #13	CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@@H](C(=O)O[Si](C)(C)C)[C@@H](C)[C@H](O)[C@H]2O[Si](C)(C)C)[C@H]1N=C(C)O	2798.4	Semi standard non polar	33892256
dermatan L-iduronate,2TMS,isomer #14	CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@@H](C(=O)O)[C@@H](C)[C@H](O)[C@H]2O[Si](C)(C)C)[C@H]1N=C(C)O[Si](C)(C)C	2857.3	Semi standard non polar	33892256
dermatan L-iduronate,2TMS,isomer #15	CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@@H](C(=O)O[Si](C)(C)C)[C@@H](C)[C@H](O)[C@H]2O)[C@H]1N=C(C)O[Si](C)(C)C	2816.6	Semi standard non polar	33892256
dermatan L-iduronate,2TMS,isomer #2	CO[C@@H]1O[C@H](CO[Si](C)(C)C)[C@H](O)[C@H](O[C@@H]2O[C@@H](C(=O)O[Si](C)(C)C)[C@@H](C)[C@H](O)[C@H]2O)[C@H]1N=C(C)O	2795.8	Semi standard non polar	33892256
dermatan L-iduronate,2TMS,isomer #3	CO[C@@H]1O[C@H](CO[Si](C)(C)C)[C@H](O)[C@H](O[C@@H]2O[C@@H](C(=O)O)[C@@H](C)[C@H](O[Si](C)(C)C)[C@H]2O)[C@H]1N=C(C)O	2815.5	Semi standard non polar	33892256
dermatan L-iduronate,2TMS,isomer #4	CO[C@@H]1O[C@H](CO[Si](C)(C)C)[C@H](O)[C@H](O[C@@H]2O[C@@H](C(=O)O)[C@@H](C)[C@H](O)[C@H]2O[Si](C)(C)C)[C@H]1N=C(C)O	2814.3	Semi standard non polar	33892256
dermatan L-iduronate,2TMS,isomer #5	CO[C@@H]1O[C@H](CO[Si](C)(C)C)[C@H](O)[C@H](O[C@@H]2O[C@@H](C(=O)O)[C@@H](C)[C@H](O)[C@H]2O)[C@H]1N=C(C)O[Si](C)(C)C	2841.6	Semi standard non polar	33892256
dermatan L-iduronate,2TMS,isomer #6	CO[C@@H]1O[C@H](CO)[C@H](O[Si](C)(C)C)[C@H](O[C@@H]2O[C@@H](C(=O)O[Si](C)(C)C)[C@@H](C)[C@H](O)[C@H]2O)[C@H]1N=C(C)O	2777.0	Semi standard non polar	33892256
dermatan L-iduronate,2TMS,isomer #7	CO[C@@H]1O[C@H](CO)[C@H](O[Si](C)(C)C)[C@H](O[C@@H]2O[C@@H](C(=O)O)[C@@H](C)[C@H](O[Si](C)(C)C)[C@H]2O)[C@H]1N=C(C)O	2802.5	Semi standard non polar	33892256
dermatan L-iduronate,2TMS,isomer #8	CO[C@@H]1O[C@H](CO)[C@H](O[Si](C)(C)C)[C@H](O[C@@H]2O[C@@H](C(=O)O)[C@@H](C)[C@H](O)[C@H]2O[Si](C)(C)C)[C@H]1N=C(C)O	2796.0	Semi standard non polar	33892256
dermatan L-iduronate,2TMS,isomer #9	CO[C@@H]1O[C@H](CO)[C@H](O[Si](C)(C)C)[C@H](O[C@@H]2O[C@@H](C(=O)O)[C@@H](C)[C@H](O)[C@H]2O)[C@H]1N=C(C)O[Si](C)(C)C	2821.8	Semi standard non polar	33892256
dermatan L-iduronate,3TMS,isomer #1	CO[C@@H]1O[C@H](CO[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O[C@@H]2O[C@@H](C(=O)O[Si](C)(C)C)[C@@H](C)[C@H](O)[C@H]2O)[C@H]1N=C(C)O	2761.3	Semi standard non polar	33892256
dermatan L-iduronate,3TMS,isomer #10	CO[C@@H]1O[C@H](CO[Si](C)(C)C)[C@H](O)[C@H](O[C@@H]2O[C@@H](C(=O)O)[C@@H](C)[C@H](O)[C@H]2O[Si](C)(C)C)[C@H]1N=C(C)O[Si](C)(C)C	2795.5	Semi standard non polar	33892256
dermatan L-iduronate,3TMS,isomer #11	CO[C@@H]1O[C@H](CO)[C@H](O[Si](C)(C)C)[C@H](O[C@@H]2O[C@@H](C(=O)O[Si](C)(C)C)[C@@H](C)[C@H](O[Si](C)(C)C)[C@H]2O)[C@H]1N=C(C)O	2782.4	Semi standard non polar	33892256
dermatan L-iduronate,3TMS,isomer #12	CO[C@@H]1O[C@H](CO)[C@H](O[Si](C)(C)C)[C@H](O[C@@H]2O[C@@H](C(=O)O[Si](C)(C)C)[C@@H](C)[C@H](O)[C@H]2O[Si](C)(C)C)[C@H]1N=C(C)O	2768.0	Semi standard non polar	33892256
dermatan L-iduronate,3TMS,isomer #13	CO[C@@H]1O[C@H](CO)[C@H](O[Si](C)(C)C)[C@H](O[C@@H]2O[C@@H](C(=O)O[Si](C)(C)C)[C@@H](C)[C@H](O)[C@H]2O)[C@H]1N=C(C)O[Si](C)(C)C	2733.9	Semi standard non polar	33892256
dermatan L-iduronate,3TMS,isomer #14	CO[C@@H]1O[C@H](CO)[C@H](O[Si](C)(C)C)[C@H](O[C@@H]2O[C@@H](C(=O)O)[C@@H](C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)[C@H]1N=C(C)O	2771.9	Semi standard non polar	33892256
dermatan L-iduronate,3TMS,isomer #15	CO[C@@H]1O[C@H](CO)[C@H](O[Si](C)(C)C)[C@H](O[C@@H]2O[C@@H](C(=O)O)[C@@H](C)[C@H](O[Si](C)(C)C)[C@H]2O)[C@H]1N=C(C)O[Si](C)(C)C	2782.3	Semi standard non polar	33892256
dermatan L-iduronate,3TMS,isomer #16	CO[C@@H]1O[C@H](CO)[C@H](O[Si](C)(C)C)[C@H](O[C@@H]2O[C@@H](C(=O)O)[C@@H](C)[C@H](O)[C@H]2O[Si](C)(C)C)[C@H]1N=C(C)O[Si](C)(C)C	2765.2	Semi standard non polar	33892256
dermatan L-iduronate,3TMS,isomer #17	CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@@H](C(=O)O[Si](C)(C)C)[C@@H](C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)[C@H]1N=C(C)O	2787.4	Semi standard non polar	33892256
dermatan L-iduronate,3TMS,isomer #18	CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@@H](C(=O)O[Si](C)(C)C)[C@@H](C)[C@H](O[Si](C)(C)C)[C@H]2O)[C@H]1N=C(C)O[Si](C)(C)C	2787.1	Semi standard non polar	33892256
dermatan L-iduronate,3TMS,isomer #19	CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@@H](C(=O)O)[C@@H](C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)[C@H]1N=C(C)O[Si](C)(C)C	2785.0	Semi standard non polar	33892256
dermatan L-iduronate,3TMS,isomer #2	CO[C@@H]1O[C@H](CO[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O[C@@H]2O[C@@H](C(=O)O)[C@@H](C)[C@H](O[Si](C)(C)C)[C@H]2O)[C@H]1N=C(C)O	2802.0	Semi standard non polar	33892256
dermatan L-iduronate,3TMS,isomer #20	CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@@H](C(=O)O[Si](C)(C)C)[C@@H](C)[C@H](O)[C@H]2O[Si](C)(C)C)[C@H]1N=C(C)O[Si](C)(C)C	2780.4	Semi standard non polar	33892256
dermatan L-iduronate,3TMS,isomer #3	CO[C@@H]1O[C@H](CO[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O[C@@H]2O[C@@H](C(=O)O)[C@@H](C)[C@H](O)[C@H]2O[Si](C)(C)C)[C@H]1N=C(C)O	2786.1	Semi standard non polar	33892256
dermatan L-iduronate,3TMS,isomer #4	CO[C@@H]1O[C@H](CO[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O[C@@H]2O[C@@H](C(=O)O)[C@@H](C)[C@H](O)[C@H]2O)[C@H]1N=C(C)O[Si](C)(C)C	2760.1	Semi standard non polar	33892256
dermatan L-iduronate,3TMS,isomer #5	CO[C@@H]1O[C@H](CO[Si](C)(C)C)[C@H](O)[C@H](O[C@@H]2O[C@@H](C(=O)O[Si](C)(C)C)[C@@H](C)[C@H](O[Si](C)(C)C)[C@H]2O)[C@H]1N=C(C)O	2806.7	Semi standard non polar	33892256
dermatan L-iduronate,3TMS,isomer #6	CO[C@@H]1O[C@H](CO[Si](C)(C)C)[C@H](O)[C@H](O[C@@H]2O[C@@H](C(=O)O[Si](C)(C)C)[C@@H](C)[C@H](O)[C@H]2O[Si](C)(C)C)[C@H]1N=C(C)O	2801.9	Semi standard non polar	33892256
dermatan L-iduronate,3TMS,isomer #7	CO[C@@H]1O[C@H](CO[Si](C)(C)C)[C@H](O)[C@H](O[C@@H]2O[C@@H](C(=O)O[Si](C)(C)C)[C@@H](C)[C@H](O)[C@H]2O)[C@H]1N=C(C)O[Si](C)(C)C	2768.7	Semi standard non polar	33892256
dermatan L-iduronate,3TMS,isomer #8	CO[C@@H]1O[C@H](CO[Si](C)(C)C)[C@H](O)[C@H](O[C@@H]2O[C@@H](C(=O)O)[C@@H](C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)[C@H]1N=C(C)O	2795.2	Semi standard non polar	33892256
dermatan L-iduronate,3TMS,isomer #9	CO[C@@H]1O[C@H](CO[Si](C)(C)C)[C@H](O)[C@H](O[C@@H]2O[C@@H](C(=O)O)[C@@H](C)[C@H](O[Si](C)(C)C)[C@H]2O)[C@H]1N=C(C)O[Si](C)(C)C	2799.7	Semi standard non polar	33892256
dermatan L-iduronate,4TMS,isomer #1	CO[C@@H]1O[C@H](CO[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O[C@@H]2O[C@@H](C(=O)O[Si](C)(C)C)[C@@H](C)[C@H](O[Si](C)(C)C)[C@H]2O)[C@H]1N=C(C)O	2789.2	Semi standard non polar	33892256
dermatan L-iduronate,4TMS,isomer #10	CO[C@@H]1O[C@H](CO[Si](C)(C)C)[C@H](O)[C@H](O[C@@H]2O[C@@H](C(=O)O)[C@@H](C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)[C@H]1N=C(C)O[Si](C)(C)C	2746.0	Semi standard non polar	33892256
dermatan L-iduronate,4TMS,isomer #11	CO[C@@H]1O[C@H](CO)[C@H](O[Si](C)(C)C)[C@H](O[C@@H]2O[C@@H](C(=O)O[Si](C)(C)C)[C@@H](C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)[C@H]1N=C(C)O	2755.1	Semi standard non polar	33892256
dermatan L-iduronate,4TMS,isomer #12	CO[C@@H]1O[C@H](CO)[C@H](O[Si](C)(C)C)[C@H](O[C@@H]2O[C@@H](C(=O)O[Si](C)(C)C)[C@@H](C)[C@H](O[Si](C)(C)C)[C@H]2O)[C@H]1N=C(C)O[Si](C)(C)C	2746.4	Semi standard non polar	33892256
dermatan L-iduronate,4TMS,isomer #13	CO[C@@H]1O[C@H](CO)[C@H](O[Si](C)(C)C)[C@H](O[C@@H]2O[C@@H](C(=O)O[Si](C)(C)C)[C@@H](C)[C@H](O)[C@H]2O[Si](C)(C)C)[C@H]1N=C(C)O[Si](C)(C)C	2724.5	Semi standard non polar	33892256
dermatan L-iduronate,4TMS,isomer #14	CO[C@@H]1O[C@H](CO)[C@H](O[Si](C)(C)C)[C@H](O[C@@H]2O[C@@H](C(=O)O)[C@@H](C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)[C@H]1N=C(C)O[Si](C)(C)C	2723.7	Semi standard non polar	33892256
dermatan L-iduronate,4TMS,isomer #15	CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@@H](C(=O)O[Si](C)(C)C)[C@@H](C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)[C@H]1N=C(C)O[Si](C)(C)C	2744.4	Semi standard non polar	33892256
dermatan L-iduronate,4TMS,isomer #2	CO[C@@H]1O[C@H](CO[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O[C@@H]2O[C@@H](C(=O)O[Si](C)(C)C)[C@@H](C)[C@H](O)[C@H]2O[Si](C)(C)C)[C@H]1N=C(C)O	2778.0	Semi standard non polar	33892256
dermatan L-iduronate,4TMS,isomer #3	CO[C@@H]1O[C@H](CO[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O[C@@H]2O[C@@H](C(=O)O[Si](C)(C)C)[C@@H](C)[C@H](O)[C@H]2O)[C@H]1N=C(C)O[Si](C)(C)C	2729.2	Semi standard non polar	33892256
dermatan L-iduronate,4TMS,isomer #4	CO[C@@H]1O[C@H](CO[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O[C@@H]2O[C@@H](C(=O)O)[C@@H](C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)[C@H]1N=C(C)O	2778.8	Semi standard non polar	33892256
dermatan L-iduronate,4TMS,isomer #5	CO[C@@H]1O[C@H](CO[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O[C@@H]2O[C@@H](C(=O)O)[C@@H](C)[C@H](O[Si](C)(C)C)[C@H]2O)[C@H]1N=C(C)O[Si](C)(C)C	2756.1	Semi standard non polar	33892256
dermatan L-iduronate,4TMS,isomer #6	CO[C@@H]1O[C@H](CO[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O[C@@H]2O[C@@H](C(=O)O)[C@@H](C)[C@H](O)[C@H]2O[Si](C)(C)C)[C@H]1N=C(C)O[Si](C)(C)C	2732.2	Semi standard non polar	33892256
dermatan L-iduronate,4TMS,isomer #7	CO[C@@H]1O[C@H](CO[Si](C)(C)C)[C@H](O)[C@H](O[C@@H]2O[C@@H](C(=O)O[Si](C)(C)C)[C@@H](C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)[C@H]1N=C(C)O	2782.5	Semi standard non polar	33892256
dermatan L-iduronate,4TMS,isomer #8	CO[C@@H]1O[C@H](CO[Si](C)(C)C)[C@H](O)[C@H](O[C@@H]2O[C@@H](C(=O)O[Si](C)(C)C)[C@@H](C)[C@H](O[Si](C)(C)C)[C@H]2O)[C@H]1N=C(C)O[Si](C)(C)C	2769.6	Semi standard non polar	33892256
dermatan L-iduronate,4TMS,isomer #9	CO[C@@H]1O[C@H](CO[Si](C)(C)C)[C@H](O)[C@H](O[C@@H]2O[C@@H](C(=O)O[Si](C)(C)C)[C@@H](C)[C@H](O)[C@H]2O[Si](C)(C)C)[C@H]1N=C(C)O[Si](C)(C)C	2757.4	Semi standard non polar	33892256
dermatan L-iduronate,5TMS,isomer #1	CO[C@@H]1O[C@H](CO[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O[C@@H]2O[C@@H](C(=O)O[Si](C)(C)C)[C@@H](C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)[C@H]1N=C(C)O	2769.9	Semi standard non polar	33892256
dermatan L-iduronate,5TMS,isomer #2	CO[C@@H]1O[C@H](CO[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O[C@@H]2O[C@@H](C(=O)O[Si](C)(C)C)[C@@H](C)[C@H](O[Si](C)(C)C)[C@H]2O)[C@H]1N=C(C)O[Si](C)(C)C	2763.5	Semi standard non polar	33892256
dermatan L-iduronate,5TMS,isomer #3	CO[C@@H]1O[C@H](CO[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O[C@@H]2O[C@@H](C(=O)O[Si](C)(C)C)[C@@H](C)[C@H](O)[C@H]2O[Si](C)(C)C)[C@H]1N=C(C)O[Si](C)(C)C	2743.7	Semi standard non polar	33892256
dermatan L-iduronate,5TMS,isomer #4	CO[C@@H]1O[C@H](CO[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O[C@@H]2O[C@@H](C(=O)O)[C@@H](C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)[C@H]1N=C(C)O[Si](C)(C)C	2740.4	Semi standard non polar	33892256
dermatan L-iduronate,5TMS,isomer #5	CO[C@@H]1O[C@H](CO[Si](C)(C)C)[C@H](O)[C@H](O[C@@H]2O[C@@H](C(=O)O[Si](C)(C)C)[C@@H](C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)[C@H]1N=C(C)O[Si](C)(C)C	2746.7	Semi standard non polar	33892256
dermatan L-iduronate,5TMS,isomer #6	CO[C@@H]1O[C@H](CO)[C@H](O[Si](C)(C)C)[C@H](O[C@@H]2O[C@@H](C(=O)O[Si](C)(C)C)[C@@H](C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)[C@H]1N=C(C)O[Si](C)(C)C	2721.2	Semi standard non polar	33892256
dermatan L-iduronate,6TMS,isomer #1	CO[C@@H]1O[C@H](CO[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O[C@@H]2O[C@@H](C(=O)O[Si](C)(C)C)[C@@H](C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)[C@H]1N=C(C)O[Si](C)(C)C	2762.0	Semi standard non polar	33892256
dermatan L-iduronate,1TBDMS,isomer #1	CO[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O[C@@H]2O[C@@H](C(=O)O)[C@@H](C)[C@H](O)[C@H]2O)[C@H]1N=C(C)O	3051.4	Semi standard non polar	33892256
dermatan L-iduronate,1TBDMS,isomer #2	CO[C@@H]1O[C@H](CO)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[C@@H]2O[C@@H](C(=O)O)[C@@H](C)[C@H](O)[C@H]2O)[C@H]1N=C(C)O	3023.9	Semi standard non polar	33892256
dermatan L-iduronate,1TBDMS,isomer #3	CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@@H](C(=O)O)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)[C@H]1N=C(C)O	3048.5	Semi standard non polar	33892256
dermatan L-iduronate,1TBDMS,isomer #4	CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@@H](C(=O)O)[C@@H](C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)[C@H]1N=C(C)O	3041.2	Semi standard non polar	33892256
dermatan L-iduronate,1TBDMS,isomer #5	CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H](O)[C@H]2O)[C@H]1N=C(C)O	3056.5	Semi standard non polar	33892256
dermatan L-iduronate,1TBDMS,isomer #6	CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@@H](C(=O)O)[C@@H](C)[C@H](O)[C@H]2O)[C@H]1N=C(C)O[Si](C)(C)C(C)(C)C	3119.7	Semi standard non polar	33892256
dermatan L-iduronate,2TBDMS,isomer #1	CO[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[C@@H]2O[C@@H](C(=O)O)[C@@H](C)[C@H](O)[C@H]2O)[C@H]1N=C(C)O	3192.5	Semi standard non polar	33892256
dermatan L-iduronate,2TBDMS,isomer #10	CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)[C@H]1N=C(C)O	3214.2	Semi standard non polar	33892256
dermatan L-iduronate,2TBDMS,isomer #11	CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@@H](C(=O)O)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)[C@H]1N=C(C)O	3214.2	Semi standard non polar	33892256
dermatan L-iduronate,2TBDMS,isomer #12	CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@@H](C(=O)O)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)[C@H]1N=C(C)O[Si](C)(C)C(C)(C)C	3284.6	Semi standard non polar	33892256
dermatan L-iduronate,2TBDMS,isomer #13	CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)[C@H]1N=C(C)O	3222.3	Semi standard non polar	33892256
dermatan L-iduronate,2TBDMS,isomer #14	CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@@H](C(=O)O)[C@@H](C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)[C@H]1N=C(C)O[Si](C)(C)C(C)(C)C	3288.0	Semi standard non polar	33892256
dermatan L-iduronate,2TBDMS,isomer #15	CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H](O)[C@H]2O)[C@H]1N=C(C)O[Si](C)(C)C(C)(C)C	3260.7	Semi standard non polar	33892256
dermatan L-iduronate,2TBDMS,isomer #2	CO[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O[C@@H]2O[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H](O)[C@H]2O)[C@H]1N=C(C)O	3202.5	Semi standard non polar	33892256
dermatan L-iduronate,2TBDMS,isomer #3	CO[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O[C@@H]2O[C@@H](C(=O)O)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)[C@H]1N=C(C)O	3215.5	Semi standard non polar	33892256
dermatan L-iduronate,2TBDMS,isomer #4	CO[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O[C@@H]2O[C@@H](C(=O)O)[C@@H](C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)[C@H]1N=C(C)O	3212.8	Semi standard non polar	33892256
dermatan L-iduronate,2TBDMS,isomer #5	CO[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O[C@@H]2O[C@@H](C(=O)O)[C@@H](C)[C@H](O)[C@H]2O)[C@H]1N=C(C)O[Si](C)(C)C(C)(C)C	3257.2	Semi standard non polar	33892256
dermatan L-iduronate,2TBDMS,isomer #6	CO[C@@H]1O[C@H](CO)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[C@@H]2O[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H](O)[C@H]2O)[C@H]1N=C(C)O	3187.5	Semi standard non polar	33892256
dermatan L-iduronate,2TBDMS,isomer #7	CO[C@@H]1O[C@H](CO)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[C@@H]2O[C@@H](C(=O)O)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)[C@H]1N=C(C)O	3205.1	Semi standard non polar	33892256
dermatan L-iduronate,2TBDMS,isomer #8	CO[C@@H]1O[C@H](CO)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[C@@H]2O[C@@H](C(=O)O)[C@@H](C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)[C@H]1N=C(C)O	3198.7	Semi standard non polar	33892256
dermatan L-iduronate,2TBDMS,isomer #9	CO[C@@H]1O[C@H](CO)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[C@@H]2O[C@@H](C(=O)O)[C@@H](C)[C@H](O)[C@H]2O)[C@H]1N=C(C)O[Si](C)(C)C(C)(C)C	3240.7	Semi standard non polar	33892256
dermatan L-iduronate,3TBDMS,isomer #1	CO[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[C@@H]2O[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H](O)[C@H]2O)[C@H]1N=C(C)O	3378.2	Semi standard non polar	33892256
dermatan L-iduronate,3TBDMS,isomer #10	CO[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O[C@@H]2O[C@@H](C(=O)O)[C@@H](C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)[C@H]1N=C(C)O[Si](C)(C)C(C)(C)C	3439.3	Semi standard non polar	33892256
dermatan L-iduronate,3TBDMS,isomer #11	CO[C@@H]1O[C@H](CO)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[C@@H]2O[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)[C@H]1N=C(C)O	3390.7	Semi standard non polar	33892256
dermatan L-iduronate,3TBDMS,isomer #12	CO[C@@H]1O[C@H](CO)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[C@@H]2O[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)[C@H]1N=C(C)O	3389.4	Semi standard non polar	33892256
dermatan L-iduronate,3TBDMS,isomer #13	CO[C@@H]1O[C@H](CO)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[C@@H]2O[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H](O)[C@H]2O)[C@H]1N=C(C)O[Si](C)(C)C(C)(C)C	3392.9	Semi standard non polar	33892256
dermatan L-iduronate,3TBDMS,isomer #14	CO[C@@H]1O[C@H](CO)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[C@@H]2O[C@@H](C(=O)O)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)[C@H]1N=C(C)O	3385.9	Semi standard non polar	33892256
dermatan L-iduronate,3TBDMS,isomer #15	CO[C@@H]1O[C@H](CO)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[C@@H]2O[C@@H](C(=O)O)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)[C@H]1N=C(C)O[Si](C)(C)C(C)(C)C	3428.0	Semi standard non polar	33892256
dermatan L-iduronate,3TBDMS,isomer #16	CO[C@@H]1O[C@H](CO)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[C@@H]2O[C@@H](C(=O)O)[C@@H](C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)[C@H]1N=C(C)O[Si](C)(C)C(C)(C)C	3419.9	Semi standard non polar	33892256
dermatan L-iduronate,3TBDMS,isomer #17	CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)[C@H]1N=C(C)O	3404.2	Semi standard non polar	33892256
dermatan L-iduronate,3TBDMS,isomer #18	CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)[C@H]1N=C(C)O[Si](C)(C)C(C)(C)C	3442.8	Semi standard non polar	33892256
dermatan L-iduronate,3TBDMS,isomer #19	CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@@H](C(=O)O)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)[C@H]1N=C(C)O[Si](C)(C)C(C)(C)C	3441.7	Semi standard non polar	33892256
dermatan L-iduronate,3TBDMS,isomer #2	CO[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[C@@H]2O[C@@H](C(=O)O)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)[C@H]1N=C(C)O	3397.3	Semi standard non polar	33892256
dermatan L-iduronate,3TBDMS,isomer #20	CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)[C@H]1N=C(C)O[Si](C)(C)C(C)(C)C	3450.8	Semi standard non polar	33892256
dermatan L-iduronate,3TBDMS,isomer #3	CO[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[C@@H]2O[C@@H](C(=O)O)[C@@H](C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)[C@H]1N=C(C)O	3396.3	Semi standard non polar	33892256
dermatan L-iduronate,3TBDMS,isomer #4	CO[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[C@@H]2O[C@@H](C(=O)O)[C@@H](C)[C@H](O)[C@H]2O)[C@H]1N=C(C)O[Si](C)(C)C(C)(C)C	3397.3	Semi standard non polar	33892256
dermatan L-iduronate,3TBDMS,isomer #5	CO[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O[C@@H]2O[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)[C@H]1N=C(C)O	3404.3	Semi standard non polar	33892256
dermatan L-iduronate,3TBDMS,isomer #6	CO[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O[C@@H]2O[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)[C@H]1N=C(C)O	3409.4	Semi standard non polar	33892256
dermatan L-iduronate,3TBDMS,isomer #7	CO[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O[C@@H]2O[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H](O)[C@H]2O)[C@H]1N=C(C)O[Si](C)(C)C(C)(C)C	3421.8	Semi standard non polar	33892256
dermatan L-iduronate,3TBDMS,isomer #8	CO[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O[C@@H]2O[C@@H](C(=O)O)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)[C@H]1N=C(C)O	3393.1	Semi standard non polar	33892256
dermatan L-iduronate,3TBDMS,isomer #9	CO[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O[C@@H]2O[C@@H](C(=O)O)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)[C@H]1N=C(C)O[Si](C)(C)C(C)(C)C	3444.6	Semi standard non polar	33892256
dermatan L-iduronate,4TBDMS,isomer #1	CO[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[C@@H]2O[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)[C@H]1N=C(C)O	3572.0	Semi standard non polar	33892256
dermatan L-iduronate,4TBDMS,isomer #10	CO[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O[C@@H]2O[C@@H](C(=O)O)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)[C@H]1N=C(C)O[Si](C)(C)C(C)(C)C	3600.9	Semi standard non polar	33892256
dermatan L-iduronate,4TBDMS,isomer #11	CO[C@@H]1O[C@H](CO)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[C@@H]2O[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)[C@H]1N=C(C)O	3543.5	Semi standard non polar	33892256
dermatan L-iduronate,4TBDMS,isomer #12	CO[C@@H]1O[C@H](CO)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[C@@H]2O[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)[C@H]1N=C(C)O[Si](C)(C)C(C)(C)C	3562.9	Semi standard non polar	33892256
dermatan L-iduronate,4TBDMS,isomer #13	CO[C@@H]1O[C@H](CO)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[C@@H]2O[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)[C@H]1N=C(C)O[Si](C)(C)C(C)(C)C	3571.1	Semi standard non polar	33892256
dermatan L-iduronate,4TBDMS,isomer #14	CO[C@@H]1O[C@H](CO)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[C@@H]2O[C@@H](C(=O)O)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)[C@H]1N=C(C)O[Si](C)(C)C(C)(C)C	3569.2	Semi standard non polar	33892256
dermatan L-iduronate,4TBDMS,isomer #15	CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)[C@H]1N=C(C)O[Si](C)(C)C(C)(C)C	3581.8	Semi standard non polar	33892256
dermatan L-iduronate,4TBDMS,isomer #2	CO[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[C@@H]2O[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)[C@H]1N=C(C)O	3572.0	Semi standard non polar	33892256
dermatan L-iduronate,4TBDMS,isomer #3	CO[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[C@@H]2O[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H](O)[C@H]2O)[C@H]1N=C(C)O[Si](C)(C)C(C)(C)C	3561.7	Semi standard non polar	33892256
dermatan L-iduronate,4TBDMS,isomer #4	CO[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[C@@H]2O[C@@H](C(=O)O)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)[C@H]1N=C(C)O	3577.1	Semi standard non polar	33892256
dermatan L-iduronate,4TBDMS,isomer #5	CO[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[C@@H]2O[C@@H](C(=O)O)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)[C@H]1N=C(C)O[Si](C)(C)C(C)(C)C	3590.2	Semi standard non polar	33892256
dermatan L-iduronate,4TBDMS,isomer #6	CO[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[C@@H]2O[C@@H](C(=O)O)[C@@H](C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)[C@H]1N=C(C)O[Si](C)(C)C(C)(C)C	3588.6	Semi standard non polar	33892256
dermatan L-iduronate,4TBDMS,isomer #7	CO[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O[C@@H]2O[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)[C@H]1N=C(C)O	3582.4	Semi standard non polar	33892256
dermatan L-iduronate,4TBDMS,isomer #8	CO[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O[C@@H]2O[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)[C@H]1N=C(C)O[Si](C)(C)C(C)(C)C	3600.0	Semi standard non polar	33892256
dermatan L-iduronate,4TBDMS,isomer #9	CO[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O[C@@H]2O[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)[C@H]1N=C(C)O[Si](C)(C)C(C)(C)C	3613.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - dermatan L-iduronate GC-MS (Non-derivatized) - 70eV, Positive	splash10-004u-8429000000-ad4d2bd75ae186c566ba	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - dermatan L-iduronate GC-MS (4 TMS) - 70eV, Positive	splash10-001i-4901037000-953face800f0f03f7f5f	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - dermatan L-iduronate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - dermatan L-iduronate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - dermatan L-iduronate 10V, Positive-QTOF	splash10-00ko-0189200000-d267a593cc56460184d7	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - dermatan L-iduronate 20V, Positive-QTOF	splash10-014u-0393000000-0cfb6145407f92ebb0f2	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - dermatan L-iduronate 40V, Positive-QTOF	splash10-014u-5490000000-7885ed8627c9099e1d11	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - dermatan L-iduronate 10V, Negative-QTOF	splash10-052o-4429400000-125de07b11a07e8ca83f	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - dermatan L-iduronate 20V, Negative-QTOF	splash10-0016-9667000000-7bafd2ce33639cd6ac0e	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - dermatan L-iduronate 40V, Negative-QTOF	splash10-0a4i-9200000000-32715dfd75a390586487	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - dermatan L-iduronate 10V, Positive-QTOF	splash10-03di-0003900000-60dcb11a680da889d5e0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - dermatan L-iduronate 20V, Positive-QTOF	splash10-0cg3-1965200000-3adfd54b21d28ae6ca4b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - dermatan L-iduronate 40V, Positive-QTOF	splash10-0mvi-9431000000-10e383835c0c8a51bf56	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - dermatan L-iduronate 10V, Negative-QTOF	splash10-0a4i-0005900000-dde59d7e6e6fd5ca99d7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - dermatan L-iduronate 20V, Negative-QTOF	splash10-0a4i-4419300000-f56aefa299fba1112738	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - dermatan L-iduronate 40V, Negative-QTOF	splash10-0006-9211000000-005d84f99563f16b5598	2021-10-12	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

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131769913

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Magrane M: UniProt Knowledgebase: a hub of integrated protein data. Database (Oxford). 2011 Mar 29;2011:bar009. doi: 10.1093/database/bar009. Print 2011. [PubMed:21447597 ]

Enzymes

Enzyme Details

1. Dermatan-sulfate epimerase

General function:: Involved in chondroitin-glucuronate 5-epimerase activity
Specific function:: Converts D-glucuronic acid to L-iduronic acid (IdoUA) residues.
Gene Name:: DSE
Uniprot ID:: Q9UL01
Molecular weight:: 109772.235

Reactions

Chondroitin D-glucuronate → dermatan L-iduronate	details

Showing metabocard for dermatan L-iduronate (HMDB0060470)

MOL for HMDB0060470 (dermatan L-iduronate)

3D MOL for HMDB0060470 (dermatan L-iduronate)

3D SDF for HMDB0060470 (dermatan L-iduronate)

3D-SDF for HMDB0060470 (dermatan L-iduronate)

PDB for HMDB0060470 (dermatan L-iduronate)

3D PDB for HMDB0060470 (dermatan L-iduronate)

SMILES for HMDB0060470 (dermatan L-iduronate)

INCHI for HMDB0060470 (dermatan L-iduronate)

Structure for HMDB0060470 (dermatan L-iduronate)

3D Structure for HMDB0060470 (dermatan L-iduronate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

Reactions