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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2021-09-14 15:46:02 UTC

HMDB ID

HMDB0000843

Secondary Accession Numbers

HMDB00843

Metabolite Identification

Common Name

N-Acetylgalactosamine 4,6-disulfate

Description

N-Acetylgalactosamine 4,6-disulfate, also known as nagabs, belongs to the class of organic compounds known as acylaminosugars. These are organic compounds containing a sugar linked to a chain through N-acyl group. N-Acetylgalactosamine 4,6-disulfate has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make N-acetylgalactosamine 4,6-disulfate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on N-Acetylgalactosamine 4,6-disulfate.

Structure

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

HMDB0000843
     RDKit          3D
N-Acetylgalactosamine 4,6-disulfate
 38 38  0  0  0  0  0  0  0  0999 V2000
   -5.2946   -0.8554    0.6551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9298   -1.0263    1.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7810   -1.4455    2.3502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8219   -0.7205    0.3622 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4826   -0.8899    0.8794 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8077   -1.9698    0.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1049   -1.7032   -1.2765 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5517   -1.8748    0.3143 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0432   -0.8190   -0.4344 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5490   -0.6842   -0.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9918    0.3668   -0.9668 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6115    0.6700   -0.8559 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.8267    2.1539   -0.7646 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2763    0.1825   -2.1230 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3336   -0.0304    0.4802 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3183    0.4763   -0.2140 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1772    1.5265    0.1049 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0349    2.7840   -0.9974 S   0  0  0  0  0  6  0  0  0  0  0  0
    1.0392    2.2849   -2.4210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2749    3.5227   -0.8074 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2577    3.8878   -0.7732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7101    0.4004    0.8844 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1112    0.6014    2.1244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9765   -0.5956    1.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6989   -1.7819    0.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2809   -0.0731   -0.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9777   -0.3773   -0.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5604   -1.2629    1.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2028   -2.9598    0.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9884   -2.0789   -1.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9364   -1.1169   -1.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9901   -1.6669   -0.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6851   -0.5657    0.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9854   -0.9198    0.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2278    0.7743   -1.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0242    4.8088   -1.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4449    1.2248    0.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0445   -0.2474    2.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  2  0
 12 15  1  0
  9 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  2  0
 18 21  1  0
 16 22  1  0
 22 23  1  0
 22  5  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  4 27  1  0
  5 28  1  1
  6 29  1  0
  7 30  1  0
  9 31  1  6
 10 32  1  0
 10 33  1  0
 15 34  1  0
 16 35  1  6
 21 36  1  0
 22 37  1  6
 23 38  1  0
M  END

HMDB00843.mol
  Mrv0541 02231218462D          

 23 23  0  0  0  0            999 V2000
    1.1783   -0.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7782   -1.0601    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2031   -1.7681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0467   -1.0752    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4468   -1.7956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4716   -0.3684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0715    0.3533    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7535    0.3684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4963    1.0601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0033   -0.3245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0280   -1.7530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4542   -2.4597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4281   -1.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6966   -1.1041    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9735   -1.5028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4171   -0.7026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2965   -0.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0954   -1.8245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7461    1.7530    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4529    1.3282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0395    2.1793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3213    1.0463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1710    2.4597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  6  0  0  0
  2  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  1  0  0  0
  1 10  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  3 11  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
  6 17  1  1  0  0  0
 19 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
  9 22  1  0  0  0  0
  1  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0000843

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H15NO12S2/c1-3(10)9-5-6(11)7(21-23(16,17)18)4(20-8(5)12)2-19-22(13,14)15/h4-8,11-12H,2H2,1H3,(H,9,10)(H,13,14,15)(H,16,17,18)/t4-,5-,6-,7+,8?/m1/s1

> <INCHI_KEY>
KWDXXNWKTRGMDM-IYWGXSQHSA-N

> <FORMULA>
C8H15NO12S2

> <MOLECULAR_WEIGHT>
381.334

> <EXACT_MASS>
381.003566329

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
31.530884182076324

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3R,4R,5R)-5-acetamido-4,6-dihydroxy-2-[(sulfooxy)methyl]oxan-3-yl]oxidanesulfonic acid

> <ALOGPS_LOGP>
-2.47

> <JCHEM_LOGP>
-7.072571688140674

> <ALOGPS_LOGS>
-1.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-1.8556964810011216

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.4891012139959185

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7441856594347608

> <JCHEM_POLAR_SURFACE_AREA>
205.98999999999995

> <JCHEM_REFRACTIVITY>
67.0083

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.50e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,4R,5R)-5-acetamido-4,6-dihydroxy-2-[(sulfooxy)methyl]oxan-3-yl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0000843
     RDKit          3D
N-Acetylgalactosamine 4,6-disulfate
 38 38  0  0  0  0  0  0  0  0999 V2000
   -5.2946   -0.8554    0.6551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9298   -1.0263    1.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7810   -1.4455    2.3502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8219   -0.7205    0.3622 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4826   -0.8899    0.8794 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8077   -1.9698    0.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1049   -1.7032   -1.2765 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5517   -1.8748    0.3143 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0432   -0.8190   -0.4344 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5490   -0.6842   -0.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9918    0.3668   -0.9668 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6115    0.6700   -0.8559 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.8267    2.1539   -0.7646 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2763    0.1825   -2.1230 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3336   -0.0304    0.4802 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3183    0.4763   -0.2140 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1772    1.5265    0.1049 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0349    2.7840   -0.9974 S   0  0  0  0  0  6  0  0  0  0  0  0
    1.0392    2.2849   -2.4210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2749    3.5227   -0.8074 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2577    3.8878   -0.7732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7101    0.4004    0.8844 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1112    0.6014    2.1244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9765   -0.5956    1.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6989   -1.7819    0.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2809   -0.0731   -0.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9777   -0.3773   -0.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5604   -1.2629    1.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2028   -2.9598    0.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9884   -2.0789   -1.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9364   -1.1169   -1.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9901   -1.6669   -0.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6851   -0.5657    0.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9854   -0.9198    0.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2278    0.7743   -1.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0242    4.8088   -1.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4449    1.2248    0.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0445   -0.2474    2.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  2  0
 12 15  1  0
  9 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  2  0
 18 21  1  0
 16 22  1  0
 22 23  1  0
 22  5  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  4 27  1  0
  5 28  1  1
  6 29  1  0
  7 30  1  0
  9 31  1  6
 10 32  1  0
 10 33  1  0
 15 34  1  0
 16 35  1  6
 21 36  1  0
 22 37  1  6
 23 38  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: HMDB00843.mol                                     
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0       2.199  -0.631   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.453  -1.979   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       2.246  -3.301   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -0.087  -2.007   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.834  -3.352   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -0.880  -0.688   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.133   0.660   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.406   0.688   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.926   1.979   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       3.739  -0.606   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       3.786  -3.272   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.581  -4.591   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.532  -1.927   0.000  0.00  0.00           C+0
HETATM   14  S   UNK     0      -3.167  -2.061   0.000  0.00  0.00           S+0
HETATM   15  O   UNK     0      -1.817  -2.805   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -4.512  -1.311   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -2.420  -0.713   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -3.911  -3.406   0.000  0.00  0.00           O+0
HETATM   19  S   UNK     0      -3.259   3.272   0.000  0.00  0.00           S+0
HETATM   20  O   UNK     0      -4.579   2.479   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -1.940   4.068   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -2.466   1.953   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -4.052   4.591   0.000  0.00  0.00           O+0
CONECT    1    2   10    8                                                  
CONECT    2    1    3    4                                                  
CONECT    3    2   11                                                       
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   17                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7    1                                                       
CONECT    9    7   22                                                       
CONECT   10    1                                                            
CONECT   11   12   13    3                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   15   16   17   18                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14    6                                                       
CONECT   18   14                                                            
CONECT   19   20   21   22   23                                             
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   19    9                                                       
CONECT   23   19                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   46    0
END

COMPND    HMDB0000843
HETATM    1  C1  UNL     1      -5.295  -0.855   0.655  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.930  -1.026   1.177  1.00  0.00           C  
HETATM    3  O1  UNL     1      -3.781  -1.445   2.350  1.00  0.00           O  
HETATM    4  N1  UNL     1      -2.822  -0.721   0.362  1.00  0.00           N  
HETATM    5  C3  UNL     1      -1.483  -0.890   0.879  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.808  -1.970   0.071  1.00  0.00           C  
HETATM    7  O2  UNL     1      -1.105  -1.703  -1.276  1.00  0.00           O  
HETATM    8  O3  UNL     1       0.552  -1.875   0.314  1.00  0.00           O  
HETATM    9  C5  UNL     1       1.043  -0.819  -0.434  1.00  0.00           C  
HETATM   10  C6  UNL     1       2.549  -0.684  -0.211  1.00  0.00           C  
HETATM   11  O4  UNL     1       2.992   0.367  -0.967  1.00  0.00           O  
HETATM   12  S1  UNL     1       4.611   0.670  -0.856  1.00  0.00           S  
HETATM   13  O5  UNL     1       4.827   2.154  -0.765  1.00  0.00           O  
HETATM   14  O6  UNL     1       5.276   0.183  -2.123  1.00  0.00           O  
HETATM   15  O7  UNL     1       5.334  -0.030   0.480  1.00  0.00           O  
HETATM   16  C7  UNL     1       0.318   0.476  -0.214  1.00  0.00           C  
HETATM   17  O8  UNL     1       1.177   1.527   0.105  1.00  0.00           O  
HETATM   18  S2  UNL     1       1.035   2.784  -0.997  1.00  0.00           S  
HETATM   19  O9  UNL     1       1.039   2.285  -2.421  1.00  0.00           O  
HETATM   20  O10 UNL     1      -0.275   3.523  -0.807  1.00  0.00           O  
HETATM   21  O11 UNL     1       2.258   3.888  -0.773  1.00  0.00           O  
HETATM   22  C8  UNL     1      -0.710   0.400   0.884  1.00  0.00           C  
HETATM   23  O12 UNL     1      -0.111   0.601   2.124  1.00  0.00           O  
HETATM   24  H1  UNL     1      -5.977  -0.596   1.502  1.00  0.00           H  
HETATM   25  H2  UNL     1      -5.699  -1.782   0.192  1.00  0.00           H  
HETATM   26  H3  UNL     1      -5.281  -0.073  -0.118  1.00  0.00           H  
HETATM   27  H4  UNL     1      -2.978  -0.377  -0.600  1.00  0.00           H  
HETATM   28  H5  UNL     1      -1.560  -1.263   1.917  1.00  0.00           H  
HETATM   29  H6  UNL     1      -1.203  -2.960   0.344  1.00  0.00           H  
HETATM   30  H7  UNL     1      -1.988  -2.079  -1.516  1.00  0.00           H  
HETATM   31  H8  UNL     1       0.936  -1.117  -1.508  1.00  0.00           H  
HETATM   32  H9  UNL     1       2.990  -1.667  -0.482  1.00  0.00           H  
HETATM   33  H10 UNL     1       2.685  -0.566   0.879  1.00  0.00           H  
HETATM   34  H11 UNL     1       4.985  -0.920   0.689  1.00  0.00           H  
HETATM   35  H12 UNL     1      -0.228   0.774  -1.134  1.00  0.00           H  
HETATM   36  H13 UNL     1       2.024   4.809  -1.067  1.00  0.00           H  
HETATM   37  H14 UNL     1      -1.445   1.225   0.743  1.00  0.00           H  
HETATM   38  H15 UNL     1       0.044  -0.247   2.600  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3    3    4
CONECT    4    5   27
CONECT    5    6   22   28
CONECT    6    7    8   29
CONECT    7   30
CONECT    8    9
CONECT    9   10   16   31
CONECT   10   11   32   33
CONECT   11   12
CONECT   12   13   13   14   14
CONECT   12   15
CONECT   15   34
CONECT   16   17   22   35
CONECT   17   18
CONECT   18   19   19   20   20
CONECT   18   21
CONECT   21   36
CONECT   22   23   37
CONECT   23   38
END

HMDB0000843
     RDKit          3D
N-Acetylgalactosamine 4,6-disulfate
 38 38  0  0  0  0  0  0  0  0999 V2000
   -5.2946   -0.8554    0.6551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9298   -1.0263    1.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7810   -1.4455    2.3502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8219   -0.7205    0.3622 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4826   -0.8899    0.8794 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8077   -1.9698    0.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1049   -1.7032   -1.2765 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5517   -1.8748    0.3143 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0432   -0.8190   -0.4344 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5490   -0.6842   -0.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9918    0.3668   -0.9668 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6115    0.6700   -0.8559 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.8267    2.1539   -0.7646 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2763    0.1825   -2.1230 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3336   -0.0304    0.4802 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3183    0.4763   -0.2140 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1772    1.5265    0.1049 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0349    2.7840   -0.9974 S   0  0  0  0  0  6  0  0  0  0  0  0
    1.0392    2.2849   -2.4210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2749    3.5227   -0.8074 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2577    3.8878   -0.7732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7101    0.4004    0.8844 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1112    0.6014    2.1244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9765   -0.5956    1.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6989   -1.7819    0.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2809   -0.0731   -0.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9777   -0.3773   -0.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5604   -1.2629    1.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2028   -2.9598    0.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9884   -2.0789   -1.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9364   -1.1169   -1.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9901   -1.6669   -0.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6851   -0.5657    0.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9854   -0.9198    0.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2278    0.7743   -1.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0242    4.8088   -1.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4449    1.2248    0.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0445   -0.2474    2.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  2  0
 12 15  1  0
  9 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  2  0
 18 21  1  0
 16 22  1  0
 22 23  1  0
 22  5  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  4 27  1  0
  5 28  1  1
  6 29  1  0
  7 30  1  0
  9 31  1  6
 10 32  1  0
 10 33  1  0
 15 34  1  0
 16 35  1  6
 21 36  1  0
 22 37  1  6
 23 38  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
N-Acetylgalactosamine 4,6-disulfuric acid	Generator
N-Acetylgalactosamine 4,6-disulphate	Generator
N-Acetylgalactosamine 4,6-disulphuric acid	Generator
2-(Acetylamino)-2-deoxy-D-galactose 4,6-bis	HMDB
2-Acetamido-2-deoxy-D-galactose 4,6-bissulfate	HMDB
2-Acetamido-2-deoxy-D-galactose 4,6-bissulphate	HMDB
N-Acetyl-chondrosamine 4,6-disulfate	HMDB
N-Acetyl-chondrosamine 4,6-disulphate	HMDB
N-Acetylgalactosamine 4,6-bisulfate	HMDB
N-Acetylgalactosamine 4,6-bisulphate	HMDB
Nagabs	HMDB
N-[(3R,4R,5R,6R)-2,4-Dihydroxy-5-(sulfooxy)-6-[(sulfooxy)methyl]oxan-3-yl]ethanimidate	HMDB
N-[(3R,4R,5R,6R)-2,4-Dihydroxy-5-(sulphooxy)-6-[(sulphooxy)methyl]oxan-3-yl]ethanimidate	HMDB
N-[(3R,4R,5R,6R)-2,4-Dihydroxy-5-(sulphooxy)-6-[(sulphooxy)methyl]oxan-3-yl]ethanimidic acid	HMDB

Chemical Formula

C₈H₁₅NO₁₂S₂

Average Molecular Weight

381.334

Monoisotopic Molecular Weight

381.003566329

IUPAC Name

[(2R,3R,4R,5R)-5-acetamido-4,6-dihydroxy-2-[(sulfooxy)methyl]oxan-3-yl]oxidanesulfonic acid

Traditional Name

[(2R,3R,4R,5R)-5-acetamido-4,6-dihydroxy-2-[(sulfooxy)methyl]oxan-3-yl]oxidanesulfonic acid

CAS Registry Number

52510-51-7

SMILES

CC(=O)N[C@H]1C(O)O[C@H](COS(O)(=O)=O)[C@H](OS(O)(=O)=O)[C@@H]1O

InChI Identifier

InChI=1S/C8H15NO12S2/c1-3(10)9-5-6(11)7(21-23(16,17)18)4(20-8(5)12)2-19-22(13,14)15/h4-8,11-12H,2H2,1H3,(H,9,10)(H,13,14,15)(H,16,17,18)/t4-,5-,6-,7+,8?/m1/s1

InChI Key

KWDXXNWKTRGMDM-IYWGXSQHSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Acylaminosugars

Alternative Parents

Substituents

Acylaminosugar
N-acyl-alpha-hexosamine
Hexose monosaccharide
Monosaccharide sulfate
Monosaccharide
Oxane
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Organic sulfuric acid or derivatives
Acetamide
Carboxamide group
Hemiacetal
Secondary alcohol
Secondary carboxylic acid amide
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Alcohol
Organic nitrogen compound
Organonitrogen compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Cytoplasm (HMDB: HMDB0000843)

Source

Endogenous

Endogenous (HMDB: HMDB0000843)

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

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

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

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

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

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	5.5 g/L	ALOGPS
logP	-2.5	ALOGPS
logP	-7.1	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	-2.5	ChemAxon
pKa (Strongest Basic)	-0.74	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	205.99 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	67.01 m³·mol⁻¹	ChemAxon
Polarizability	31.53 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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]+	183.957	31661259
DarkChem	[M-H]-	178.829	31661259
AllCCS	[M+H]+	178.21	32859911
AllCCS	[M-H]-	169.514	32859911
DeepCCS	[M+H]+	173.51	30932474
DeepCCS	[M-H]-	171.114	30932474
DeepCCS	[M-2H]-	204.822	30932474
DeepCCS	[M+Na]+	179.527	30932474
AllCCS	[M+H]+	178.2	32859911
AllCCS	[M+H-H2O]+	175.5	32859911
AllCCS	[M+NH4]+	180.7	32859911
AllCCS	[M+Na]+	181.4	32859911
AllCCS	[M-H]-	169.5	32859911
AllCCS	[M+Na-2H]-	169.5	32859911
AllCCS	[M+HCOO]-	169.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-Acetylgalactosamine 4,6-disulfate	CC(=O)N[C@H]1C(O)O[C@H](COS(O)(=O)=O)[C@H](OS(O)(=O)=O)[C@@H]1O	5346.7	Standard polar	33892256
N-Acetylgalactosamine 4,6-disulfate	CC(=O)N[C@H]1C(O)O[C@H](COS(O)(=O)=O)[C@H](OS(O)(=O)=O)[C@@H]1O	2230.6	Standard non polar	33892256
N-Acetylgalactosamine 4,6-disulfate	CC(=O)N[C@H]1C(O)O[C@H](COS(O)(=O)=O)[C@H](OS(O)(=O)=O)[C@@H]1O	3161.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-Acetylgalactosamine 4,6-disulfate,1TMS,isomer #1	CC(=O)N[C@H]1C(O[Si](C)(C)C)O[C@H](COS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@@H]1O	2706.8	Semi standard non polar	33892256
N-Acetylgalactosamine 4,6-disulfate,1TMS,isomer #2	CC(=O)N[C@H]1C(O)O[C@H](COS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@@H]1O[Si](C)(C)C	2732.3	Semi standard non polar	33892256
N-Acetylgalactosamine 4,6-disulfate,1TMS,isomer #3	CC(=O)N[C@H]1C(O)O[C@H](COS(=O)(=O)O[Si](C)(C)C)[C@H](OS(=O)(=O)O)[C@@H]1O	2841.3	Semi standard non polar	33892256
N-Acetylgalactosamine 4,6-disulfate,1TMS,isomer #4	CC(=O)N[C@H]1C(O)O[C@H](COS(=O)(=O)O)[C@H](OS(=O)(=O)O[Si](C)(C)C)[C@@H]1O	2789.1	Semi standard non polar	33892256
N-Acetylgalactosamine 4,6-disulfate,1TMS,isomer #5	CC(=O)N([C@H]1C(O)O[C@H](COS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@@H]1O)[Si](C)(C)C	2785.3	Semi standard non polar	33892256
N-Acetylgalactosamine 4,6-disulfate,2TMS,isomer #1	CC(=O)N[C@H]1C(O[Si](C)(C)C)O[C@H](COS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@@H]1O[Si](C)(C)C	2712.1	Semi standard non polar	33892256
N-Acetylgalactosamine 4,6-disulfate,2TMS,isomer #10	CC(=O)N([C@H]1C(O)O[C@H](COS(=O)(=O)O)[C@H](OS(=O)(=O)O[Si](C)(C)C)[C@@H]1O)[Si](C)(C)C	2829.9	Semi standard non polar	33892256
N-Acetylgalactosamine 4,6-disulfate,2TMS,isomer #2	CC(=O)N[C@H]1C(O[Si](C)(C)C)O[C@H](COS(=O)(=O)O[Si](C)(C)C)[C@H](OS(=O)(=O)O)[C@@H]1O	2830.8	Semi standard non polar	33892256
N-Acetylgalactosamine 4,6-disulfate,2TMS,isomer #3	CC(=O)N[C@H]1C(O[Si](C)(C)C)O[C@H](COS(=O)(=O)O)[C@H](OS(=O)(=O)O[Si](C)(C)C)[C@@H]1O	2772.4	Semi standard non polar	33892256
N-Acetylgalactosamine 4,6-disulfate,2TMS,isomer #4	CC(=O)N([C@H]1C(O[Si](C)(C)C)O[C@H](COS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@@H]1O)[Si](C)(C)C	2762.3	Semi standard non polar	33892256
N-Acetylgalactosamine 4,6-disulfate,2TMS,isomer #5	CC(=O)N[C@H]1C(O)O[C@H](COS(=O)(=O)O[Si](C)(C)C)[C@H](OS(=O)(=O)O)[C@@H]1O[Si](C)(C)C	2843.1	Semi standard non polar	33892256
N-Acetylgalactosamine 4,6-disulfate,2TMS,isomer #6	CC(=O)N[C@H]1C(O)O[C@H](COS(=O)(=O)O)[C@H](OS(=O)(=O)O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2787.4	Semi standard non polar	33892256
N-Acetylgalactosamine 4,6-disulfate,2TMS,isomer #7	CC(=O)N([C@H]1C(O)O[C@H](COS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	2763.4	Semi standard non polar	33892256
N-Acetylgalactosamine 4,6-disulfate,2TMS,isomer #8	CC(=O)N[C@H]1C(O)O[C@H](COS(=O)(=O)O[Si](C)(C)C)[C@H](OS(=O)(=O)O[Si](C)(C)C)[C@@H]1O	2889.5	Semi standard non polar	33892256
N-Acetylgalactosamine 4,6-disulfate,2TMS,isomer #9	CC(=O)N([C@H]1C(O)O[C@H](COS(=O)(=O)O[Si](C)(C)C)[C@H](OS(=O)(=O)O)[C@@H]1O)[Si](C)(C)C	2865.3	Semi standard non polar	33892256
N-Acetylgalactosamine 4,6-disulfate,3TMS,isomer #1	CC(=O)N[C@H]1C(O[Si](C)(C)C)O[C@H](COS(=O)(=O)O[Si](C)(C)C)[C@H](OS(=O)(=O)O)[C@@H]1O[Si](C)(C)C	2794.7	Semi standard non polar	33892256
N-Acetylgalactosamine 4,6-disulfate,3TMS,isomer #1	CC(=O)N[C@H]1C(O[Si](C)(C)C)O[C@H](COS(=O)(=O)O[Si](C)(C)C)[C@H](OS(=O)(=O)O)[C@@H]1O[Si](C)(C)C	3326.0	Standard non polar	33892256
N-Acetylgalactosamine 4,6-disulfate,3TMS,isomer #1	CC(=O)N[C@H]1C(O[Si](C)(C)C)O[C@H](COS(=O)(=O)O[Si](C)(C)C)[C@H](OS(=O)(=O)O)[C@@H]1O[Si](C)(C)C	4549.6	Standard polar	33892256
N-Acetylgalactosamine 4,6-disulfate,3TMS,isomer #10	CC(=O)N([C@H]1C(O)O[C@H](COS(=O)(=O)O[Si](C)(C)C)[C@H](OS(=O)(=O)O[Si](C)(C)C)[C@@H]1O)[Si](C)(C)C	2877.2	Semi standard non polar	33892256
N-Acetylgalactosamine 4,6-disulfate,3TMS,isomer #10	CC(=O)N([C@H]1C(O)O[C@H](COS(=O)(=O)O[Si](C)(C)C)[C@H](OS(=O)(=O)O[Si](C)(C)C)[C@@H]1O)[Si](C)(C)C	3396.9	Standard non polar	33892256
N-Acetylgalactosamine 4,6-disulfate,3TMS,isomer #10	CC(=O)N([C@H]1C(O)O[C@H](COS(=O)(=O)O[Si](C)(C)C)[C@H](OS(=O)(=O)O[Si](C)(C)C)[C@@H]1O)[Si](C)(C)C	4532.7	Standard polar	33892256
N-Acetylgalactosamine 4,6-disulfate,3TMS,isomer #2	CC(=O)N[C@H]1C(O[Si](C)(C)C)O[C@H](COS(=O)(=O)O)[C@H](OS(=O)(=O)O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2775.4	Semi standard non polar	33892256
N-Acetylgalactosamine 4,6-disulfate,3TMS,isomer #2	CC(=O)N[C@H]1C(O[Si](C)(C)C)O[C@H](COS(=O)(=O)O)[C@H](OS(=O)(=O)O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3381.6	Standard non polar	33892256
N-Acetylgalactosamine 4,6-disulfate,3TMS,isomer #2	CC(=O)N[C@H]1C(O[Si](C)(C)C)O[C@H](COS(=O)(=O)O)[C@H](OS(=O)(=O)O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4594.4	Standard polar	33892256
N-Acetylgalactosamine 4,6-disulfate,3TMS,isomer #3	CC(=O)N([C@H]1C(O[Si](C)(C)C)O[C@H](COS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	2765.3	Semi standard non polar	33892256
N-Acetylgalactosamine 4,6-disulfate,3TMS,isomer #3	CC(=O)N([C@H]1C(O[Si](C)(C)C)O[C@H](COS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	3356.1	Standard non polar	33892256
N-Acetylgalactosamine 4,6-disulfate,3TMS,isomer #3	CC(=O)N([C@H]1C(O[Si](C)(C)C)O[C@H](COS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	4620.9	Standard polar	33892256
N-Acetylgalactosamine 4,6-disulfate,3TMS,isomer #4	CC(=O)N[C@H]1C(O[Si](C)(C)C)O[C@H](COS(=O)(=O)O[Si](C)(C)C)[C@H](OS(=O)(=O)O[Si](C)(C)C)[C@@H]1O	2831.3	Semi standard non polar	33892256
N-Acetylgalactosamine 4,6-disulfate,3TMS,isomer #4	CC(=O)N[C@H]1C(O[Si](C)(C)C)O[C@H](COS(=O)(=O)O[Si](C)(C)C)[C@H](OS(=O)(=O)O[Si](C)(C)C)[C@@H]1O	3344.4	Standard non polar	33892256
N-Acetylgalactosamine 4,6-disulfate,3TMS,isomer #4	CC(=O)N[C@H]1C(O[Si](C)(C)C)O[C@H](COS(=O)(=O)O[Si](C)(C)C)[C@H](OS(=O)(=O)O[Si](C)(C)C)[C@@H]1O	4595.9	Standard polar	33892256
N-Acetylgalactosamine 4,6-disulfate,3TMS,isomer #5	CC(=O)N([C@H]1C(O[Si](C)(C)C)O[C@H](COS(=O)(=O)O[Si](C)(C)C)[C@H](OS(=O)(=O)O)[C@@H]1O)[Si](C)(C)C	2837.4	Semi standard non polar	33892256
N-Acetylgalactosamine 4,6-disulfate,3TMS,isomer #5	CC(=O)N([C@H]1C(O[Si](C)(C)C)O[C@H](COS(=O)(=O)O[Si](C)(C)C)[C@H](OS(=O)(=O)O)[C@@H]1O)[Si](C)(C)C	3381.7	Standard non polar	33892256
N-Acetylgalactosamine 4,6-disulfate,3TMS,isomer #5	CC(=O)N([C@H]1C(O[Si](C)(C)C)O[C@H](COS(=O)(=O)O[Si](C)(C)C)[C@H](OS(=O)(=O)O)[C@@H]1O)[Si](C)(C)C	4580.6	Standard polar	33892256
N-Acetylgalactosamine 4,6-disulfate,3TMS,isomer #6	CC(=O)N([C@H]1C(O[Si](C)(C)C)O[C@H](COS(=O)(=O)O)[C@H](OS(=O)(=O)O[Si](C)(C)C)[C@@H]1O)[Si](C)(C)C	2802.1	Semi standard non polar	33892256
N-Acetylgalactosamine 4,6-disulfate,3TMS,isomer #6	CC(=O)N([C@H]1C(O[Si](C)(C)C)O[C@H](COS(=O)(=O)O)[C@H](OS(=O)(=O)O[Si](C)(C)C)[C@@H]1O)[Si](C)(C)C	3433.1	Standard non polar	33892256
N-Acetylgalactosamine 4,6-disulfate,3TMS,isomer #6	CC(=O)N([C@H]1C(O[Si](C)(C)C)O[C@H](COS(=O)(=O)O)[C@H](OS(=O)(=O)O[Si](C)(C)C)[C@@H]1O)[Si](C)(C)C	4621.1	Standard polar	33892256
N-Acetylgalactosamine 4,6-disulfate,3TMS,isomer #7	CC(=O)N[C@H]1C(O)O[C@H](COS(=O)(=O)O[Si](C)(C)C)[C@H](OS(=O)(=O)O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2857.1	Semi standard non polar	33892256
N-Acetylgalactosamine 4,6-disulfate,3TMS,isomer #7	CC(=O)N[C@H]1C(O)O[C@H](COS(=O)(=O)O[Si](C)(C)C)[C@H](OS(=O)(=O)O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3360.3	Standard non polar	33892256
N-Acetylgalactosamine 4,6-disulfate,3TMS,isomer #7	CC(=O)N[C@H]1C(O)O[C@H](COS(=O)(=O)O[Si](C)(C)C)[C@H](OS(=O)(=O)O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4522.9	Standard polar	33892256
N-Acetylgalactosamine 4,6-disulfate,3TMS,isomer #8	CC(=O)N([C@H]1C(O)O[C@H](COS(=O)(=O)O[Si](C)(C)C)[C@H](OS(=O)(=O)O)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	2844.3	Semi standard non polar	33892256
N-Acetylgalactosamine 4,6-disulfate,3TMS,isomer #8	CC(=O)N([C@H]1C(O)O[C@H](COS(=O)(=O)O[Si](C)(C)C)[C@H](OS(=O)(=O)O)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	3364.7	Standard non polar	33892256
N-Acetylgalactosamine 4,6-disulfate,3TMS,isomer #8	CC(=O)N([C@H]1C(O)O[C@H](COS(=O)(=O)O[Si](C)(C)C)[C@H](OS(=O)(=O)O)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	4510.9	Standard polar	33892256
N-Acetylgalactosamine 4,6-disulfate,3TMS,isomer #9	CC(=O)N([C@H]1C(O)O[C@H](COS(=O)(=O)O)[C@H](OS(=O)(=O)O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	2810.0	Semi standard non polar	33892256
N-Acetylgalactosamine 4,6-disulfate,3TMS,isomer #9	CC(=O)N([C@H]1C(O)O[C@H](COS(=O)(=O)O)[C@H](OS(=O)(=O)O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	3422.4	Standard non polar	33892256
N-Acetylgalactosamine 4,6-disulfate,3TMS,isomer #9	CC(=O)N([C@H]1C(O)O[C@H](COS(=O)(=O)O)[C@H](OS(=O)(=O)O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	4551.4	Standard polar	33892256
N-Acetylgalactosamine 4,6-disulfate,4TMS,isomer #1	CC(=O)N[C@H]1C(O[Si](C)(C)C)O[C@H](COS(=O)(=O)O[Si](C)(C)C)[C@H](OS(=O)(=O)O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2830.8	Semi standard non polar	33892256
N-Acetylgalactosamine 4,6-disulfate,4TMS,isomer #1	CC(=O)N[C@H]1C(O[Si](C)(C)C)O[C@H](COS(=O)(=O)O[Si](C)(C)C)[C@H](OS(=O)(=O)O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3508.2	Standard non polar	33892256
N-Acetylgalactosamine 4,6-disulfate,4TMS,isomer #1	CC(=O)N[C@H]1C(O[Si](C)(C)C)O[C@H](COS(=O)(=O)O[Si](C)(C)C)[C@H](OS(=O)(=O)O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4157.8	Standard polar	33892256
N-Acetylgalactosamine 4,6-disulfate,4TMS,isomer #2	CC(=O)N([C@H]1C(O[Si](C)(C)C)O[C@H](COS(=O)(=O)O[Si](C)(C)C)[C@H](OS(=O)(=O)O)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	2830.3	Semi standard non polar	33892256
N-Acetylgalactosamine 4,6-disulfate,4TMS,isomer #2	CC(=O)N([C@H]1C(O[Si](C)(C)C)O[C@H](COS(=O)(=O)O[Si](C)(C)C)[C@H](OS(=O)(=O)O)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	3505.7	Standard non polar	33892256
N-Acetylgalactosamine 4,6-disulfate,4TMS,isomer #2	CC(=O)N([C@H]1C(O[Si](C)(C)C)O[C@H](COS(=O)(=O)O[Si](C)(C)C)[C@H](OS(=O)(=O)O)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	4142.6	Standard polar	33892256
N-Acetylgalactosamine 4,6-disulfate,4TMS,isomer #3	CC(=O)N([C@H]1C(O[Si](C)(C)C)O[C@H](COS(=O)(=O)O)[C@H](OS(=O)(=O)O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	2807.6	Semi standard non polar	33892256
N-Acetylgalactosamine 4,6-disulfate,4TMS,isomer #3	CC(=O)N([C@H]1C(O[Si](C)(C)C)O[C@H](COS(=O)(=O)O)[C@H](OS(=O)(=O)O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	3578.8	Standard non polar	33892256
N-Acetylgalactosamine 4,6-disulfate,4TMS,isomer #3	CC(=O)N([C@H]1C(O[Si](C)(C)C)O[C@H](COS(=O)(=O)O)[C@H](OS(=O)(=O)O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	4179.8	Standard polar	33892256
N-Acetylgalactosamine 4,6-disulfate,4TMS,isomer #4	CC(=O)N([C@H]1C(O[Si](C)(C)C)O[C@H](COS(=O)(=O)O[Si](C)(C)C)[C@H](OS(=O)(=O)O[Si](C)(C)C)[C@@H]1O)[Si](C)(C)C	2840.8	Semi standard non polar	33892256
N-Acetylgalactosamine 4,6-disulfate,4TMS,isomer #4	CC(=O)N([C@H]1C(O[Si](C)(C)C)O[C@H](COS(=O)(=O)O[Si](C)(C)C)[C@H](OS(=O)(=O)O[Si](C)(C)C)[C@@H]1O)[Si](C)(C)C	3555.4	Standard non polar	33892256
N-Acetylgalactosamine 4,6-disulfate,4TMS,isomer #4	CC(=O)N([C@H]1C(O[Si](C)(C)C)O[C@H](COS(=O)(=O)O[Si](C)(C)C)[C@H](OS(=O)(=O)O[Si](C)(C)C)[C@@H]1O)[Si](C)(C)C	4195.8	Standard polar	33892256
N-Acetylgalactosamine 4,6-disulfate,4TMS,isomer #5	CC(=O)N([C@H]1C(O)O[C@H](COS(=O)(=O)O[Si](C)(C)C)[C@H](OS(=O)(=O)O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	2854.8	Semi standard non polar	33892256
N-Acetylgalactosamine 4,6-disulfate,4TMS,isomer #5	CC(=O)N([C@H]1C(O)O[C@H](COS(=O)(=O)O[Si](C)(C)C)[C@H](OS(=O)(=O)O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	3535.9	Standard non polar	33892256
N-Acetylgalactosamine 4,6-disulfate,4TMS,isomer #5	CC(=O)N([C@H]1C(O)O[C@H](COS(=O)(=O)O[Si](C)(C)C)[C@H](OS(=O)(=O)O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	4119.7	Standard polar	33892256
N-Acetylgalactosamine 4,6-disulfate,5TMS,isomer #1	CC(=O)N([C@H]1C(O[Si](C)(C)C)O[C@H](COS(=O)(=O)O[Si](C)(C)C)[C@H](OS(=O)(=O)O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	2841.2	Semi standard non polar	33892256
N-Acetylgalactosamine 4,6-disulfate,5TMS,isomer #1	CC(=O)N([C@H]1C(O[Si](C)(C)C)O[C@H](COS(=O)(=O)O[Si](C)(C)C)[C@H](OS(=O)(=O)O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	3694.5	Standard non polar	33892256
N-Acetylgalactosamine 4,6-disulfate,5TMS,isomer #1	CC(=O)N([C@H]1C(O[Si](C)(C)C)O[C@H](COS(=O)(=O)O[Si](C)(C)C)[C@H](OS(=O)(=O)O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	3860.5	Standard polar	33892256
N-Acetylgalactosamine 4,6-disulfate,1TBDMS,isomer #1	CC(=O)N[C@H]1C(O[Si](C)(C)C(C)(C)C)O[C@H](COS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@@H]1O	2903.5	Semi standard non polar	33892256
N-Acetylgalactosamine 4,6-disulfate,1TBDMS,isomer #2	CC(=O)N[C@H]1C(O)O[C@H](COS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@@H]1O[Si](C)(C)C(C)(C)C	2934.7	Semi standard non polar	33892256
N-Acetylgalactosamine 4,6-disulfate,1TBDMS,isomer #3	CC(=O)N[C@H]1C(O)O[C@H](COS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@H](OS(=O)(=O)O)[C@@H]1O	3075.1	Semi standard non polar	33892256
N-Acetylgalactosamine 4,6-disulfate,1TBDMS,isomer #4	CC(=O)N[C@H]1C(O)O[C@H](COS(=O)(=O)O)[C@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H]1O	3012.3	Semi standard non polar	33892256
N-Acetylgalactosamine 4,6-disulfate,1TBDMS,isomer #5	CC(=O)N([C@H]1C(O)O[C@H](COS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@@H]1O)[Si](C)(C)C(C)(C)C	3002.8	Semi standard non polar	33892256
N-Acetylgalactosamine 4,6-disulfate,2TBDMS,isomer #1	CC(=O)N[C@H]1C(O[Si](C)(C)C(C)(C)C)O[C@H](COS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@@H]1O[Si](C)(C)C(C)(C)C	3139.8	Semi standard non polar	33892256
N-Acetylgalactosamine 4,6-disulfate,2TBDMS,isomer #10	CC(=O)N([C@H]1C(O)O[C@H](COS(=O)(=O)O)[C@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H]1O)[Si](C)(C)C(C)(C)C	3241.6	Semi standard non polar	33892256
N-Acetylgalactosamine 4,6-disulfate,2TBDMS,isomer #2	CC(=O)N[C@H]1C(O[Si](C)(C)C(C)(C)C)O[C@H](COS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@H](OS(=O)(=O)O)[C@@H]1O	3222.1	Semi standard non polar	33892256
N-Acetylgalactosamine 4,6-disulfate,2TBDMS,isomer #3	CC(=O)N[C@H]1C(O[Si](C)(C)C(C)(C)C)O[C@H](COS(=O)(=O)O)[C@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H]1O	3180.8	Semi standard non polar	33892256
N-Acetylgalactosamine 4,6-disulfate,2TBDMS,isomer #4	CC(=O)N([C@H]1C(O[Si](C)(C)C(C)(C)C)O[C@H](COS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@@H]1O)[Si](C)(C)C(C)(C)C	3164.3	Semi standard non polar	33892256
N-Acetylgalactosamine 4,6-disulfate,2TBDMS,isomer #5	CC(=O)N[C@H]1C(O)O[C@H](COS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@H](OS(=O)(=O)O)[C@@H]1O[Si](C)(C)C(C)(C)C	3261.2	Semi standard non polar	33892256
N-Acetylgalactosamine 4,6-disulfate,2TBDMS,isomer #6	CC(=O)N[C@H]1C(O)O[C@H](COS(=O)(=O)O)[C@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3222.3	Semi standard non polar	33892256
N-Acetylgalactosamine 4,6-disulfate,2TBDMS,isomer #7	CC(=O)N([C@H]1C(O)O[C@H](COS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3187.3	Semi standard non polar	33892256
N-Acetylgalactosamine 4,6-disulfate,2TBDMS,isomer #8	CC(=O)N[C@H]1C(O)O[C@H](COS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H]1O	3302.2	Semi standard non polar	33892256
N-Acetylgalactosamine 4,6-disulfate,2TBDMS,isomer #9	CC(=O)N([C@H]1C(O)O[C@H](COS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@H](OS(=O)(=O)O)[C@@H]1O)[Si](C)(C)C(C)(C)C	3268.7	Semi standard non polar	33892256
N-Acetylgalactosamine 4,6-disulfate,3TBDMS,isomer #1	CC(=O)N[C@H]1C(O[Si](C)(C)C(C)(C)C)O[C@H](COS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@H](OS(=O)(=O)O)[C@@H]1O[Si](C)(C)C(C)(C)C	3419.4	Semi standard non polar	33892256
N-Acetylgalactosamine 4,6-disulfate,3TBDMS,isomer #1	CC(=O)N[C@H]1C(O[Si](C)(C)C(C)(C)C)O[C@H](COS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@H](OS(=O)(=O)O)[C@@H]1O[Si](C)(C)C(C)(C)C	4176.8	Standard non polar	33892256
N-Acetylgalactosamine 4,6-disulfate,3TBDMS,isomer #1	CC(=O)N[C@H]1C(O[Si](C)(C)C(C)(C)C)O[C@H](COS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@H](OS(=O)(=O)O)[C@@H]1O[Si](C)(C)C(C)(C)C	4501.3	Standard polar	33892256
N-Acetylgalactosamine 4,6-disulfate,3TBDMS,isomer #10	CC(=O)N([C@H]1C(O)O[C@H](COS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H]1O)[Si](C)(C)C(C)(C)C	3471.5	Semi standard non polar	33892256
N-Acetylgalactosamine 4,6-disulfate,3TBDMS,isomer #10	CC(=O)N([C@H]1C(O)O[C@H](COS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H]1O)[Si](C)(C)C(C)(C)C	4281.5	Standard non polar	33892256
N-Acetylgalactosamine 4,6-disulfate,3TBDMS,isomer #10	CC(=O)N([C@H]1C(O)O[C@H](COS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H]1O)[Si](C)(C)C(C)(C)C	4455.2	Standard polar	33892256
N-Acetylgalactosamine 4,6-disulfate,3TBDMS,isomer #2	CC(=O)N[C@H]1C(O[Si](C)(C)C(C)(C)C)O[C@H](COS(=O)(=O)O)[C@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3402.8	Semi standard non polar	33892256
N-Acetylgalactosamine 4,6-disulfate,3TBDMS,isomer #2	CC(=O)N[C@H]1C(O[Si](C)(C)C(C)(C)C)O[C@H](COS(=O)(=O)O)[C@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	4234.7	Standard non polar	33892256
N-Acetylgalactosamine 4,6-disulfate,3TBDMS,isomer #2	CC(=O)N[C@H]1C(O[Si](C)(C)C(C)(C)C)O[C@H](COS(=O)(=O)O)[C@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	4538.2	Standard polar	33892256
N-Acetylgalactosamine 4,6-disulfate,3TBDMS,isomer #3	CC(=O)N([C@H]1C(O[Si](C)(C)C(C)(C)C)O[C@H](COS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3403.9	Semi standard non polar	33892256
N-Acetylgalactosamine 4,6-disulfate,3TBDMS,isomer #3	CC(=O)N([C@H]1C(O[Si](C)(C)C(C)(C)C)O[C@H](COS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4165.6	Standard non polar	33892256
N-Acetylgalactosamine 4,6-disulfate,3TBDMS,isomer #3	CC(=O)N([C@H]1C(O[Si](C)(C)C(C)(C)C)O[C@H](COS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4548.0	Standard polar	33892256
N-Acetylgalactosamine 4,6-disulfate,3TBDMS,isomer #4	CC(=O)N[C@H]1C(O[Si](C)(C)C(C)(C)C)O[C@H](COS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H]1O	3453.1	Semi standard non polar	33892256
N-Acetylgalactosamine 4,6-disulfate,3TBDMS,isomer #4	CC(=O)N[C@H]1C(O[Si](C)(C)C(C)(C)C)O[C@H](COS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H]1O	4242.0	Standard non polar	33892256
N-Acetylgalactosamine 4,6-disulfate,3TBDMS,isomer #4	CC(=O)N[C@H]1C(O[Si](C)(C)C(C)(C)C)O[C@H](COS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H]1O	4526.8	Standard polar	33892256
N-Acetylgalactosamine 4,6-disulfate,3TBDMS,isomer #5	CC(=O)N([C@H]1C(O[Si](C)(C)C(C)(C)C)O[C@H](COS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@H](OS(=O)(=O)O)[C@@H]1O)[Si](C)(C)C(C)(C)C	3427.6	Semi standard non polar	33892256
N-Acetylgalactosamine 4,6-disulfate,3TBDMS,isomer #5	CC(=O)N([C@H]1C(O[Si](C)(C)C(C)(C)C)O[C@H](COS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@H](OS(=O)(=O)O)[C@@H]1O)[Si](C)(C)C(C)(C)C	4224.9	Standard non polar	33892256
N-Acetylgalactosamine 4,6-disulfate,3TBDMS,isomer #5	CC(=O)N([C@H]1C(O[Si](C)(C)C(C)(C)C)O[C@H](COS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@H](OS(=O)(=O)O)[C@@H]1O)[Si](C)(C)C(C)(C)C	4512.7	Standard polar	33892256
N-Acetylgalactosamine 4,6-disulfate,3TBDMS,isomer #6	CC(=O)N([C@H]1C(O[Si](C)(C)C(C)(C)C)O[C@H](COS(=O)(=O)O)[C@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H]1O)[Si](C)(C)C(C)(C)C	3402.7	Semi standard non polar	33892256
N-Acetylgalactosamine 4,6-disulfate,3TBDMS,isomer #6	CC(=O)N([C@H]1C(O[Si](C)(C)C(C)(C)C)O[C@H](COS(=O)(=O)O)[C@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H]1O)[Si](C)(C)C(C)(C)C	4281.4	Standard non polar	33892256
N-Acetylgalactosamine 4,6-disulfate,3TBDMS,isomer #6	CC(=O)N([C@H]1C(O[Si](C)(C)C(C)(C)C)O[C@H](COS(=O)(=O)O)[C@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H]1O)[Si](C)(C)C(C)(C)C	4548.7	Standard polar	33892256
N-Acetylgalactosamine 4,6-disulfate,3TBDMS,isomer #7	CC(=O)N[C@H]1C(O)O[C@H](COS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3501.3	Semi standard non polar	33892256
N-Acetylgalactosamine 4,6-disulfate,3TBDMS,isomer #7	CC(=O)N[C@H]1C(O)O[C@H](COS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	4256.0	Standard non polar	33892256
N-Acetylgalactosamine 4,6-disulfate,3TBDMS,isomer #7	CC(=O)N[C@H]1C(O)O[C@H](COS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	4454.8	Standard polar	33892256
N-Acetylgalactosamine 4,6-disulfate,3TBDMS,isomer #8	CC(=O)N([C@H]1C(O)O[C@H](COS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@H](OS(=O)(=O)O)[C@@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3445.0	Semi standard non polar	33892256
N-Acetylgalactosamine 4,6-disulfate,3TBDMS,isomer #8	CC(=O)N([C@H]1C(O)O[C@H](COS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@H](OS(=O)(=O)O)[C@@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4202.0	Standard non polar	33892256
N-Acetylgalactosamine 4,6-disulfate,3TBDMS,isomer #8	CC(=O)N([C@H]1C(O)O[C@H](COS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@H](OS(=O)(=O)O)[C@@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4456.9	Standard polar	33892256
N-Acetylgalactosamine 4,6-disulfate,3TBDMS,isomer #9	CC(=O)N([C@H]1C(O)O[C@H](COS(=O)(=O)O)[C@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3422.5	Semi standard non polar	33892256
N-Acetylgalactosamine 4,6-disulfate,3TBDMS,isomer #9	CC(=O)N([C@H]1C(O)O[C@H](COS(=O)(=O)O)[C@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4262.0	Standard non polar	33892256
N-Acetylgalactosamine 4,6-disulfate,3TBDMS,isomer #9	CC(=O)N([C@H]1C(O)O[C@H](COS(=O)(=O)O)[C@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4490.1	Standard polar	33892256
N-Acetylgalactosamine 4,6-disulfate,4TBDMS,isomer #1	CC(=O)N[C@H]1C(O[Si](C)(C)C(C)(C)C)O[C@H](COS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3666.3	Semi standard non polar	33892256
N-Acetylgalactosamine 4,6-disulfate,4TBDMS,isomer #1	CC(=O)N[C@H]1C(O[Si](C)(C)C(C)(C)C)O[C@H](COS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	4663.8	Standard non polar	33892256
N-Acetylgalactosamine 4,6-disulfate,4TBDMS,isomer #1	CC(=O)N[C@H]1C(O[Si](C)(C)C(C)(C)C)O[C@H](COS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	4194.1	Standard polar	33892256
N-Acetylgalactosamine 4,6-disulfate,4TBDMS,isomer #2	CC(=O)N([C@H]1C(O[Si](C)(C)C(C)(C)C)O[C@H](COS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@H](OS(=O)(=O)O)[C@@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3640.0	Semi standard non polar	33892256
N-Acetylgalactosamine 4,6-disulfate,4TBDMS,isomer #2	CC(=O)N([C@H]1C(O[Si](C)(C)C(C)(C)C)O[C@H](COS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@H](OS(=O)(=O)O)[C@@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4600.0	Standard non polar	33892256
N-Acetylgalactosamine 4,6-disulfate,4TBDMS,isomer #2	CC(=O)N([C@H]1C(O[Si](C)(C)C(C)(C)C)O[C@H](COS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@H](OS(=O)(=O)O)[C@@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4176.4	Standard polar	33892256
N-Acetylgalactosamine 4,6-disulfate,4TBDMS,isomer #3	CC(=O)N([C@H]1C(O[Si](C)(C)C(C)(C)C)O[C@H](COS(=O)(=O)O)[C@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3630.2	Semi standard non polar	33892256
N-Acetylgalactosamine 4,6-disulfate,4TBDMS,isomer #3	CC(=O)N([C@H]1C(O[Si](C)(C)C(C)(C)C)O[C@H](COS(=O)(=O)O)[C@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4669.6	Standard non polar	33892256
N-Acetylgalactosamine 4,6-disulfate,4TBDMS,isomer #3	CC(=O)N([C@H]1C(O[Si](C)(C)C(C)(C)C)O[C@H](COS(=O)(=O)O)[C@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4206.7	Standard polar	33892256
N-Acetylgalactosamine 4,6-disulfate,4TBDMS,isomer #4	CC(=O)N([C@H]1C(O[Si](C)(C)C(C)(C)C)O[C@H](COS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H]1O)[Si](C)(C)C(C)(C)C	3633.4	Semi standard non polar	33892256
N-Acetylgalactosamine 4,6-disulfate,4TBDMS,isomer #4	CC(=O)N([C@H]1C(O[Si](C)(C)C(C)(C)C)O[C@H](COS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H]1O)[Si](C)(C)C(C)(C)C	4698.7	Standard non polar	33892256
N-Acetylgalactosamine 4,6-disulfate,4TBDMS,isomer #4	CC(=O)N([C@H]1C(O[Si](C)(C)C(C)(C)C)O[C@H](COS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H]1O)[Si](C)(C)C(C)(C)C	4219.7	Standard polar	33892256
N-Acetylgalactosamine 4,6-disulfate,4TBDMS,isomer #5	CC(=O)N([C@H]1C(O)O[C@H](COS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3650.5	Semi standard non polar	33892256
N-Acetylgalactosamine 4,6-disulfate,4TBDMS,isomer #5	CC(=O)N([C@H]1C(O)O[C@H](COS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4671.8	Standard non polar	33892256
N-Acetylgalactosamine 4,6-disulfate,4TBDMS,isomer #5	CC(=O)N([C@H]1C(O)O[C@H](COS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4160.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetylgalactosamine 4,6-disulfate GC-MS (Non-derivatized) - 70eV, Positive	splash10-03l3-3395000000-bb6ab88ae72e7e2da25e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetylgalactosamine 4,6-disulfate GC-MS (2 TMS) - 70eV, Positive	splash10-03di-5933350000-6b95b1898dd030c015c2	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetylgalactosamine 4,6-disulfate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetylgalactosamine 4,6-disulfate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetylgalactosamine 4,6-disulfate GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetylgalactosamine 4,6-disulfate GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetylgalactosamine 4,6-disulfate GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetylgalactosamine 4,6-disulfate GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetylgalactosamine 4,6-disulfate GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetylgalactosamine 4,6-disulfate GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetylgalactosamine 4,6-disulfate GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetylgalactosamine 4,6-disulfate GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetylgalactosamine 4,6-disulfate GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetylgalactosamine 4,6-disulfate GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetylgalactosamine 4,6-disulfate GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetylgalactosamine 4,6-disulfate GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetylgalactosamine 4,6-disulfate GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetylgalactosamine 4,6-disulfate GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetylgalactosamine 4,6-disulfate GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetylgalactosamine 4,6-disulfate GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetylgalactosamine 4,6-disulfate GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetylgalactosamine 4,6-disulfate GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetylgalactosamine 4,6-disulfate GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetylgalactosamine 4,6-disulfate GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetylgalactosamine 4,6-disulfate GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-06	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 - N-Acetylgalactosamine 4,6-disulfate 10V, Positive-QTOF	splash10-001i-1019000000-dd8ce5a7a8e59f9c8391	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetylgalactosamine 4,6-disulfate 20V, Positive-QTOF	splash10-0gx0-2193000000-774246c74e15d1901c53	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetylgalactosamine 4,6-disulfate 40V, Positive-QTOF	splash10-00di-5920000000-9010fb033129b79a8c80	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetylgalactosamine 4,6-disulfate 10V, Negative-QTOF	splash10-0ke9-2539000000-95c2d7bf70129b248c53	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetylgalactosamine 4,6-disulfate 20V, Negative-QTOF	splash10-0kaa-9844000000-e49307d1cc35932a95e6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetylgalactosamine 4,6-disulfate 40V, Negative-QTOF	splash10-0a4i-9210000000-c85c121fbf2e5214f38f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetylgalactosamine 4,6-disulfate 10V, Negative-QTOF	splash10-004i-0009000000-5ea826e9549e1f323c04	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetylgalactosamine 4,6-disulfate 20V, Negative-QTOF	splash10-004s-3149000000-6c72ae72789cee991ac4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetylgalactosamine 4,6-disulfate 40V, Negative-QTOF	splash10-0k92-9311000000-bedc1ecbe8d6cb980942	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetylgalactosamine 4,6-disulfate 10V, Positive-QTOF	splash10-001i-0009000000-55f38897afc59e0c9d63	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetylgalactosamine 4,6-disulfate 20V, Positive-QTOF	splash10-001i-5898000000-6a64c4539ef8b1dac332	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetylgalactosamine 4,6-disulfate 40V, Positive-QTOF	splash10-0f6x-9820000000-c2937cdb539c16d3cd08	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm (predicted from logP)

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

FDB022276

KNApSAcK ID

Not Available

Chemspider ID

17216013

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

5806

PubChem Compound

22833549

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

Hopwood JJ, Elliott H: Urinary excretion of sulphated N-acetylhexosamines in patients with various mucopolysaccharidoses. Biochem J. 1985 Aug 1;229(3):579-86. [PubMed:3931626 ]

Showing metabocard for N-Acetylgalactosamine 4,6-disulfate (HMDB0000843)

MOL for HMDB0000843 (N-Acetylgalactosamine 4,6-disulfate)

3D MOL for HMDB0000843 (N-Acetylgalactosamine 4,6-disulfate)

3D SDF for HMDB0000843 (N-Acetylgalactosamine 4,6-disulfate)

3D-SDF for HMDB0000843 (N-Acetylgalactosamine 4,6-disulfate)

PDB for HMDB0000843 (N-Acetylgalactosamine 4,6-disulfate)

3D PDB for HMDB0000843 (N-Acetylgalactosamine 4,6-disulfate)

SMILES for HMDB0000843 (N-Acetylgalactosamine 4,6-disulfate)

INCHI for HMDB0000843 (N-Acetylgalactosamine 4,6-disulfate)

Structure for HMDB0000843 (N-Acetylgalactosamine 4,6-disulfate)

3D Structure for HMDB0000843 (N-Acetylgalactosamine 4,6-disulfate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra