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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-03-23 02:41:15 UTC

Update Date

2021-09-14 15:46:22 UTC

HMDB ID

HMDB0062500

Secondary Accession Numbers

HMDB62500

Metabolite Identification

Common Name

N-Acetylmannosamine-6P

Description

N-Acetylmannosamine-6P, also known as N-acetylmannosamine 6-phosphate or ManNAc-6-P, is a member of the class of compounds known as acylaminosugars. These are organic compounds containing a sugar linked to a chain through an N-acyl group. N-Acetylmannosamine-6P is soluble (in water) and a moderately acidic compound (based on its pKa).

Structure

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

HMDB0062500
     RDKit          3D
N-Acetylmannosamine-6P
 35 35  0  0  0  0  0  0  0  0999 V2000
    4.4116   -0.4667    2.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5903   -1.0668    1.4885 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9995   -2.0427    0.8059 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2994   -0.5602    1.2059 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4457   -1.1234    0.1702 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1718   -0.1590   -0.9292 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9225    1.1347   -0.4771 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0865   -0.5768   -1.6614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1190   -0.5276   -0.9946 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8152    0.7443   -1.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0557    0.8696   -0.6935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6928    2.3568   -1.1922 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.8623    2.7947   -0.3762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1738    2.1585   -2.8211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4466    3.5162   -1.1968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9497   -0.7026    0.5015 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1139   -1.3059    0.9786 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1808   -1.6877    0.7183 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3404   -2.0321    2.0558 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6508   -1.2388    3.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3784   -0.0616    2.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8744    0.3931    2.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9665    0.2572    1.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0379   -1.9730   -0.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0482   -0.1227   -1.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6468    1.7766   -0.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7278   -1.3861   -1.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2520    1.6615   -1.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0261    0.8412   -2.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7575    1.3812   -2.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6071    4.1282   -0.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7814    0.2245    1.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1322   -2.2090    0.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0608   -2.6332    0.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4773   -2.3622    2.4808 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  1  0
 12 15  1  0
  9 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18  5  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  4 23  1  0
  5 24  1  6
  6 25  1  6
  7 26  1  0
  9 27  1  6
 10 28  1  0
 10 29  1  0
 14 30  1  0
 15 31  1  0
 16 32  1  1
 17 33  1  0
 18 34  1  6
 19 35  1  0
M  END

      
  Mrv1652305221823322D          

 19 19  0  0  1  0            999 V2000
   11.6179   -5.5067    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6179   -6.3317    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9034   -5.0941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9034   -6.7442    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1889   -5.5067    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1889   -6.3317    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8011   -4.7369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3324   -6.7442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9034   -7.5692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4743   -6.7442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4743   -5.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3324   -7.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0468   -7.9817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6179   -7.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3309   -4.6817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0454   -5.0941    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.7599   -5.5067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6329   -5.8087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4578   -4.3798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
  1  7  1  1  0  0  0
  2  8  1  1  0  0  0
  4  9  1  1  0  0  0
  6 10  1  6  0  0  0
  5 11  1  1  0  0  0
 13 12  2  0  0  0  0
 14 12  1  0  0  0  0
  8 12  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062500

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H16NO9P/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H2,14,15,16)/t4-,5+,6-,7-,8-/m1/s1

> <INCHI_KEY>
BRGMHAYQAZFZDJ-OZRXBMAMSA-N

> <FORMULA>
C8H16NO9P

> <MOLECULAR_WEIGHT>
301.188

> <EXACT_MASS>
301.056268097

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
25.484540575778944

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5S,6R)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-2.02

> <JCHEM_LOGP>
-3.3441404429999997

> <ALOGPS_LOGS>
-1.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.248988511813621

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2238653768211925

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5727737182052537

> <JCHEM_POLAR_SURFACE_AREA>
165.78

> <JCHEM_REFRACTIVITY>
57.8976

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.76e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5S,6R)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0062500
     RDKit          3D
N-Acetylmannosamine-6P
 35 35  0  0  0  0  0  0  0  0999 V2000
    4.4116   -0.4667    2.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5903   -1.0668    1.4885 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9995   -2.0427    0.8059 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2994   -0.5602    1.2059 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4457   -1.1234    0.1702 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1718   -0.1590   -0.9292 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9225    1.1347   -0.4771 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0865   -0.5768   -1.6614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1190   -0.5276   -0.9946 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8152    0.7443   -1.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0557    0.8696   -0.6935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6928    2.3568   -1.1922 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.8623    2.7947   -0.3762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1738    2.1585   -2.8211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4466    3.5162   -1.1968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9497   -0.7026    0.5015 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1139   -1.3059    0.9786 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1808   -1.6877    0.7183 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3404   -2.0321    2.0558 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6508   -1.2388    3.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3784   -0.0616    2.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8744    0.3931    2.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9665    0.2572    1.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0379   -1.9730   -0.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0482   -0.1227   -1.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6468    1.7766   -0.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7278   -1.3861   -1.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2520    1.6615   -1.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0261    0.8412   -2.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7575    1.3812   -2.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6071    4.1282   -0.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7814    0.2245    1.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1322   -2.2090    0.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0608   -2.6332    0.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4773   -2.3622    2.4808 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  1  0
 12 15  1  0
  9 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18  5  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  4 23  1  0
  5 24  1  6
  6 25  1  6
  7 26  1  0
  9 27  1  6
 10 28  1  0
 10 29  1  0
 14 30  1  0
 15 31  1  0
 16 32  1  1
 17 33  1  0
 18 34  1  6
 19 35  1  0
M  END

HEADER    PROTEIN                                 22-MAY-18   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-MAY-18         0                                  
HETATM    1  C   UNK     0      21.687 -10.279   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      21.687 -11.819   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      20.353  -9.509   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      20.353 -12.589   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      19.019 -10.279   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      19.019 -11.819   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      23.895  -8.842   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0      23.020 -12.589   0.000  0.00  0.00           N+0
HETATM    9  O   UNK     0      20.353 -14.129   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      17.685 -12.589   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      17.685  -9.509   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      23.020 -14.129   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      24.354 -14.899   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      21.687 -14.899   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      13.684  -8.739   0.000  0.00  0.00           O+0
HETATM   16  P   UNK     0      15.018  -9.509   0.000  0.00  0.00           P+0
HETATM   17  O   UNK     0      16.352 -10.279   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      14.248 -10.843   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      15.788  -8.176   0.000  0.00  0.00           O+0
CONECT    1    2    3    7                                                  
CONECT    2    1    4    8                                                  
CONECT    3    1    5                                                       
CONECT    4    2    6    9                                                  
CONECT    5    3    6   11                                                  
CONECT    6    4    5   10                                                  
CONECT    7    1                                                            
CONECT    8    2   12                                                       
CONECT    9    4                                                            
CONECT   10    6                                                            
CONECT   11    5   17                                                       
CONECT   12   13   14    8                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   16                                                            
CONECT   16   15   17   18   19                                             
CONECT   17   16   11                                                       
CONECT   18   16                                                            
CONECT   19   16                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   38    0
END

COMPND    HMDB0062500
HETATM    1  C1  UNL     1       4.412  -0.467   2.543  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.590  -1.067   1.488  1.00  0.00           C  
HETATM    3  O1  UNL     1       3.999  -2.043   0.806  1.00  0.00           O  
HETATM    4  N1  UNL     1       2.299  -0.560   1.206  1.00  0.00           N  
HETATM    5  C3  UNL     1       1.446  -1.123   0.170  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.172  -0.159  -0.929  1.00  0.00           C  
HETATM    7  O2  UNL     1       0.923   1.135  -0.477  1.00  0.00           O  
HETATM    8  O3  UNL     1       0.087  -0.577  -1.661  1.00  0.00           O  
HETATM    9  C5  UNL     1      -1.119  -0.528  -0.995  1.00  0.00           C  
HETATM   10  C6  UNL     1      -1.815   0.744  -1.335  1.00  0.00           C  
HETATM   11  O4  UNL     1      -3.056   0.870  -0.694  1.00  0.00           O  
HETATM   12  P1  UNL     1      -3.693   2.357  -1.192  1.00  0.00           P  
HETATM   13  O5  UNL     1      -4.862   2.795  -0.376  1.00  0.00           O  
HETATM   14  O6  UNL     1      -4.174   2.159  -2.821  1.00  0.00           O  
HETATM   15  O7  UNL     1      -2.447   3.516  -1.197  1.00  0.00           O  
HETATM   16  C7  UNL     1      -0.950  -0.703   0.502  1.00  0.00           C  
HETATM   17  O8  UNL     1      -2.114  -1.306   0.979  1.00  0.00           O  
HETATM   18  C8  UNL     1       0.181  -1.688   0.718  1.00  0.00           C  
HETATM   19  O9  UNL     1       0.340  -2.032   2.056  1.00  0.00           O  
HETATM   20  H1  UNL     1       4.651  -1.239   3.310  1.00  0.00           H  
HETATM   21  H2  UNL     1       5.378  -0.062   2.171  1.00  0.00           H  
HETATM   22  H3  UNL     1       3.874   0.393   2.976  1.00  0.00           H  
HETATM   23  H4  UNL     1       1.966   0.257   1.782  1.00  0.00           H  
HETATM   24  H5  UNL     1       2.038  -1.973  -0.282  1.00  0.00           H  
HETATM   25  H6  UNL     1       2.048  -0.123  -1.623  1.00  0.00           H  
HETATM   26  H7  UNL     1       1.647   1.777  -0.666  1.00  0.00           H  
HETATM   27  H8  UNL     1      -1.728  -1.386  -1.353  1.00  0.00           H  
HETATM   28  H9  UNL     1      -1.252   1.661  -1.075  1.00  0.00           H  
HETATM   29  H10 UNL     1      -2.026   0.841  -2.427  1.00  0.00           H  
HETATM   30  H11 UNL     1      -4.757   1.381  -2.931  1.00  0.00           H  
HETATM   31  H12 UNL     1      -2.607   4.128  -0.440  1.00  0.00           H  
HETATM   32  H13 UNL     1      -0.781   0.225   1.046  1.00  0.00           H  
HETATM   33  H14 UNL     1      -2.132  -2.209   0.553  1.00  0.00           H  
HETATM   34  H15 UNL     1      -0.061  -2.633   0.163  1.00  0.00           H  
HETATM   35  H16 UNL     1      -0.477  -2.362   2.481  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3    3    4
CONECT    4    5   23
CONECT    5    6   18   24
CONECT    6    7    8   25
CONECT    7   26
CONECT    8    9
CONECT    9   10   16   27
CONECT   10   11   28   29
CONECT   11   12
CONECT   12   13   13   14   15
CONECT   14   30
CONECT   15   31
CONECT   16   17   18   32
CONECT   17   33
CONECT   18   19   34
CONECT   19   35
END

HMDB0062500
     RDKit          3D
N-Acetylmannosamine-6P
 35 35  0  0  0  0  0  0  0  0999 V2000
    4.4116   -0.4667    2.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5903   -1.0668    1.4885 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9995   -2.0427    0.8059 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2994   -0.5602    1.2059 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4457   -1.1234    0.1702 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1718   -0.1590   -0.9292 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9225    1.1347   -0.4771 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0865   -0.5768   -1.6614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1190   -0.5276   -0.9946 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8152    0.7443   -1.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0557    0.8696   -0.6935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6928    2.3568   -1.1922 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.8623    2.7947   -0.3762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1738    2.1585   -2.8211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4466    3.5162   -1.1968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9497   -0.7026    0.5015 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1139   -1.3059    0.9786 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1808   -1.6877    0.7183 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3404   -2.0321    2.0558 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6508   -1.2388    3.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3784   -0.0616    2.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8744    0.3931    2.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9665    0.2572    1.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0379   -1.9730   -0.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0482   -0.1227   -1.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6468    1.7766   -0.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7278   -1.3861   -1.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2520    1.6615   -1.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0261    0.8412   -2.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7575    1.3812   -2.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6071    4.1282   -0.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7814    0.2245    1.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1322   -2.2090    0.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0608   -2.6332    0.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4773   -2.3622    2.4808 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  1  0
 12 15  1  0
  9 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18  5  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  4 23  1  0
  5 24  1  6
  6 25  1  6
  7 26  1  0
  9 27  1  6
 10 28  1  0
 10 29  1  0
 14 30  1  0
 15 31  1  0
 16 32  1  1
 17 33  1  0
 18 34  1  6
 19 35  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
N-Acetylmannosamine 6-phosphate	HMDB
ManNAc-6-P	HMDB

Chemical Formula

C₈H₁₆NO₉P

Average Molecular Weight

301.188

Monoisotopic Molecular Weight

301.056268097

IUPAC Name

{[(2R,3S,4R,5S,6R)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methoxy}phosphonic acid

Traditional Name

[(2R,3S,4R,5S,6R)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methoxyphosphonic acid

CAS Registry Number

7433-20-7

SMILES

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

InChI Identifier

InChI=1S/C8H16NO9P/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H2,14,15,16)/t4-,5+,6-,7-,8-/m1/s1

InChI Key

BRGMHAYQAZFZDJ-OZRXBMAMSA-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
Hexose phosphate
N-acyl-alpha-hexosamine
Monosaccharide phosphate
Monoalkyl phosphate
Monosaccharide
Organic phosphoric acid derivative
Alkyl phosphate
Oxane
Phosphoric acid ester
Acetamide
1,2-diol
Carboxamide group
Hemiacetal
Secondary carboxylic acid amide
Secondary alcohol
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Polyol
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

Not Available

Not Available

Not Available

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	148 g/l	ALOGPS
LogP	-2.10	ALOGPS

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-2	ALOGPS
logP	-3.3	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	1.22	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	165.78 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	57.9 m³·mol⁻¹	ChemAxon
Polarizability	25.48 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	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
DeepCCS	[M+H]+	158.628	30932474
DeepCCS	[M-H]-	156.232	30932474
DeepCCS	[M-2H]-	190.831	30932474
DeepCCS	[M+Na]+	165.989	30932474
AllCCS	[M+H]+	165.1	32859911
AllCCS	[M+H-H2O]+	161.9	32859911
AllCCS	[M+NH4]+	168.1	32859911
AllCCS	[M+Na]+	168.9	32859911
AllCCS	[M-H]-	160.0	32859911
AllCCS	[M+Na-2H]-	160.2	32859911
AllCCS	[M+HCOO]-	160.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-Acetylmannosamine-6P	CC(=O)N[C@@H]1[C@H](O)O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]1O	3870.4	Standard polar	33892256
N-Acetylmannosamine-6P	CC(=O)N[C@@H]1[C@H](O)O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]1O	2162.9	Standard non polar	33892256
N-Acetylmannosamine-6P	CC(=O)N[C@@H]1[C@H](O)O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]1O	2711.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-Acetylmannosamine-6P,1TMS,isomer #1	CC(=O)N[C@@H]1[C@H](O[Si](C)(C)C)O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O	2339.4	Semi standard non polar	33892256
N-Acetylmannosamine-6P,1TMS,isomer #2	CC(=O)N[C@@H]1[C@H](O)O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@@H]1O	2367.5	Semi standard non polar	33892256
N-Acetylmannosamine-6P,1TMS,isomer #3	CC(=O)N[C@@H]1[C@H](O)O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O[Si](C)(C)C	2351.1	Semi standard non polar	33892256
N-Acetylmannosamine-6P,1TMS,isomer #4	CC(=O)N[C@@H]1[C@H](O)O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@@H]1O	2425.7	Semi standard non polar	33892256
N-Acetylmannosamine-6P,1TMS,isomer #5	CC(=O)N([C@@H]1[C@H](O)O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O)[Si](C)(C)C	2358.4	Semi standard non polar	33892256
N-Acetylmannosamine-6P,2TMS,isomer #1	CC(=O)N[C@@H]1[C@H](O[Si](C)(C)C)O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@@H]1O	2317.2	Semi standard non polar	33892256
N-Acetylmannosamine-6P,2TMS,isomer #10	CC(=O)N[C@@H]1[C@H](O)O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@@H]1O	2447.5	Semi standard non polar	33892256
N-Acetylmannosamine-6P,2TMS,isomer #11	CC(=O)N([C@@H]1[C@H](O)O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@@H]1O)[Si](C)(C)C	2426.8	Semi standard non polar	33892256
N-Acetylmannosamine-6P,2TMS,isomer #2	CC(=O)N[C@@H]1[C@H](O[Si](C)(C)C)O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O[Si](C)(C)C	2320.0	Semi standard non polar	33892256
N-Acetylmannosamine-6P,2TMS,isomer #3	CC(=O)N[C@@H]1[C@H](O[Si](C)(C)C)O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@@H]1O	2371.8	Semi standard non polar	33892256
N-Acetylmannosamine-6P,2TMS,isomer #4	CC(=O)N([C@@H]1[C@H](O[Si](C)(C)C)O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O)[Si](C)(C)C	2329.1	Semi standard non polar	33892256
N-Acetylmannosamine-6P,2TMS,isomer #5	CC(=O)N[C@@H]1[C@H](O)O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2355.3	Semi standard non polar	33892256
N-Acetylmannosamine-6P,2TMS,isomer #6	CC(=O)N[C@@H]1[C@H](O)O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	2418.1	Semi standard non polar	33892256
N-Acetylmannosamine-6P,2TMS,isomer #7	CC(=O)N([C@@H]1[C@H](O)O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@@H]1O)[Si](C)(C)C	2353.3	Semi standard non polar	33892256
N-Acetylmannosamine-6P,2TMS,isomer #8	CC(=O)N[C@@H]1[C@H](O)O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	2410.0	Semi standard non polar	33892256
N-Acetylmannosamine-6P,2TMS,isomer #9	CC(=O)N([C@@H]1[C@H](O)O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	2344.3	Semi standard non polar	33892256
N-Acetylmannosamine-6P,3TMS,isomer #1	CC(=O)N[C@@H]1[C@H](O[Si](C)(C)C)O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2332.2	Semi standard non polar	33892256
N-Acetylmannosamine-6P,3TMS,isomer #10	CC(=O)N[C@@H]1[C@H](O)O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	2463.9	Semi standard non polar	33892256
N-Acetylmannosamine-6P,3TMS,isomer #11	CC(=O)N([C@@H]1[C@H](O)O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O)[Si](C)(C)C	2411.0	Semi standard non polar	33892256
N-Acetylmannosamine-6P,3TMS,isomer #12	CC(=O)N[C@@H]1[C@H](O)O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	2450.6	Semi standard non polar	33892256
N-Acetylmannosamine-6P,3TMS,isomer #13	CC(=O)N([C@@H]1[C@H](O)O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	2397.7	Semi standard non polar	33892256
N-Acetylmannosamine-6P,3TMS,isomer #14	CC(=O)N([C@@H]1[C@H](O)O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@@H]1O)[Si](C)(C)C	2408.5	Semi standard non polar	33892256
N-Acetylmannosamine-6P,3TMS,isomer #2	CC(=O)N[C@@H]1[C@H](O[Si](C)(C)C)O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	2404.7	Semi standard non polar	33892256
N-Acetylmannosamine-6P,3TMS,isomer #3	CC(=O)N([C@@H]1[C@H](O[Si](C)(C)C)O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@@H]1O)[Si](C)(C)C	2344.5	Semi standard non polar	33892256
N-Acetylmannosamine-6P,3TMS,isomer #4	CC(=O)N[C@@H]1[C@H](O[Si](C)(C)C)O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	2402.8	Semi standard non polar	33892256
N-Acetylmannosamine-6P,3TMS,isomer #5	CC(=O)N([C@@H]1[C@H](O[Si](C)(C)C)O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	2363.5	Semi standard non polar	33892256
N-Acetylmannosamine-6P,3TMS,isomer #6	CC(=O)N[C@@H]1[C@H](O[Si](C)(C)C)O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@@H]1O	2400.4	Semi standard non polar	33892256
N-Acetylmannosamine-6P,3TMS,isomer #7	CC(=O)N([C@@H]1[C@H](O[Si](C)(C)C)O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@@H]1O)[Si](C)(C)C	2359.4	Semi standard non polar	33892256
N-Acetylmannosamine-6P,3TMS,isomer #8	CC(=O)N[C@@H]1[C@H](O)O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2427.4	Semi standard non polar	33892256
N-Acetylmannosamine-6P,3TMS,isomer #9	CC(=O)N([C@@H]1[C@H](O)O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	2362.2	Semi standard non polar	33892256
N-Acetylmannosamine-6P,4TMS,isomer #1	CC(=O)N[C@@H]1[C@H](O[Si](C)(C)C)O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2427.8	Semi standard non polar	33892256
N-Acetylmannosamine-6P,4TMS,isomer #1	CC(=O)N[C@@H]1[C@H](O[Si](C)(C)C)O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2447.8	Standard non polar	33892256
N-Acetylmannosamine-6P,4TMS,isomer #1	CC(=O)N[C@@H]1[C@H](O[Si](C)(C)C)O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3166.4	Standard polar	33892256
N-Acetylmannosamine-6P,4TMS,isomer #10	CC(=O)N([C@@H]1[C@H](O)O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O)[Si](C)(C)C	2462.0	Semi standard non polar	33892256
N-Acetylmannosamine-6P,4TMS,isomer #10	CC(=O)N([C@@H]1[C@H](O)O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O)[Si](C)(C)C	2538.2	Standard non polar	33892256
N-Acetylmannosamine-6P,4TMS,isomer #10	CC(=O)N([C@@H]1[C@H](O)O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O)[Si](C)(C)C	2945.9	Standard polar	33892256
N-Acetylmannosamine-6P,4TMS,isomer #11	CC(=O)N([C@@H]1[C@H](O)O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	2452.7	Semi standard non polar	33892256
N-Acetylmannosamine-6P,4TMS,isomer #11	CC(=O)N([C@@H]1[C@H](O)O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	2530.5	Standard non polar	33892256
N-Acetylmannosamine-6P,4TMS,isomer #11	CC(=O)N([C@@H]1[C@H](O)O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	2968.9	Standard polar	33892256
N-Acetylmannosamine-6P,4TMS,isomer #2	CC(=O)N([C@@H]1[C@H](O[Si](C)(C)C)O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	2388.3	Semi standard non polar	33892256
N-Acetylmannosamine-6P,4TMS,isomer #2	CC(=O)N([C@@H]1[C@H](O[Si](C)(C)C)O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	2521.2	Standard non polar	33892256
N-Acetylmannosamine-6P,4TMS,isomer #2	CC(=O)N([C@@H]1[C@H](O[Si](C)(C)C)O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	3296.9	Standard polar	33892256
N-Acetylmannosamine-6P,4TMS,isomer #3	CC(=O)N[C@@H]1[C@H](O[Si](C)(C)C)O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	2472.3	Semi standard non polar	33892256
N-Acetylmannosamine-6P,4TMS,isomer #3	CC(=O)N[C@@H]1[C@H](O[Si](C)(C)C)O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	2494.6	Standard non polar	33892256
N-Acetylmannosamine-6P,4TMS,isomer #3	CC(=O)N[C@@H]1[C@H](O[Si](C)(C)C)O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	3020.9	Standard polar	33892256
N-Acetylmannosamine-6P,4TMS,isomer #4	CC(=O)N([C@@H]1[C@H](O[Si](C)(C)C)O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O)[Si](C)(C)C	2421.0	Semi standard non polar	33892256
N-Acetylmannosamine-6P,4TMS,isomer #4	CC(=O)N([C@@H]1[C@H](O[Si](C)(C)C)O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O)[Si](C)(C)C	2510.9	Standard non polar	33892256
N-Acetylmannosamine-6P,4TMS,isomer #4	CC(=O)N([C@@H]1[C@H](O[Si](C)(C)C)O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O)[Si](C)(C)C	3121.2	Standard polar	33892256
N-Acetylmannosamine-6P,4TMS,isomer #5	CC(=O)N[C@@H]1[C@H](O[Si](C)(C)C)O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	2467.4	Semi standard non polar	33892256
N-Acetylmannosamine-6P,4TMS,isomer #5	CC(=O)N[C@@H]1[C@H](O[Si](C)(C)C)O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	2488.1	Standard non polar	33892256
N-Acetylmannosamine-6P,4TMS,isomer #5	CC(=O)N[C@@H]1[C@H](O[Si](C)(C)C)O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	2980.8	Standard polar	33892256
N-Acetylmannosamine-6P,4TMS,isomer #6	CC(=O)N([C@@H]1[C@H](O[Si](C)(C)C)O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	2433.8	Semi standard non polar	33892256
N-Acetylmannosamine-6P,4TMS,isomer #6	CC(=O)N([C@@H]1[C@H](O[Si](C)(C)C)O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	2498.2	Standard non polar	33892256
N-Acetylmannosamine-6P,4TMS,isomer #6	CC(=O)N([C@@H]1[C@H](O[Si](C)(C)C)O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	3133.1	Standard polar	33892256
N-Acetylmannosamine-6P,4TMS,isomer #7	CC(=O)N([C@@H]1[C@H](O[Si](C)(C)C)O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@@H]1O)[Si](C)(C)C	2403.4	Semi standard non polar	33892256
N-Acetylmannosamine-6P,4TMS,isomer #7	CC(=O)N([C@@H]1[C@H](O[Si](C)(C)C)O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@@H]1O)[Si](C)(C)C	2542.9	Standard non polar	33892256
N-Acetylmannosamine-6P,4TMS,isomer #7	CC(=O)N([C@@H]1[C@H](O[Si](C)(C)C)O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@@H]1O)[Si](C)(C)C	3024.6	Standard polar	33892256
N-Acetylmannosamine-6P,4TMS,isomer #8	CC(=O)N[C@@H]1[C@H](O)O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2487.5	Semi standard non polar	33892256
N-Acetylmannosamine-6P,4TMS,isomer #8	CC(=O)N[C@@H]1[C@H](O)O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2507.0	Standard non polar	33892256
N-Acetylmannosamine-6P,4TMS,isomer #8	CC(=O)N[C@@H]1[C@H](O)O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3016.2	Standard polar	33892256
N-Acetylmannosamine-6P,4TMS,isomer #9	CC(=O)N([C@@H]1[C@H](O)O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	2434.7	Semi standard non polar	33892256
N-Acetylmannosamine-6P,4TMS,isomer #9	CC(=O)N([C@@H]1[C@H](O)O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	2500.0	Standard non polar	33892256
N-Acetylmannosamine-6P,4TMS,isomer #9	CC(=O)N([C@@H]1[C@H](O)O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	3128.0	Standard polar	33892256
N-Acetylmannosamine-6P,5TMS,isomer #1	CC(=O)N[C@@H]1[C@H](O[Si](C)(C)C)O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2477.9	Semi standard non polar	33892256
N-Acetylmannosamine-6P,5TMS,isomer #1	CC(=O)N[C@@H]1[C@H](O[Si](C)(C)C)O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2501.0	Standard non polar	33892256
N-Acetylmannosamine-6P,5TMS,isomer #1	CC(=O)N[C@@H]1[C@H](O[Si](C)(C)C)O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2865.4	Standard polar	33892256
N-Acetylmannosamine-6P,5TMS,isomer #2	CC(=O)N([C@@H]1[C@H](O[Si](C)(C)C)O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	2470.1	Semi standard non polar	33892256
N-Acetylmannosamine-6P,5TMS,isomer #2	CC(=O)N([C@@H]1[C@H](O[Si](C)(C)C)O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	2511.7	Standard non polar	33892256
N-Acetylmannosamine-6P,5TMS,isomer #2	CC(=O)N([C@@H]1[C@H](O[Si](C)(C)C)O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	2932.6	Standard polar	33892256
N-Acetylmannosamine-6P,5TMS,isomer #3	CC(=O)N([C@@H]1[C@H](O[Si](C)(C)C)O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O)[Si](C)(C)C	2468.1	Semi standard non polar	33892256
N-Acetylmannosamine-6P,5TMS,isomer #3	CC(=O)N([C@@H]1[C@H](O[Si](C)(C)C)O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O)[Si](C)(C)C	2545.5	Standard non polar	33892256
N-Acetylmannosamine-6P,5TMS,isomer #3	CC(=O)N([C@@H]1[C@H](O[Si](C)(C)C)O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O)[Si](C)(C)C	2805.4	Standard polar	33892256
N-Acetylmannosamine-6P,5TMS,isomer #4	CC(=O)N([C@@H]1[C@H](O[Si](C)(C)C)O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	2478.7	Semi standard non polar	33892256
N-Acetylmannosamine-6P,5TMS,isomer #4	CC(=O)N([C@@H]1[C@H](O[Si](C)(C)C)O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	2532.6	Standard non polar	33892256
N-Acetylmannosamine-6P,5TMS,isomer #4	CC(=O)N([C@@H]1[C@H](O[Si](C)(C)C)O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	2827.4	Standard polar	33892256
N-Acetylmannosamine-6P,5TMS,isomer #5	CC(=O)N([C@@H]1[C@H](O)O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	2479.1	Semi standard non polar	33892256
N-Acetylmannosamine-6P,5TMS,isomer #5	CC(=O)N([C@@H]1[C@H](O)O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	2539.4	Standard non polar	33892256
N-Acetylmannosamine-6P,5TMS,isomer #5	CC(=O)N([C@@H]1[C@H](O)O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	2813.4	Standard polar	33892256
N-Acetylmannosamine-6P,6TMS,isomer #1	CC(=O)N([C@@H]1[C@H](O[Si](C)(C)C)O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	2525.4	Semi standard non polar	33892256
N-Acetylmannosamine-6P,6TMS,isomer #1	CC(=O)N([C@@H]1[C@H](O[Si](C)(C)C)O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	2552.6	Standard non polar	33892256
N-Acetylmannosamine-6P,6TMS,isomer #1	CC(=O)N([C@@H]1[C@H](O[Si](C)(C)C)O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	2716.6	Standard polar	33892256
N-Acetylmannosamine-6P,1TBDMS,isomer #1	CC(=O)N[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O	2554.8	Semi standard non polar	33892256
N-Acetylmannosamine-6P,1TBDMS,isomer #2	CC(=O)N[C@@H]1[C@H](O)O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	2621.5	Semi standard non polar	33892256
N-Acetylmannosamine-6P,1TBDMS,isomer #3	CC(=O)N[C@@H]1[C@H](O)O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	2591.5	Semi standard non polar	33892256
N-Acetylmannosamine-6P,1TBDMS,isomer #4	CC(=O)N[C@@H]1[C@H](O)O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	2680.0	Semi standard non polar	33892256
N-Acetylmannosamine-6P,1TBDMS,isomer #5	CC(=O)N([C@@H]1[C@H](O)O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O)[Si](C)(C)C(C)(C)C	2601.6	Semi standard non polar	33892256
N-Acetylmannosamine-6P,2TBDMS,isomer #1	CC(=O)N[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	2750.2	Semi standard non polar	33892256
N-Acetylmannosamine-6P,2TBDMS,isomer #10	CC(=O)N[C@@H]1[C@H](O)O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	2919.3	Semi standard non polar	33892256
N-Acetylmannosamine-6P,2TBDMS,isomer #11	CC(=O)N([C@@H]1[C@H](O)O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O)[Si](C)(C)C(C)(C)C	2858.7	Semi standard non polar	33892256
N-Acetylmannosamine-6P,2TBDMS,isomer #2	CC(=O)N[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	2755.6	Semi standard non polar	33892256
N-Acetylmannosamine-6P,2TBDMS,isomer #3	CC(=O)N[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	2816.4	Semi standard non polar	33892256
N-Acetylmannosamine-6P,2TBDMS,isomer #4	CC(=O)N([C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O)[Si](C)(C)C(C)(C)C	2741.5	Semi standard non polar	33892256
N-Acetylmannosamine-6P,2TBDMS,isomer #5	CC(=O)N[C@@H]1[C@H](O)O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	2783.3	Semi standard non polar	33892256
N-Acetylmannosamine-6P,2TBDMS,isomer #6	CC(=O)N[C@@H]1[C@H](O)O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	2866.6	Semi standard non polar	33892256
N-Acetylmannosamine-6P,2TBDMS,isomer #7	CC(=O)N([C@@H]1[C@H](O)O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O)[Si](C)(C)C(C)(C)C	2789.2	Semi standard non polar	33892256
N-Acetylmannosamine-6P,2TBDMS,isomer #8	CC(=O)N[C@@H]1[C@H](O)O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	2851.8	Semi standard non polar	33892256
N-Acetylmannosamine-6P,2TBDMS,isomer #9	CC(=O)N([C@@H]1[C@H](O)O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2771.6	Semi standard non polar	33892256
N-Acetylmannosamine-6P,3TBDMS,isomer #1	CC(=O)N[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	2985.8	Semi standard non polar	33892256
N-Acetylmannosamine-6P,3TBDMS,isomer #10	CC(=O)N[C@@H]1[C@H](O)O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3123.2	Semi standard non polar	33892256
N-Acetylmannosamine-6P,3TBDMS,isomer #11	CC(=O)N([C@@H]1[C@H](O)O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O)[Si](C)(C)C(C)(C)C	3050.7	Semi standard non polar	33892256
N-Acetylmannosamine-6P,3TBDMS,isomer #12	CC(=O)N[C@@H]1[C@H](O)O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3101.2	Semi standard non polar	33892256
N-Acetylmannosamine-6P,3TBDMS,isomer #13	CC(=O)N([C@@H]1[C@H](O)O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3028.9	Semi standard non polar	33892256
N-Acetylmannosamine-6P,3TBDMS,isomer #14	CC(=O)N([C@@H]1[C@H](O)O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O)[Si](C)(C)C(C)(C)C	3071.4	Semi standard non polar	33892256
N-Acetylmannosamine-6P,3TBDMS,isomer #2	CC(=O)N[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3042.7	Semi standard non polar	33892256
N-Acetylmannosamine-6P,3TBDMS,isomer #3	CC(=O)N([C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O)[Si](C)(C)C(C)(C)C	2978.4	Semi standard non polar	33892256
N-Acetylmannosamine-6P,3TBDMS,isomer #4	CC(=O)N[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3022.0	Semi standard non polar	33892256
N-Acetylmannosamine-6P,3TBDMS,isomer #5	CC(=O)N([C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2978.8	Semi standard non polar	33892256
N-Acetylmannosamine-6P,3TBDMS,isomer #6	CC(=O)N[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	3078.4	Semi standard non polar	33892256
N-Acetylmannosamine-6P,3TBDMS,isomer #7	CC(=O)N([C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O)[Si](C)(C)C(C)(C)C	2989.6	Semi standard non polar	33892256
N-Acetylmannosamine-6P,3TBDMS,isomer #8	CC(=O)N[C@@H]1[C@H](O)O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3063.2	Semi standard non polar	33892256
N-Acetylmannosamine-6P,3TBDMS,isomer #9	CC(=O)N([C@@H]1[C@H](O)O[C@H](COP(=O)(O)O)[C@@H](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	2995.8	Semi standard non polar	33892256
N-Acetylmannosamine-6P,4TBDMS,isomer #1	CC(=O)N[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3241.0	Semi standard non polar	33892256
N-Acetylmannosamine-6P,4TBDMS,isomer #1	CC(=O)N[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3189.4	Standard non polar	33892256
N-Acetylmannosamine-6P,4TBDMS,isomer #1	CC(=O)N[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3417.9	Standard polar	33892256
N-Acetylmannosamine-6P,4TBDMS,isomer #10	CC(=O)N([C@@H]1[C@H](O)O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O)[Si](C)(C)C(C)(C)C	3277.1	Semi standard non polar	33892256
N-Acetylmannosamine-6P,4TBDMS,isomer #10	CC(=O)N([C@@H]1[C@H](O)O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O)[Si](C)(C)C(C)(C)C	3260.1	Standard non polar	33892256
N-Acetylmannosamine-6P,4TBDMS,isomer #10	CC(=O)N([C@@H]1[C@H](O)O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O)[Si](C)(C)C(C)(C)C	3262.1	Standard polar	33892256
N-Acetylmannosamine-6P,4TBDMS,isomer #11	CC(=O)N([C@@H]1[C@H](O)O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3254.0	Semi standard non polar	33892256
N-Acetylmannosamine-6P,4TBDMS,isomer #11	CC(=O)N([C@@H]1[C@H](O)O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3242.6	Standard non polar	33892256
N-Acetylmannosamine-6P,4TBDMS,isomer #11	CC(=O)N([C@@H]1[C@H](O)O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3286.7	Standard polar	33892256
N-Acetylmannosamine-6P,4TBDMS,isomer #2	CC(=O)N([C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](COP(=O)(O)O)[C@@H](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	3214.0	Semi standard non polar	33892256
N-Acetylmannosamine-6P,4TBDMS,isomer #2	CC(=O)N([C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](COP(=O)(O)O)[C@@H](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	3272.0	Standard non polar	33892256
N-Acetylmannosamine-6P,4TBDMS,isomer #2	CC(=O)N([C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](COP(=O)(O)O)[C@@H](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	3509.8	Standard polar	33892256
N-Acetylmannosamine-6P,4TBDMS,isomer #3	CC(=O)N[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3301.0	Semi standard non polar	33892256
N-Acetylmannosamine-6P,4TBDMS,isomer #3	CC(=O)N[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3199.5	Standard non polar	33892256
N-Acetylmannosamine-6P,4TBDMS,isomer #3	CC(=O)N[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3319.0	Standard polar	33892256
N-Acetylmannosamine-6P,4TBDMS,isomer #4	CC(=O)N([C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O)[Si](C)(C)C(C)(C)C	3225.8	Semi standard non polar	33892256
N-Acetylmannosamine-6P,4TBDMS,isomer #4	CC(=O)N([C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O)[Si](C)(C)C(C)(C)C	3259.1	Standard non polar	33892256
N-Acetylmannosamine-6P,4TBDMS,isomer #4	CC(=O)N([C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O)[Si](C)(C)C(C)(C)C	3378.3	Standard polar	33892256
N-Acetylmannosamine-6P,4TBDMS,isomer #5	CC(=O)N[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3271.5	Semi standard non polar	33892256
N-Acetylmannosamine-6P,4TBDMS,isomer #5	CC(=O)N[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3189.3	Standard non polar	33892256
N-Acetylmannosamine-6P,4TBDMS,isomer #5	CC(=O)N[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3297.9	Standard polar	33892256
N-Acetylmannosamine-6P,4TBDMS,isomer #6	CC(=O)N([C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3220.1	Semi standard non polar	33892256
N-Acetylmannosamine-6P,4TBDMS,isomer #6	CC(=O)N([C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3231.8	Standard non polar	33892256
N-Acetylmannosamine-6P,4TBDMS,isomer #6	CC(=O)N([C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3391.3	Standard polar	33892256
N-Acetylmannosamine-6P,4TBDMS,isomer #7	CC(=O)N([C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O)[Si](C)(C)C(C)(C)C	3221.1	Semi standard non polar	33892256
N-Acetylmannosamine-6P,4TBDMS,isomer #7	CC(=O)N([C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O)[Si](C)(C)C(C)(C)C	3243.9	Standard non polar	33892256
N-Acetylmannosamine-6P,4TBDMS,isomer #7	CC(=O)N([C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O)[Si](C)(C)C(C)(C)C	3324.9	Standard polar	33892256
N-Acetylmannosamine-6P,4TBDMS,isomer #8	CC(=O)N[C@@H]1[C@H](O)O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3308.7	Semi standard non polar	33892256
N-Acetylmannosamine-6P,4TBDMS,isomer #8	CC(=O)N[C@@H]1[C@H](O)O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3229.0	Standard non polar	33892256
N-Acetylmannosamine-6P,4TBDMS,isomer #8	CC(=O)N[C@@H]1[C@H](O)O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3314.9	Standard polar	33892256
N-Acetylmannosamine-6P,4TBDMS,isomer #9	CC(=O)N([C@@H]1[C@H](O)O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](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	3249.4	Semi standard non polar	33892256
N-Acetylmannosamine-6P,4TBDMS,isomer #9	CC(=O)N([C@@H]1[C@H](O)O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](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	3258.3	Standard non polar	33892256
N-Acetylmannosamine-6P,4TBDMS,isomer #9	CC(=O)N([C@@H]1[C@H](O)O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](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	3387.8	Standard polar	33892256
N-Acetylmannosamine-6P,5TBDMS,isomer #1	CC(=O)N[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3485.9	Semi standard non polar	33892256
N-Acetylmannosamine-6P,5TBDMS,isomer #1	CC(=O)N[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3327.1	Standard non polar	33892256
N-Acetylmannosamine-6P,5TBDMS,isomer #1	CC(=O)N[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3263.6	Standard polar	33892256
N-Acetylmannosamine-6P,5TBDMS,isomer #2	CC(=O)N([C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](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	3435.5	Semi standard non polar	33892256
N-Acetylmannosamine-6P,5TBDMS,isomer #2	CC(=O)N([C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](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	3385.5	Standard non polar	33892256
N-Acetylmannosamine-6P,5TBDMS,isomer #2	CC(=O)N([C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](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	3311.5	Standard polar	33892256
N-Acetylmannosamine-6P,5TBDMS,isomer #3	CC(=O)N([C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O)[Si](C)(C)C(C)(C)C	3432.7	Semi standard non polar	33892256
N-Acetylmannosamine-6P,5TBDMS,isomer #3	CC(=O)N([C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O)[Si](C)(C)C(C)(C)C	3391.2	Standard non polar	33892256
N-Acetylmannosamine-6P,5TBDMS,isomer #3	CC(=O)N([C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O)[Si](C)(C)C(C)(C)C	3221.4	Standard polar	33892256
N-Acetylmannosamine-6P,5TBDMS,isomer #4	CC(=O)N([C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3421.1	Semi standard non polar	33892256
N-Acetylmannosamine-6P,5TBDMS,isomer #4	CC(=O)N([C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3360.7	Standard non polar	33892256
N-Acetylmannosamine-6P,5TBDMS,isomer #4	CC(=O)N([C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3248.2	Standard polar	33892256
N-Acetylmannosamine-6P,5TBDMS,isomer #5	CC(=O)N([C@@H]1[C@H](O)O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](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	3449.0	Semi standard non polar	33892256
N-Acetylmannosamine-6P,5TBDMS,isomer #5	CC(=O)N([C@@H]1[C@H](O)O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](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	3390.3	Standard non polar	33892256
N-Acetylmannosamine-6P,5TBDMS,isomer #5	CC(=O)N([C@@H]1[C@H](O)O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](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	3230.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetylmannosamine-6P GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetylmannosamine-6P 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 - N-Acetylmannosamine-6P 10V, Positive-QTOF	splash10-0udi-2196000000-9dd5511e91b5c5281b9d	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetylmannosamine-6P 20V, Positive-QTOF	splash10-0w2a-6591000000-f1b0823610fe8e2a6894	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetylmannosamine-6P 40V, Positive-QTOF	splash10-06r5-8900000000-798d8ae95aa6c73d4736	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetylmannosamine-6P 10V, Negative-QTOF	splash10-0ufr-5931000000-8e9ca11169537ea9f6e6	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetylmannosamine-6P 20V, Negative-QTOF	splash10-004i-9000000000-8fd49fec78e68cce3d17	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetylmannosamine-6P 40V, Negative-QTOF	splash10-004i-9000000000-15ea1ed51fd1df345b0f	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetylmannosamine-6P 10V, Positive-QTOF	splash10-0udi-0393000000-d1dd3875fcda98185905	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetylmannosamine-6P 20V, Positive-QTOF	splash10-0udi-2692000000-6d48d468a379d10f1080	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetylmannosamine-6P 40V, Positive-QTOF	splash10-000t-9200000000-ceb982e51eab41177ff3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetylmannosamine-6P 10V, Negative-QTOF	splash10-0f92-9034000000-ec11d92a6d8dc4228cbe	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetylmannosamine-6P 20V, Negative-QTOF	splash10-004i-9010000000-499ace1dadd3a5590458	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetylmannosamine-6P 40V, Negative-QTOF	splash10-004i-9000000000-4bf2b9a14f4e1c8fc62a	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

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

101265229

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

Not Available

Showing metabocard for N-Acetylmannosamine-6P (HMDB0062500)

MOL for HMDB0062500 (N-Acetylmannosamine-6P)

3D MOL for HMDB0062500 (N-Acetylmannosamine-6P)

3D SDF for HMDB0062500 (N-Acetylmannosamine-6P)

3D-SDF for HMDB0062500 (N-Acetylmannosamine-6P)

PDB for HMDB0062500 (N-Acetylmannosamine-6P)

3D PDB for HMDB0062500 (N-Acetylmannosamine-6P)

SMILES for HMDB0062500 (N-Acetylmannosamine-6P)

INCHI for HMDB0062500 (N-Acetylmannosamine-6P)

Structure for HMDB0062500 (N-Acetylmannosamine-6P)

3D Structure for HMDB0062500 (N-Acetylmannosamine-6P)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra