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enzymes (1) Show 1 protein

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2021-10-13 04:31:04 UTC

HMDB ID

HMDB0000794

Secondary Accession Numbers

HMDB00794

Metabolite Identification

Common Name

N-Acetyl-9-O-acetylneuraminic acid

Description

N-Acetyl-9-O-acetylneuraminic acid (alternatively 9-O-acetyl-N-acetylneuraminic acid) is an O acetylated sialic acid identified in human colon by using high-pressure liquid chromatography and gas-liquid chromatography/mass spectrometry (PMID 3623000 ). It also has been suggested that 9-O-acetyl-N-acetylneuraminic acid is an essential component of the cell surface receptor of influenza C virus (PMID 3700379 ).

Structure

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

HMDB0000794
     RDKit          3D
N-Acetyl-9-O-acetylneuraminic acid
 45 45  0  0  0  0  0  0  0  0999 V2000
    0.1698    4.2433   -0.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2679    2.8626   -0.9526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1380    2.6100   -1.8102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6323    1.8873   -0.4695 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5491    0.5194   -0.9826 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6471    0.4966   -2.0772 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4156   -0.5301   -2.9882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0269    0.3826   -1.4464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0119   -0.8615   -0.5779 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4619   -0.4961    0.6868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9273   -1.8701   -1.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7022   -2.3369   -2.3172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0542   -2.3432   -0.5118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7435   -1.4269   -0.5659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8019   -0.5309    0.0265 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3084   -1.4402    0.3967 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3116   -2.4063    1.2623 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4543   -0.8763    1.1750 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0771   -0.2359    2.3490 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4726   -0.1311    0.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6574    0.0646    1.0512 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4578   -0.9717    1.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7129   -0.6322    2.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1848   -2.1760    1.2381 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1834    4.6900   -0.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3385    4.2310    0.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4228    4.9128   -1.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3508    2.0934    0.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3688    0.3156   -1.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6492    1.4412   -2.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9634   -0.3199   -3.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7388    0.2560   -2.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2614    1.2845   -0.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2947   -1.1872    1.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0899   -3.2216   -0.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2729   -0.1323    0.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -2.0153   -0.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8385   -1.8509    1.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0004   -1.7988    1.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6653   -0.9041    2.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0966    0.8487    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6689   -0.7588   -0.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5236   -0.5220    1.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5284    0.3050    2.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9288   -1.4683    2.8941 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  1
  9 11  1  0
 11 12  2  0
 11 13  1  0
  9 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 15  5  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  5 29  1  6
  6 30  1  6
  7 31  1  0
  8 32  1  0
  8 33  1  0
 10 34  1  0
 13 35  1  0
 15 36  1  1
 16 37  1  6
 17 38  1  0
 18 39  1  1
 19 40  1  0
 20 41  1  0
 20 42  1  0
 23 43  1  0
 23 44  1  0
 23 45  1  0
M  END

N-Acetyl-9-O-acetylneuraminic acid.mol
  Mrv1652305231920212D          

 24 24  0  0  0  0            999 V2000
    0.9966    1.9279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.1526    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5269    1.0094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.3276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -0.9099    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -1.3224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.3224    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -2.1474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.9099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.3224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.3276    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.1526    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    1.5651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4663    2.5599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8091    2.0711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.5599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.5599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.1526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  6  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
  2 16  1  0  0  0  0
  1 17  2  0  0  0  0
  1 18  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 11 19  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 13 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0000794

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H21NO10/c1-5(15)14-9-7(17)3-13(22,12(20)21)24-11(9)10(19)8(18)4-23-6(2)16/h7-11,17-19,22H,3-4H2,1-2H3,(H,14,15)(H,20,21)/t7-,8+,9+,10+,11+,13-/m0/s1

> <INCHI_KEY>
NYWZBRWKDRMPAS-GRRZBWEESA-N

> <FORMULA>
C13H21NO10

> <MOLECULAR_WEIGHT>
351.3065

> <EXACT_MASS>
351.116545897

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
31.82084761600297

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4S,5R,6R)-6-[(1R,2R)-3-(acetyloxy)-1,2-dihydroxypropyl]-5-acetamido-2,4-dihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
-2.35

> <JCHEM_LOGP>
-3.122812108666666

> <ALOGPS_LOGS>
-0.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.106531603733684

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8360819006184834

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3427502330402574

> <JCHEM_POLAR_SURFACE_AREA>
182.85

> <JCHEM_REFRACTIVITY>
72.93289999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.03e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-O-acetylsialic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0000794
     RDKit          3D
N-Acetyl-9-O-acetylneuraminic acid
 45 45  0  0  0  0  0  0  0  0999 V2000
    0.1698    4.2433   -0.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2679    2.8626   -0.9526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1380    2.6100   -1.8102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6323    1.8873   -0.4695 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5491    0.5194   -0.9826 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6471    0.4966   -2.0772 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4156   -0.5301   -2.9882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0269    0.3826   -1.4464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0119   -0.8615   -0.5779 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4619   -0.4961    0.6868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9273   -1.8701   -1.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7022   -2.3369   -2.3172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0542   -2.3432   -0.5118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7435   -1.4269   -0.5659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8019   -0.5309    0.0265 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3084   -1.4402    0.3967 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3116   -2.4063    1.2623 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4543   -0.8763    1.1750 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0771   -0.2359    2.3490 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4726   -0.1311    0.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6574    0.0646    1.0512 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4578   -0.9717    1.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7129   -0.6322    2.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1848   -2.1760    1.2381 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1834    4.6900   -0.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3385    4.2310    0.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4228    4.9128   -1.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3508    2.0934    0.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3688    0.3156   -1.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6492    1.4412   -2.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9634   -0.3199   -3.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7388    0.2560   -2.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2614    1.2845   -0.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2947   -1.1872    1.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0899   -3.2216   -0.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2729   -0.1323    0.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -2.0153   -0.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8385   -1.8509    1.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0004   -1.7988    1.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6653   -0.9041    2.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0966    0.8487    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6689   -0.7588   -0.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5236   -0.5220    1.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5284    0.3050    2.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9288   -1.4683    2.8941 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  1
  9 11  1  0
 11 12  2  0
 11 13  1  0
  9 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 15  5  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  5 29  1  6
  6 30  1  6
  7 31  1  0
  8 32  1  0
  8 33  1  0
 10 34  1  0
 13 35  1  0
 15 36  1  1
 16 37  1  6
 17 38  1  0
 18 39  1  1
 19 40  1  0
 20 41  1  0
 20 42  1  0
 23 43  1  0
 23 44  1  0
 23 45  1  0
M  END

HEADER    PROTEIN                                 23-MAY-19   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: N-Acetyl-9-O-acetylneuraminic acid.mol            
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-MAY-19         0                                  
HETATM    1  C   UNK     0       1.860   3.599   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   2.152   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.850   1.884   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       1.334   0.612   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.000  -0.158   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -1.698   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.334  -2.468   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.334  -2.468   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.334  -4.008   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.667  -1.698   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.001  -2.468   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.334   0.612   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      -2.667  -0.158   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      -1.334   2.152   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.667   2.922   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.000   2.922   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.870   4.778   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       3.377   3.866   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       4.001  -4.008   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       5.335  -4.778   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.667  -4.778   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.001   0.612   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -4.001   2.152   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -5.335  -0.158   0.000  0.00  0.00           C+0
CONECT    1    2   17   18                                                  
CONECT    2    1    3    4   16                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   12                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   19                                                       
CONECT   12    5   13   14                                                  
CONECT   13   12   22                                                       
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14    2                                                       
CONECT   17    1                                                            
CONECT   18    1                                                            
CONECT   19   20   21   11                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   23   24   13                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   48    0
END

COMPND    HMDB0000794
HETATM    1  C1  UNL     1       0.170   4.243  -0.414  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.268   2.863  -0.953  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.138   2.610  -1.810  1.00  0.00           O  
HETATM    4  N1  UNL     1      -0.632   1.887  -0.470  1.00  0.00           N  
HETATM    5  C3  UNL     1      -0.549   0.519  -0.983  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.647   0.497  -2.077  1.00  0.00           C  
HETATM    7  O2  UNL     1      -1.416  -0.530  -2.988  1.00  0.00           O  
HETATM    8  C5  UNL     1      -3.027   0.383  -1.446  1.00  0.00           C  
HETATM    9  C6  UNL     1      -3.012  -0.862  -0.578  1.00  0.00           C  
HETATM   10  O3  UNL     1      -3.462  -0.496   0.687  1.00  0.00           O  
HETATM   11  C7  UNL     1      -3.927  -1.870  -1.171  1.00  0.00           C  
HETATM   12  O4  UNL     1      -3.702  -2.337  -2.317  1.00  0.00           O  
HETATM   13  O5  UNL     1      -5.054  -2.343  -0.512  1.00  0.00           O  
HETATM   14  O6  UNL     1      -1.744  -1.427  -0.566  1.00  0.00           O  
HETATM   15  C8  UNL     1      -0.802  -0.531   0.026  1.00  0.00           C  
HETATM   16  C9  UNL     1       0.308  -1.440   0.397  1.00  0.00           C  
HETATM   17  O7  UNL     1      -0.312  -2.406   1.262  1.00  0.00           O  
HETATM   18  C10 UNL     1       1.454  -0.876   1.175  1.00  0.00           C  
HETATM   19  O8  UNL     1       1.077  -0.236   2.349  1.00  0.00           O  
HETATM   20  C11 UNL     1       2.473  -0.131   0.365  1.00  0.00           C  
HETATM   21  O9  UNL     1       3.657   0.065   1.051  1.00  0.00           O  
HETATM   22  C12 UNL     1       4.458  -0.972   1.459  1.00  0.00           C  
HETATM   23  C13 UNL     1       5.713  -0.632   2.202  1.00  0.00           C  
HETATM   24  O10 UNL     1       4.185  -2.176   1.238  1.00  0.00           O  
HETATM   25  H1  UNL     1       1.183   4.690  -0.355  1.00  0.00           H  
HETATM   26  H2  UNL     1      -0.339   4.231   0.576  1.00  0.00           H  
HETATM   27  H3  UNL     1      -0.423   4.913  -1.090  1.00  0.00           H  
HETATM   28  H4  UNL     1      -1.351   2.093   0.232  1.00  0.00           H  
HETATM   29  H5  UNL     1       0.369   0.316  -1.541  1.00  0.00           H  
HETATM   30  H6  UNL     1      -1.649   1.441  -2.656  1.00  0.00           H  
HETATM   31  H7  UNL     1      -1.963  -0.320  -3.785  1.00  0.00           H  
HETATM   32  H8  UNL     1      -3.739   0.256  -2.260  1.00  0.00           H  
HETATM   33  H9  UNL     1      -3.261   1.285  -0.886  1.00  0.00           H  
HETATM   34  H10 UNL     1      -3.295  -1.187   1.369  1.00  0.00           H  
HETATM   35  H11 UNL     1      -5.090  -3.222  -0.012  1.00  0.00           H  
HETATM   36  H12 UNL     1      -1.273  -0.132   0.956  1.00  0.00           H  
HETATM   37  H13 UNL     1       0.641  -2.015  -0.477  1.00  0.00           H  
HETATM   38  H14 UNL     1      -0.838  -1.851   1.910  1.00  0.00           H  
HETATM   39  H15 UNL     1       2.000  -1.799   1.562  1.00  0.00           H  
HETATM   40  H16 UNL     1       0.665  -0.904   2.931  1.00  0.00           H  
HETATM   41  H17 UNL     1       2.097   0.849   0.000  1.00  0.00           H  
HETATM   42  H18 UNL     1       2.669  -0.759  -0.556  1.00  0.00           H  
HETATM   43  H19 UNL     1       6.524  -0.522   1.460  1.00  0.00           H  
HETATM   44  H20 UNL     1       5.528   0.305   2.776  1.00  0.00           H  
HETATM   45  H21 UNL     1       5.929  -1.468   2.894  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3    3    4
CONECT    4    5   28
CONECT    5    6   15   29
CONECT    6    7    8   30
CONECT    7   31
CONECT    8    9   32   33
CONECT    9   10   11   14
CONECT   10   34
CONECT   11   12   12   13
CONECT   13   35
CONECT   14   15
CONECT   15   16   36
CONECT   16   17   18   37
CONECT   17   38
CONECT   18   19   20   39
CONECT   19   40
CONECT   20   21   41   42
CONECT   21   22
CONECT   22   23   24   24
CONECT   23   43   44   45
END

HMDB0000794
     RDKit          3D
N-Acetyl-9-O-acetylneuraminic acid
 45 45  0  0  0  0  0  0  0  0999 V2000
    0.1698    4.2433   -0.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2679    2.8626   -0.9526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1380    2.6100   -1.8102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6323    1.8873   -0.4695 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5491    0.5194   -0.9826 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6471    0.4966   -2.0772 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4156   -0.5301   -2.9882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0269    0.3826   -1.4464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0119   -0.8615   -0.5779 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4619   -0.4961    0.6868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9273   -1.8701   -1.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7022   -2.3369   -2.3172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0542   -2.3432   -0.5118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7435   -1.4269   -0.5659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8019   -0.5309    0.0265 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3084   -1.4402    0.3967 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3116   -2.4063    1.2623 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4543   -0.8763    1.1750 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0771   -0.2359    2.3490 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4726   -0.1311    0.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6574    0.0646    1.0512 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4578   -0.9717    1.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7129   -0.6322    2.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1848   -2.1760    1.2381 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1834    4.6900   -0.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3385    4.2310    0.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4228    4.9128   -1.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3508    2.0934    0.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3688    0.3156   -1.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6492    1.4412   -2.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9634   -0.3199   -3.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7388    0.2560   -2.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2614    1.2845   -0.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2947   -1.1872    1.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0899   -3.2216   -0.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2729   -0.1323    0.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -2.0153   -0.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8385   -1.8509    1.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0004   -1.7988    1.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6653   -0.9041    2.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0966    0.8487    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6689   -0.7588   -0.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5236   -0.5220    1.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5284    0.3050    2.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9288   -1.4683    2.8941 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  1
  9 11  1  0
 11 12  2  0
 11 13  1  0
  9 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 15  5  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  5 29  1  6
  6 30  1  6
  7 31  1  0
  8 32  1  0
  8 33  1  0
 10 34  1  0
 13 35  1  0
 15 36  1  1
 16 37  1  6
 17 38  1  0
 18 39  1  1
 19 40  1  0
 20 41  1  0
 20 42  1  0
 23 43  1  0
 23 44  1  0
 23 45  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
9-Anana	ChEBI
9-O-Acetyl-N-acetylneuraminic acid	ChEBI
9-O-Acetylsialic acid	ChEBI
9-O-Acetyl-N-acetylneuraminate	Generator
9-O-Acetylsialate	Generator
N-Acetyl-9-O-acetylneuraminate	Generator
N,9-O-Diacetylneuraminate	HMDB
N,9-O-Diacetylneuraminic acid	HMDB
Neu5,9ac2	HMDB

Chemical Formula

C₁₃H₂₁NO₁₀

Average Molecular Weight

351.3065

Monoisotopic Molecular Weight

351.116545897

IUPAC Name

(2S,4S,5R,6R)-6-[(1R,2R)-3-(acetyloxy)-1,2-dihydroxypropyl]-5-acetamido-2,4-dihydroxyoxane-2-carboxylic acid

Traditional Name

9-O-acetylsialic acid

CAS Registry Number

55717-54-9

SMILES

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

InChI Identifier

InChI=1S/C13H21NO10/c1-5(15)14-9-7(17)3-13(22,12(20)21)24-11(9)10(19)8(18)4-23-6(2)16/h7-11,17-19,22H,3-4H2,1-2H3,(H,14,15)(H,20,21)/t7-,8+,9+,10+,11+,13-/m0/s1

InChI Key

NYWZBRWKDRMPAS-GRRZBWEESA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as neuraminic acids. These are carbohydrate derivatives containing a neuraminic acid moiety.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Neuraminic acids

Alternative Parents

Substituents

Neuraminic acid
C-glucuronide
C-glycosyl compound
Glycosyl compound
Alpha-hydroxy acid
Dicarboxylic acid or derivatives
Hydroxy acid
Pyran
Oxane
Carboxylic acid ester
Hemiacetal
Secondary alcohol
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic nitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organic oxide
Carbonyl group
Alcohol
Organonitrogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

N-acetyl-O-acetylneuraminic acid (CHEBI:21500 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Cytoplasm (HMDB: HMDB0000794)

Cytoplasm (HMDB: HMDB0000794)

Source

Endogenous

Endogenous (HMDB: HMDB0000794)

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

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)

Equine

Horse (FooDB: FOOD00378)

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	1000000 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	103 g/L	ALOGPS
logP	-2.4	ALOGPS
logP	-3.1	ChemAxon
logS	-0.53	ALOGPS
pKa (Strongest Acidic)	2.84	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	182.85 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	72.93 m³·mol⁻¹	ChemAxon
Polarizability	31.82 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
DarkChem	[M+H]+	180.977	31661259
DarkChem	[M-H]-	173.897	31661259
AllCCS	[M+H]+	178.703	32859911
AllCCS	[M-H]-	178.122	32859911
DeepCCS	[M+H]+	178.439	30932474
DeepCCS	[M-H]-	176.044	30932474
DeepCCS	[M-2H]-	209.084	30932474
DeepCCS	[M+Na]+	184.352	30932474
AllCCS	[M+H]+	178.7	32859911
AllCCS	[M+H-H2O]+	175.9	32859911
AllCCS	[M+NH4]+	181.3	32859911
AllCCS	[M+Na]+	182.1	32859911
AllCCS	[M-H]-	178.1	32859911
AllCCS	[M+Na-2H]-	178.2	32859911
AllCCS	[M+HCOO]-	178.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-Acetyl-9-O-acetylneuraminic acid	CC(=O)N[C@@H]1[C@@H](O)C[C@](O)(O[C@H]1[C@H](O)[C@H](O)COC(C)=O)C(O)=O	4335.0	Standard polar	33892256
N-Acetyl-9-O-acetylneuraminic acid	CC(=O)N[C@@H]1[C@@H](O)C[C@](O)(O[C@H]1[C@H](O)[C@H](O)COC(C)=O)C(O)=O	2376.4	Standard non polar	33892256
N-Acetyl-9-O-acetylneuraminic acid	CC(=O)N[C@@H]1[C@@H](O)C[C@](O)(O[C@H]1[C@H](O)[C@H](O)COC(C)=O)C(O)=O	2887.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-Acetyl-9-O-acetylneuraminic acid,1TMS,isomer #1	CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)COC(C)=O	2530.9	Semi standard non polar	33892256
N-Acetyl-9-O-acetylneuraminic acid,1TMS,isomer #2	CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)COC(C)=O	2577.8	Semi standard non polar	33892256
N-Acetyl-9-O-acetylneuraminic acid,1TMS,isomer #3	CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C)[C@H](O)COC(C)=O	2548.1	Semi standard non polar	33892256
N-Acetyl-9-O-acetylneuraminic acid,1TMS,isomer #4	CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O)[C@@H](COC(C)=O)O[Si](C)(C)C	2535.8	Semi standard non polar	33892256
N-Acetyl-9-O-acetylneuraminic acid,1TMS,isomer #5	CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O)[C@H](O)COC(C)=O	2514.7	Semi standard non polar	33892256
N-Acetyl-9-O-acetylneuraminic acid,1TMS,isomer #6	CC(=O)OC[C@@H](O)[C@@H](O)[C@@H]1O[C@](O)(C(=O)O)C[C@H](O)[C@H]1N(C(C)=O)[Si](C)(C)C	2561.3	Semi standard non polar	33892256
N-Acetyl-9-O-acetylneuraminic acid,2TMS,isomer #1	CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)COC(C)=O	2551.7	Semi standard non polar	33892256
N-Acetyl-9-O-acetylneuraminic acid,2TMS,isomer #10	CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O[Si](C)(C)C)[C@H](O)COC(C)=O	2562.4	Semi standard non polar	33892256
N-Acetyl-9-O-acetylneuraminic acid,2TMS,isomer #11	CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](COC(C)=O)O[Si](C)(C)C	2541.8	Semi standard non polar	33892256
N-Acetyl-9-O-acetylneuraminic acid,2TMS,isomer #12	CC(=O)OC[C@@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[C@](O)(C(=O)O)C[C@H](O)[C@H]1N(C(C)=O)[Si](C)(C)C	2562.8	Semi standard non polar	33892256
N-Acetyl-9-O-acetylneuraminic acid,2TMS,isomer #13	CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O)[C@@H](COC(C)=O)O[Si](C)(C)C	2520.9	Semi standard non polar	33892256
N-Acetyl-9-O-acetylneuraminic acid,2TMS,isomer #14	CC(=O)OC[C@@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[C@](O)(C(=O)O)C[C@H](O)[C@H]1N(C(C)=O)[Si](C)(C)C	2539.4	Semi standard non polar	33892256
N-Acetyl-9-O-acetylneuraminic acid,2TMS,isomer #15	CC(=O)OC[C@@H](O)[C@@H](O)[C@@H]1O[C@](O)(C(=O)O[Si](C)(C)C)C[C@H](O)[C@H]1N(C(C)=O)[Si](C)(C)C	2517.4	Semi standard non polar	33892256
N-Acetyl-9-O-acetylneuraminic acid,2TMS,isomer #2	CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O)[C@H](O)COC(C)=O	2502.0	Semi standard non polar	33892256
N-Acetyl-9-O-acetylneuraminic acid,2TMS,isomer #3	CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C)[C@H](O)COC(C)=O	2551.5	Semi standard non polar	33892256
N-Acetyl-9-O-acetylneuraminic acid,2TMS,isomer #4	CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O)[C@@H](COC(C)=O)O[Si](C)(C)C	2524.4	Semi standard non polar	33892256
N-Acetyl-9-O-acetylneuraminic acid,2TMS,isomer #5	CC(=O)OC[C@@H](O)[C@@H](O)[C@@H]1O[C@](O)(C(=O)O)C[C@H](O[Si](C)(C)C)[C@H]1N(C(C)=O)[Si](C)(C)C	2558.4	Semi standard non polar	33892256
N-Acetyl-9-O-acetylneuraminic acid,2TMS,isomer #6	CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O)[C@H](O)COC(C)=O	2523.0	Semi standard non polar	33892256
N-Acetyl-9-O-acetylneuraminic acid,2TMS,isomer #7	CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C)[C@H](O)COC(C)=O	2587.9	Semi standard non polar	33892256
N-Acetyl-9-O-acetylneuraminic acid,2TMS,isomer #8	CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](O)[C@@H](COC(C)=O)O[Si](C)(C)C	2573.1	Semi standard non polar	33892256
N-Acetyl-9-O-acetylneuraminic acid,2TMS,isomer #9	CC(=O)OC[C@@H](O)[C@@H](O)[C@@H]1O[C@](O[Si](C)(C)C)(C(=O)O)C[C@H](O)[C@H]1N(C(C)=O)[Si](C)(C)C	2583.1	Semi standard non polar	33892256
N-Acetyl-9-O-acetylneuraminic acid,3TMS,isomer #1	CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O)[C@H](O)COC(C)=O	2528.1	Semi standard non polar	33892256
N-Acetyl-9-O-acetylneuraminic acid,3TMS,isomer #10	CC(=O)OC[C@@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[C@](O)(C(=O)O)C[C@H](O[Si](C)(C)C)[C@H]1N(C(C)=O)[Si](C)(C)C	2563.8	Semi standard non polar	33892256
N-Acetyl-9-O-acetylneuraminic acid,3TMS,isomer #11	CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O[Si](C)(C)C)[C@H](O)COC(C)=O	2576.0	Semi standard non polar	33892256
N-Acetyl-9-O-acetylneuraminic acid,3TMS,isomer #12	CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O)[C@@H](COC(C)=O)O[Si](C)(C)C	2553.2	Semi standard non polar	33892256
N-Acetyl-9-O-acetylneuraminic acid,3TMS,isomer #13	CC(=O)OC[C@@H](O)[C@@H](O)[C@@H]1O[C@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)C[C@H](O)[C@H]1N(C(C)=O)[Si](C)(C)C	2555.5	Semi standard non polar	33892256
N-Acetyl-9-O-acetylneuraminic acid,3TMS,isomer #14	CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](COC(C)=O)O[Si](C)(C)C	2589.7	Semi standard non polar	33892256
N-Acetyl-9-O-acetylneuraminic acid,3TMS,isomer #15	CC(=O)OC[C@@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[C@](O[Si](C)(C)C)(C(=O)O)C[C@H](O)[C@H]1N(C(C)=O)[Si](C)(C)C	2605.1	Semi standard non polar	33892256
N-Acetyl-9-O-acetylneuraminic acid,3TMS,isomer #16	CC(=O)OC[C@@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[C@](O[Si](C)(C)C)(C(=O)O)C[C@H](O)[C@H]1N(C(C)=O)[Si](C)(C)C	2583.8	Semi standard non polar	33892256
N-Acetyl-9-O-acetylneuraminic acid,3TMS,isomer #17	CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](COC(C)=O)O[Si](C)(C)C	2576.4	Semi standard non polar	33892256
N-Acetyl-9-O-acetylneuraminic acid,3TMS,isomer #18	CC(=O)OC[C@@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[C@](O)(C(=O)O[Si](C)(C)C)C[C@H](O)[C@H]1N(C(C)=O)[Si](C)(C)C	2558.8	Semi standard non polar	33892256
N-Acetyl-9-O-acetylneuraminic acid,3TMS,isomer #19	CC(=O)OC[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[C@](O)(C(=O)O)C[C@H](O)[C@H]1N(C(C)=O)[Si](C)(C)C	2561.9	Semi standard non polar	33892256
N-Acetyl-9-O-acetylneuraminic acid,3TMS,isomer #2	CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C)[C@H](O)COC(C)=O	2592.5	Semi standard non polar	33892256
N-Acetyl-9-O-acetylneuraminic acid,3TMS,isomer #20	CC(=O)OC[C@@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[C@](O)(C(=O)O[Si](C)(C)C)C[C@H](O)[C@H]1N(C(C)=O)[Si](C)(C)C	2528.7	Semi standard non polar	33892256
N-Acetyl-9-O-acetylneuraminic acid,3TMS,isomer #3	CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](O)[C@@H](COC(C)=O)O[Si](C)(C)C	2570.7	Semi standard non polar	33892256
N-Acetyl-9-O-acetylneuraminic acid,3TMS,isomer #4	CC(=O)OC[C@@H](O)[C@@H](O)[C@@H]1O[C@](O[Si](C)(C)C)(C(=O)O)C[C@H](O[Si](C)(C)C)[C@H]1N(C(C)=O)[Si](C)(C)C	2581.2	Semi standard non polar	33892256
N-Acetyl-9-O-acetylneuraminic acid,3TMS,isomer #5	CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O[Si](C)(C)C)[C@H](O)COC(C)=O	2580.4	Semi standard non polar	33892256
N-Acetyl-9-O-acetylneuraminic acid,3TMS,isomer #6	CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O)[C@@H](COC(C)=O)O[Si](C)(C)C	2540.2	Semi standard non polar	33892256
N-Acetyl-9-O-acetylneuraminic acid,3TMS,isomer #7	CC(=O)OC[C@@H](O)[C@@H](O)[C@@H]1O[C@](O)(C(=O)O[Si](C)(C)C)C[C@H](O[Si](C)(C)C)[C@H]1N(C(C)=O)[Si](C)(C)C	2552.3	Semi standard non polar	33892256
N-Acetyl-9-O-acetylneuraminic acid,3TMS,isomer #8	CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](COC(C)=O)O[Si](C)(C)C	2546.8	Semi standard non polar	33892256
N-Acetyl-9-O-acetylneuraminic acid,3TMS,isomer #9	CC(=O)OC[C@@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[C@](O)(C(=O)O)C[C@H](O[Si](C)(C)C)[C@H]1N(C(C)=O)[Si](C)(C)C	2586.5	Semi standard non polar	33892256
N-Acetyl-9-O-acetylneuraminic acid,4TMS,isomer #1	CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O[Si](C)(C)C)[C@H](O)COC(C)=O	2579.3	Semi standard non polar	33892256
N-Acetyl-9-O-acetylneuraminic acid,4TMS,isomer #10	CC(=O)OC[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[C@](O)(C(=O)O)C[C@H](O[Si](C)(C)C)[C@H]1N(C(C)=O)[Si](C)(C)C	2591.0	Semi standard non polar	33892256
N-Acetyl-9-O-acetylneuraminic acid,4TMS,isomer #11	CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](COC(C)=O)O[Si](C)(C)C	2582.2	Semi standard non polar	33892256
N-Acetyl-9-O-acetylneuraminic acid,4TMS,isomer #12	CC(=O)OC[C@@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[C@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)C[C@H](O)[C@H]1N(C(C)=O)[Si](C)(C)C	2577.0	Semi standard non polar	33892256
N-Acetyl-9-O-acetylneuraminic acid,4TMS,isomer #13	CC(=O)OC[C@@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[C@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)C[C@H](O)[C@H]1N(C(C)=O)[Si](C)(C)C	2572.0	Semi standard non polar	33892256
N-Acetyl-9-O-acetylneuraminic acid,4TMS,isomer #14	CC(=O)OC[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[C@](O[Si](C)(C)C)(C(=O)O)C[C@H](O)[C@H]1N(C(C)=O)[Si](C)(C)C	2605.2	Semi standard non polar	33892256
N-Acetyl-9-O-acetylneuraminic acid,4TMS,isomer #15	CC(=O)OC[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[C@](O)(C(=O)O[Si](C)(C)C)C[C@H](O)[C@H]1N(C(C)=O)[Si](C)(C)C	2567.6	Semi standard non polar	33892256
N-Acetyl-9-O-acetylneuraminic acid,4TMS,isomer #2	CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O)[C@@H](COC(C)=O)O[Si](C)(C)C	2555.3	Semi standard non polar	33892256
N-Acetyl-9-O-acetylneuraminic acid,4TMS,isomer #3	CC(=O)OC[C@@H](O)[C@@H](O)[C@@H]1O[C@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)C[C@H](O[Si](C)(C)C)[C@H]1N(C(C)=O)[Si](C)(C)C	2571.6	Semi standard non polar	33892256
N-Acetyl-9-O-acetylneuraminic acid,4TMS,isomer #4	CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](COC(C)=O)O[Si](C)(C)C	2594.4	Semi standard non polar	33892256
N-Acetyl-9-O-acetylneuraminic acid,4TMS,isomer #5	CC(=O)OC[C@@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[C@](O[Si](C)(C)C)(C(=O)O)C[C@H](O[Si](C)(C)C)[C@H]1N(C(C)=O)[Si](C)(C)C	2611.1	Semi standard non polar	33892256
N-Acetyl-9-O-acetylneuraminic acid,4TMS,isomer #6	CC(=O)OC[C@@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[C@](O[Si](C)(C)C)(C(=O)O)C[C@H](O[Si](C)(C)C)[C@H]1N(C(C)=O)[Si](C)(C)C	2597.8	Semi standard non polar	33892256
N-Acetyl-9-O-acetylneuraminic acid,4TMS,isomer #7	CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](COC(C)=O)O[Si](C)(C)C	2576.2	Semi standard non polar	33892256
N-Acetyl-9-O-acetylneuraminic acid,4TMS,isomer #8	CC(=O)OC[C@@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[C@](O)(C(=O)O[Si](C)(C)C)C[C@H](O[Si](C)(C)C)[C@H]1N(C(C)=O)[Si](C)(C)C	2583.7	Semi standard non polar	33892256
N-Acetyl-9-O-acetylneuraminic acid,4TMS,isomer #9	CC(=O)OC[C@@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[C@](O)(C(=O)O[Si](C)(C)C)C[C@H](O[Si](C)(C)C)[C@H]1N(C(C)=O)[Si](C)(C)C	2567.6	Semi standard non polar	33892256
N-Acetyl-9-O-acetylneuraminic acid,5TMS,isomer #1	CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](COC(C)=O)O[Si](C)(C)C	2575.4	Semi standard non polar	33892256
N-Acetyl-9-O-acetylneuraminic acid,5TMS,isomer #2	CC(=O)OC[C@@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[C@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)C[C@H](O[Si](C)(C)C)[C@H]1N(C(C)=O)[Si](C)(C)C	2604.5	Semi standard non polar	33892256
N-Acetyl-9-O-acetylneuraminic acid,5TMS,isomer #3	CC(=O)OC[C@@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[C@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)C[C@H](O[Si](C)(C)C)[C@H]1N(C(C)=O)[Si](C)(C)C	2600.2	Semi standard non polar	33892256
N-Acetyl-9-O-acetylneuraminic acid,5TMS,isomer #4	CC(=O)OC[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[C@](O[Si](C)(C)C)(C(=O)O)C[C@H](O[Si](C)(C)C)[C@H]1N(C(C)=O)[Si](C)(C)C	2636.5	Semi standard non polar	33892256
N-Acetyl-9-O-acetylneuraminic acid,5TMS,isomer #5	CC(=O)OC[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[C@](O)(C(=O)O[Si](C)(C)C)C[C@H](O[Si](C)(C)C)[C@H]1N(C(C)=O)[Si](C)(C)C	2606.8	Semi standard non polar	33892256
N-Acetyl-9-O-acetylneuraminic acid,5TMS,isomer #6	CC(=O)OC[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[C@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)C[C@H](O)[C@H]1N(C(C)=O)[Si](C)(C)C	2600.1	Semi standard non polar	33892256
N-Acetyl-9-O-acetylneuraminic acid,6TMS,isomer #1	CC(=O)OC[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[C@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)C[C@H](O[Si](C)(C)C)[C@H]1N(C(C)=O)[Si](C)(C)C	2658.5	Semi standard non polar	33892256
N-Acetyl-9-O-acetylneuraminic acid,6TMS,isomer #1	CC(=O)OC[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[C@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)C[C@H](O[Si](C)(C)C)[C@H]1N(C(C)=O)[Si](C)(C)C	2725.5	Standard non polar	33892256
N-Acetyl-9-O-acetylneuraminic acid,6TMS,isomer #1	CC(=O)OC[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[C@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)C[C@H](O[Si](C)(C)C)[C@H]1N(C(C)=O)[Si](C)(C)C	2973.9	Standard polar	33892256
N-Acetyl-9-O-acetylneuraminic acid,1TBDMS,isomer #1	CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)COC(C)=O	2749.5	Semi standard non polar	33892256
N-Acetyl-9-O-acetylneuraminic acid,1TBDMS,isomer #2	CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)COC(C)=O	2797.0	Semi standard non polar	33892256
N-Acetyl-9-O-acetylneuraminic acid,1TBDMS,isomer #3	CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)COC(C)=O	2784.1	Semi standard non polar	33892256
N-Acetyl-9-O-acetylneuraminic acid,1TBDMS,isomer #4	CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O)[C@@H](COC(C)=O)O[Si](C)(C)C(C)(C)C	2773.6	Semi standard non polar	33892256
N-Acetyl-9-O-acetylneuraminic acid,1TBDMS,isomer #5	CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)O[Si](C)(C)C(C)(C)C)O[C@H]1[C@H](O)[C@H](O)COC(C)=O	2767.5	Semi standard non polar	33892256
N-Acetyl-9-O-acetylneuraminic acid,1TBDMS,isomer #6	CC(=O)OC[C@@H](O)[C@@H](O)[C@@H]1O[C@](O)(C(=O)O)C[C@H](O)[C@H]1N(C(C)=O)[Si](C)(C)C(C)(C)C	2782.4	Semi standard non polar	33892256
N-Acetyl-9-O-acetylneuraminic acid,2TBDMS,isomer #1	CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)COC(C)=O	3003.1	Semi standard non polar	33892256
N-Acetyl-9-O-acetylneuraminic acid,2TBDMS,isomer #10	CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)O[Si](C)(C)C(C)(C)C)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)COC(C)=O	3033.2	Semi standard non polar	33892256
N-Acetyl-9-O-acetylneuraminic acid,2TBDMS,isomer #11	CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COC(C)=O)O[Si](C)(C)C(C)(C)C	3015.9	Semi standard non polar	33892256
N-Acetyl-9-O-acetylneuraminic acid,2TBDMS,isomer #12	CC(=O)OC[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[C@](O)(C(=O)O)C[C@H](O)[C@H]1N(C(C)=O)[Si](C)(C)C(C)(C)C	3008.9	Semi standard non polar	33892256
N-Acetyl-9-O-acetylneuraminic acid,2TBDMS,isomer #13	CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)O[Si](C)(C)C(C)(C)C)O[C@H]1[C@H](O)[C@@H](COC(C)=O)O[Si](C)(C)C(C)(C)C	3000.9	Semi standard non polar	33892256
N-Acetyl-9-O-acetylneuraminic acid,2TBDMS,isomer #14	CC(=O)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[C@](O)(C(=O)O)C[C@H](O)[C@H]1N(C(C)=O)[Si](C)(C)C(C)(C)C	2982.8	Semi standard non polar	33892256
N-Acetyl-9-O-acetylneuraminic acid,2TBDMS,isomer #15	CC(=O)OC[C@@H](O)[C@@H](O)[C@@H]1O[C@](O)(C(=O)O[Si](C)(C)C(C)(C)C)C[C@H](O)[C@H]1N(C(C)=O)[Si](C)(C)C(C)(C)C	2981.8	Semi standard non polar	33892256
N-Acetyl-9-O-acetylneuraminic acid,2TBDMS,isomer #2	CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@](O)(C(=O)O[Si](C)(C)C(C)(C)C)O[C@H]1[C@H](O)[C@H](O)COC(C)=O	2989.2	Semi standard non polar	33892256
N-Acetyl-9-O-acetylneuraminic acid,2TBDMS,isomer #3	CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)COC(C)=O	3003.8	Semi standard non polar	33892256
N-Acetyl-9-O-acetylneuraminic acid,2TBDMS,isomer #4	CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O)[C@@H](COC(C)=O)O[Si](C)(C)C(C)(C)C	2988.0	Semi standard non polar	33892256
N-Acetyl-9-O-acetylneuraminic acid,2TBDMS,isomer #5	CC(=O)OC[C@@H](O)[C@@H](O)[C@@H]1O[C@](O)(C(=O)O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1N(C(C)=O)[Si](C)(C)C(C)(C)C	2998.5	Semi standard non polar	33892256
N-Acetyl-9-O-acetylneuraminic acid,2TBDMS,isomer #6	CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O[Si](C)(C)C(C)(C)C)O[C@H]1[C@H](O)[C@H](O)COC(C)=O	3008.0	Semi standard non polar	33892256
N-Acetyl-9-O-acetylneuraminic acid,2TBDMS,isomer #7	CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)COC(C)=O	3023.1	Semi standard non polar	33892256
N-Acetyl-9-O-acetylneuraminic acid,2TBDMS,isomer #8	CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O)O[C@H]1[C@H](O)[C@@H](COC(C)=O)O[Si](C)(C)C(C)(C)C	3021.1	Semi standard non polar	33892256
N-Acetyl-9-O-acetylneuraminic acid,2TBDMS,isomer #9	CC(=O)OC[C@@H](O)[C@@H](O)[C@@H]1O[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@H](O)[C@H]1N(C(C)=O)[Si](C)(C)C(C)(C)C	3009.2	Semi standard non polar	33892256
N-Acetyl-9-O-acetylneuraminic acid,3TBDMS,isomer #1	CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O[Si](C)(C)C(C)(C)C)O[C@H]1[C@H](O)[C@H](O)COC(C)=O	3200.0	Semi standard non polar	33892256
N-Acetyl-9-O-acetylneuraminic acid,3TBDMS,isomer #10	CC(=O)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[C@](O)(C(=O)O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1N(C(C)=O)[Si](C)(C)C(C)(C)C	3217.1	Semi standard non polar	33892256
N-Acetyl-9-O-acetylneuraminic acid,3TBDMS,isomer #11	CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O[Si](C)(C)C(C)(C)C)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)COC(C)=O	3237.2	Semi standard non polar	33892256
N-Acetyl-9-O-acetylneuraminic acid,3TBDMS,isomer #12	CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O[Si](C)(C)C(C)(C)C)O[C@H]1[C@H](O)[C@@H](COC(C)=O)O[Si](C)(C)C(C)(C)C	3230.3	Semi standard non polar	33892256
N-Acetyl-9-O-acetylneuraminic acid,3TBDMS,isomer #13	CC(=O)OC[C@@H](O)[C@@H](O)[C@@H]1O[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O[Si](C)(C)C(C)(C)C)C[C@H](O)[C@H]1N(C(C)=O)[Si](C)(C)C(C)(C)C	3216.6	Semi standard non polar	33892256
N-Acetyl-9-O-acetylneuraminic acid,3TBDMS,isomer #14	CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COC(C)=O)O[Si](C)(C)C(C)(C)C	3249.0	Semi standard non polar	33892256
N-Acetyl-9-O-acetylneuraminic acid,3TBDMS,isomer #15	CC(=O)OC[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@H](O)[C@H]1N(C(C)=O)[Si](C)(C)C(C)(C)C	3230.1	Semi standard non polar	33892256
N-Acetyl-9-O-acetylneuraminic acid,3TBDMS,isomer #16	CC(=O)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@H](O)[C@H]1N(C(C)=O)[Si](C)(C)C(C)(C)C	3220.7	Semi standard non polar	33892256
N-Acetyl-9-O-acetylneuraminic acid,3TBDMS,isomer #17	CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)O[Si](C)(C)C(C)(C)C)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COC(C)=O)O[Si](C)(C)C(C)(C)C	3253.6	Semi standard non polar	33892256
N-Acetyl-9-O-acetylneuraminic acid,3TBDMS,isomer #18	CC(=O)OC[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[C@](O)(C(=O)O[Si](C)(C)C(C)(C)C)C[C@H](O)[C@H]1N(C(C)=O)[Si](C)(C)C(C)(C)C	3221.5	Semi standard non polar	33892256
N-Acetyl-9-O-acetylneuraminic acid,3TBDMS,isomer #19	CC(=O)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[C@](O)(C(=O)O)C[C@H](O)[C@H]1N(C(C)=O)[Si](C)(C)C(C)(C)C	3230.9	Semi standard non polar	33892256
N-Acetyl-9-O-acetylneuraminic acid,3TBDMS,isomer #2	CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)COC(C)=O	3229.5	Semi standard non polar	33892256
N-Acetyl-9-O-acetylneuraminic acid,3TBDMS,isomer #20	CC(=O)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[C@](O)(C(=O)O[Si](C)(C)C(C)(C)C)C[C@H](O)[C@H]1N(C(C)=O)[Si](C)(C)C(C)(C)C	3207.4	Semi standard non polar	33892256
N-Acetyl-9-O-acetylneuraminic acid,3TBDMS,isomer #3	CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O)O[C@H]1[C@H](O)[C@@H](COC(C)=O)O[Si](C)(C)C(C)(C)C	3223.1	Semi standard non polar	33892256
N-Acetyl-9-O-acetylneuraminic acid,3TBDMS,isomer #4	CC(=O)OC[C@@H](O)[C@@H](O)[C@@H]1O[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1N(C(C)=O)[Si](C)(C)C(C)(C)C	3227.0	Semi standard non polar	33892256
N-Acetyl-9-O-acetylneuraminic acid,3TBDMS,isomer #5	CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@](O)(C(=O)O[Si](C)(C)C(C)(C)C)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)COC(C)=O	3239.8	Semi standard non polar	33892256
N-Acetyl-9-O-acetylneuraminic acid,3TBDMS,isomer #6	CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@](O)(C(=O)O[Si](C)(C)C(C)(C)C)O[C@H]1[C@H](O)[C@@H](COC(C)=O)O[Si](C)(C)C(C)(C)C	3212.7	Semi standard non polar	33892256
N-Acetyl-9-O-acetylneuraminic acid,3TBDMS,isomer #7	CC(=O)OC[C@@H](O)[C@@H](O)[C@@H]1O[C@](O)(C(=O)O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1N(C(C)=O)[Si](C)(C)C(C)(C)C	3218.6	Semi standard non polar	33892256
N-Acetyl-9-O-acetylneuraminic acid,3TBDMS,isomer #8	CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COC(C)=O)O[Si](C)(C)C(C)(C)C	3222.3	Semi standard non polar	33892256
N-Acetyl-9-O-acetylneuraminic acid,3TBDMS,isomer #9	CC(=O)OC[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[C@](O)(C(=O)O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1N(C(C)=O)[Si](C)(C)C(C)(C)C	3238.5	Semi standard non polar	33892256
N-Acetyl-9-O-acetylneuraminic acid,4TBDMS,isomer #1	CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O[Si](C)(C)C(C)(C)C)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)COC(C)=O	3410.1	Semi standard non polar	33892256
N-Acetyl-9-O-acetylneuraminic acid,4TBDMS,isomer #10	CC(=O)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[C@](O)(C(=O)O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1N(C(C)=O)[Si](C)(C)C(C)(C)C	3449.2	Semi standard non polar	33892256
N-Acetyl-9-O-acetylneuraminic acid,4TBDMS,isomer #11	CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O[Si](C)(C)C(C)(C)C)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COC(C)=O)O[Si](C)(C)C(C)(C)C	3441.5	Semi standard non polar	33892256
N-Acetyl-9-O-acetylneuraminic acid,4TBDMS,isomer #12	CC(=O)OC[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O[Si](C)(C)C(C)(C)C)C[C@H](O)[C@H]1N(C(C)=O)[Si](C)(C)C(C)(C)C	3435.1	Semi standard non polar	33892256
N-Acetyl-9-O-acetylneuraminic acid,4TBDMS,isomer #13	CC(=O)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O[Si](C)(C)C(C)(C)C)C[C@H](O)[C@H]1N(C(C)=O)[Si](C)(C)C(C)(C)C	3430.1	Semi standard non polar	33892256
N-Acetyl-9-O-acetylneuraminic acid,4TBDMS,isomer #14	CC(=O)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@H](O)[C@H]1N(C(C)=O)[Si](C)(C)C(C)(C)C	3455.2	Semi standard non polar	33892256
N-Acetyl-9-O-acetylneuraminic acid,4TBDMS,isomer #15	CC(=O)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[C@](O)(C(=O)O[Si](C)(C)C(C)(C)C)C[C@H](O)[C@H]1N(C(C)=O)[Si](C)(C)C(C)(C)C	3445.7	Semi standard non polar	33892256
N-Acetyl-9-O-acetylneuraminic acid,4TBDMS,isomer #2	CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O[Si](C)(C)C(C)(C)C)O[C@H]1[C@H](O)[C@@H](COC(C)=O)O[Si](C)(C)C(C)(C)C	3399.0	Semi standard non polar	33892256
N-Acetyl-9-O-acetylneuraminic acid,4TBDMS,isomer #3	CC(=O)OC[C@@H](O)[C@@H](O)[C@@H]1O[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1N(C(C)=O)[Si](C)(C)C(C)(C)C	3425.0	Semi standard non polar	33892256
N-Acetyl-9-O-acetylneuraminic acid,4TBDMS,isomer #4	CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COC(C)=O)O[Si](C)(C)C(C)(C)C	3433.7	Semi standard non polar	33892256
N-Acetyl-9-O-acetylneuraminic acid,4TBDMS,isomer #5	CC(=O)OC[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1N(C(C)=O)[Si](C)(C)C(C)(C)C	3452.9	Semi standard non polar	33892256
N-Acetyl-9-O-acetylneuraminic acid,4TBDMS,isomer #6	CC(=O)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1N(C(C)=O)[Si](C)(C)C(C)(C)C	3445.0	Semi standard non polar	33892256
N-Acetyl-9-O-acetylneuraminic acid,4TBDMS,isomer #7	CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@](O)(C(=O)O[Si](C)(C)C(C)(C)C)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COC(C)=O)O[Si](C)(C)C(C)(C)C	3442.8	Semi standard non polar	33892256
N-Acetyl-9-O-acetylneuraminic acid,4TBDMS,isomer #8	CC(=O)OC[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[C@](O)(C(=O)O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1N(C(C)=O)[Si](C)(C)C(C)(C)C	3450.0	Semi standard non polar	33892256
N-Acetyl-9-O-acetylneuraminic acid,4TBDMS,isomer #9	CC(=O)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[C@](O)(C(=O)O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1N(C(C)=O)[Si](C)(C)C(C)(C)C	3426.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl-9-O-acetylneuraminic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-01po-7593000000-e05dad57fbe898c9de17	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl-9-O-acetylneuraminic acid GC-MS (4 TMS) - 70eV, Positive	splash10-0100-8440369000-d72cce691c935b92e209	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl-9-O-acetylneuraminic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl-9-O-acetylneuraminic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl-9-O-acetylneuraminic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl-9-O-acetylneuraminic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl-9-O-acetylneuraminic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl-9-O-acetylneuraminic acid GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl-9-O-acetylneuraminic acid GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl-9-O-acetylneuraminic acid GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl-9-O-acetylneuraminic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl-9-O-acetylneuraminic acid GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl-9-O-acetylneuraminic acid GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl-9-O-acetylneuraminic acid GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl-9-O-acetylneuraminic acid GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl-9-O-acetylneuraminic acid GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl-9-O-acetylneuraminic acid GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl-9-O-acetylneuraminic acid GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl-9-O-acetylneuraminic acid GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl-9-O-acetylneuraminic acid GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl-9-O-acetylneuraminic acid GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl-9-O-acetylneuraminic acid GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl-9-O-acetylneuraminic acid GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl-9-O-acetylneuraminic acid GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl-9-O-acetylneuraminic acid GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-05	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-Acetyl-9-O-acetylneuraminic acid 10V, Negative-QTOF	splash10-0api-7895000000-b11db09415129c342d5c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl-9-O-acetylneuraminic acid 20V, Negative-QTOF	splash10-052r-9110000000-dfddd11a074d59e9e2e9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl-9-O-acetylneuraminic acid 40V, Negative-QTOF	splash10-0a4i-9300000000-87e57d7d5d8fafcb6b76	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl-9-O-acetylneuraminic acid 10V, Negative-QTOF	splash10-0udi-1029000000-6f5ac3ab81c24118c2fa	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl-9-O-acetylneuraminic acid 20V, Negative-QTOF	splash10-0a4i-9010000000-c8937ebf20fca5b2df75	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl-9-O-acetylneuraminic acid 40V, Negative-QTOF	splash10-0a4l-9200000000-ff47661534f1c51e56b0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl-9-O-acetylneuraminic acid 10V, Positive-QTOF	splash10-0f8c-1049000000-25554e830e04693d86a8	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl-9-O-acetylneuraminic acid 20V, Positive-QTOF	splash10-0f7o-3494000000-8a8439b515628151ee44	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl-9-O-acetylneuraminic acid 40V, Positive-QTOF	splash10-01ox-9220000000-1cceb787b7141c820dbd	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl-9-O-acetylneuraminic acid 10V, Positive-QTOF	splash10-0fl3-0096000000-516fba16d6cfe3b3e2a9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl-9-O-acetylneuraminic acid 20V, Positive-QTOF	splash10-02u3-3293000000-afe865d9a50b2c046d7d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl-9-O-acetylneuraminic acid 40V, Positive-QTOF	splash10-01ox-9320000000-ab1a04933eac099d66cb	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)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

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

FDB022249

KNApSAcK ID

Not Available

Chemspider ID

110484

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

5759

PubChem Compound

123962

PDB ID

Not Available

ChEBI ID

21500

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1897311

References

Synthesis Reference

Forstner, Michael; Freytag, Katharina; Paschke, Eduard. A simple, one-step synthesis of N-acetyl-9-O-acetylneuraminic acid by enzymic transesterification mediated by porcine pancreas lipase in pyridine. Carbohydrate Research (1989), 193 294-5.

Material Safety Data Sheet (MSDS)

Not Available

General References

Haverkamp J, Schauer R, Wember M: Neuraminic acid derivatives newly discovered in humans: N-acetyl-9-O-L-lactoylneuraminic acid, N,9-O-Diacetylneuraminic acid and N-acetyl-2,3-dehydro-2-deoxyneuraminic acid. Hoppe Seylers Z Physiol Chem. 1976 Dec;357(12):1699-705. [PubMed:1017796 ]
Muchmore EA, Varki NM, Fukuda M, Varki A: Developmental regulation of sialic acid modifications in rat and human colon. FASEB J. 1987 Sep;1(3):229-35. [PubMed:3623000 ]
Rogers GN, Herrler G, Paulson JC, Klenk HD: Influenza C virus uses 9-O-acetyl-N-acetylneuraminic acid as a high affinity receptor determinant for attachment to cells. J Biol Chem. 1986 May 5;261(13):5947-51. [PubMed:3700379 ]

Enzymes

Enzyme Details

1. RNA 3'-terminal phosphate cyclase

General function:: Involved in ligase activity, forming phosphoric ester bonds
Specific function:: Catalyzes the conversion of 3'-phosphate to a 2',3'-cyclic phosphodiester at the end of RNA. The mechanism of action of the enzyme occurs in 3 steps: (A) adenylation of the enzyme by ATP; (B) transfer of adenylate to an RNA-N3'P to produce RNA-N3'PP5'A; (C) and attack of the adjacent 2'-hydroxyl on the 3'-phosphorus in the diester linkage to produce the cyclic end product. The biological role of this enzyme is unknown but it is likely to function in some aspects of cellular RNA processing.
Gene Name:: RTCA
Uniprot ID:: O00442
Molecular weight:: 40709.05

Showing metabocard for N-Acetyl-9-O-acetylneuraminic acid (HMDB0000794)

MOL for HMDB0000794 (N-Acetyl-9-O-acetylneuraminic acid)

3D MOL for HMDB0000794 (N-Acetyl-9-O-acetylneuraminic acid)

3D SDF for HMDB0000794 (N-Acetyl-9-O-acetylneuraminic acid)

3D-SDF for HMDB0000794 (N-Acetyl-9-O-acetylneuraminic acid)

PDB for HMDB0000794 (N-Acetyl-9-O-acetylneuraminic acid)

3D PDB for HMDB0000794 (N-Acetyl-9-O-acetylneuraminic acid)

SMILES for HMDB0000794 (N-Acetyl-9-O-acetylneuraminic acid)

INCHI for HMDB0000794 (N-Acetyl-9-O-acetylneuraminic acid)

Structure for HMDB0000794 (N-Acetyl-9-O-acetylneuraminic acid)

3D Structure for HMDB0000794 (N-Acetyl-9-O-acetylneuraminic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes