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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2021-10-13 04:31:05 UTC

HMDB ID

HMDB0000796

Secondary Accession Numbers

HMDB00796

Metabolite Identification

Common Name

N-Acetyl-4-O-acetylneuraminic acid

Description

N-Acetyl-4-O-acetylneuraminic acid, also known as N,4-O-diacetylneuraminate or neu4,5ac2, belongs to the class of organic compounds known as acylaminosugars. These are organic compounds containing a sugar linked to a chain through N-acyl group. N-Acetyl-4-O-acetylneuraminic acid has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make N-acetyl-4-O-acetylneuraminic acid a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on N-Acetyl-4-O-acetylneuraminic acid.

Structure

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

HMDB0000796
     RDKit          3D
N-Acetyl-4-O-acetylneuraminic acid
 45 45  0  0  0  0  0  0  0  0999 V2000
   -1.8260    3.7978    0.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7179    2.4451   -0.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3704    2.1952   -1.3268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9118    1.4812    0.3481 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7091    0.1382   -0.1106 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1844   -0.9015    0.8837 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4555   -0.6474    1.3848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6444   -0.4986    2.7545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9537   -0.2276    3.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6443   -0.6010    3.4973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1463   -2.2177    0.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1566   -2.4540   -0.5493 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0348   -3.0062    0.4120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0450   -3.5169   -1.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7960   -3.2760   -2.5478 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5509   -4.7665   -1.5061 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7035   -1.3694   -1.1825 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7137   -0.2016   -0.4319 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3949    0.8560   -1.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4537    2.0864   -0.5903 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8352    0.4334   -1.4785 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4061    0.3145   -0.2061 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6122    1.5439   -2.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9461    1.2438   -2.2995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3013    3.8050    1.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4691    4.4621   -0.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8342    4.3245    0.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3962    1.7330    1.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3056   -0.0033   -1.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3924   -0.9659    1.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4845   -1.1771    3.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8102    0.2793    4.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5705    0.4511    2.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3368   -3.0813    0.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9448   -2.1781   -0.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5266   -3.7857    0.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2428   -5.0399   -0.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3092   -0.3193    0.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8667    0.9747   -2.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8208    1.9510    0.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9079   -0.5277   -2.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7096    1.2165    0.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5029    2.4450   -1.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2070    1.7068   -3.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3493    0.8782   -1.4746 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
  7  8  1  0
  8  9  1  0
  8 10  2  0
  6 11  1  0
 11 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  2  0
 14 16  1  0
 12 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 18  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  1
  9 31  1  0
  9 32  1  0
  9 33  1  0
 11 34  1  0
 11 35  1  0
 13 36  1  0
 16 37  1  0
 18 38  1  1
 19 39  1  0
 20 40  1  0
 21 41  1  0
 22 42  1  0
 23 43  1  0
 23 44  1  0
 24 45  1  0
M  END


  Mrv1652305231920252D          

 24 24  0  0  1  0            999 V2000
    0.3822   -0.4465    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3822    0.3859    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3368   -0.8666    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2563   -1.2601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3368    0.7984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2222    1.3736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0519   -0.4465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3405   -1.6876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2601   -2.0850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0519    0.3859    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2222    2.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3974    1.3736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0558   -2.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9715   -2.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5487   -2.4975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4304    1.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8088    0.3859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    2.7813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3974    2.1986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7634   -1.6839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0519   -2.9213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9876    1.8088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2326    1.1087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5997    2.5694    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
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  1  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  2  0  0  0  0
 10 16  1  1  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  2  0  0  0  0
 16 22  1  0  0  0  0
 16 23  2  0  0  0  0
 18 24  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0000796

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
LVBIMVQYUKOENY-FODKYPIKSA-N

> <FORMULA>
C13H21NO10

> <MOLECULAR_WEIGHT>
351.3065

> <EXACT_MASS>
351.116545897

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
31.773492079057053

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4S,5R,6R)-4-(acetyloxy)-5-acetamido-2-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

> <ALOGPS_LOGP>
-2.26

> <JCHEM_LOGP>
-3.122812108666666

> <ALOGPS_LOGS>
-0.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.104728122755153

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.974484150880322

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3435179633406342

> <JCHEM_POLAR_SURFACE_AREA>
182.84999999999997

> <JCHEM_REFRACTIVITY>
72.93289999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.35e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4S,5R,6R)-4-(acetyloxy)-5-acetamido-2-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0000796
     RDKit          3D
N-Acetyl-4-O-acetylneuraminic acid
 45 45  0  0  0  0  0  0  0  0999 V2000
   -1.8260    3.7978    0.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7179    2.4451   -0.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3704    2.1952   -1.3268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9118    1.4812    0.3481 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7091    0.1382   -0.1106 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1844   -0.9015    0.8837 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4555   -0.6474    1.3848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6444   -0.4986    2.7545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9537   -0.2276    3.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6443   -0.6010    3.4973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1463   -2.2177    0.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1566   -2.4540   -0.5493 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0348   -3.0062    0.4120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0450   -3.5169   -1.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7960   -3.2760   -2.5478 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5509   -4.7665   -1.5061 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7035   -1.3694   -1.1825 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7137   -0.2016   -0.4319 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3949    0.8560   -1.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4537    2.0864   -0.5903 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8352    0.4334   -1.4785 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4061    0.3145   -0.2061 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6122    1.5439   -2.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9461    1.2438   -2.2995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3013    3.8050    1.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4691    4.4621   -0.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8342    4.3245    0.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3962    1.7330    1.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3056   -0.0033   -1.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3924   -0.9659    1.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4845   -1.1771    3.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8102    0.2793    4.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5705    0.4511    2.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3368   -3.0813    0.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9448   -2.1781   -0.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5266   -3.7857    0.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2428   -5.0399   -0.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3092   -0.3193    0.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8667    0.9747   -2.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8208    1.9510    0.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9079   -0.5277   -2.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7096    1.2165    0.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5029    2.4450   -1.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2070    1.7068   -3.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3493    0.8782   -1.4746 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
  7  8  1  0
  8  9  1  0
  8 10  2  0
  6 11  1  0
 11 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  2  0
 14 16  1  0
 12 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 18  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  1
  9 31  1  0
  9 32  1  0
  9 33  1  0
 11 34  1  0
 11 35  1  0
 13 36  1  0
 16 37  1  0
 18 38  1  1
 19 39  1  0
 20 40  1  0
 21 41  1  0
 22 42  1  0
 23 43  1  0
 23 44  1  0
 24 45  1  0
M  END

HEADER    PROTEIN                                 23-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-MAY-19         0                                  
HETATM    1  C   UNK     0       0.713  -0.833   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.713   0.720   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.629  -1.618   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       2.345  -2.352   0.000  0.00  0.00           N+0
HETATM    5  O   UNK     0      -0.629   1.490   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.281   2.564   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.964  -0.833   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.636  -3.150   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.352  -3.892   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.964   0.720   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.281   4.104   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.742   2.564   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.971  -3.913   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.680  -4.655   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.024  -4.662   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.670   2.084   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -3.376   0.720   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       3.362   5.192   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.742   4.104   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -3.292  -3.143   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.964  -5.453   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -1.844   3.376   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -4.168   2.070   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       4.853   4.796   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7    8                                                  
CONECT    4    1    9                                                       
CONECT    5    2   10                                                       
CONECT    6    2   11   12                                                  
CONECT    7    3   10                                                       
CONECT    8    3   13                                                       
CONECT    9    4   14   15                                                  
CONECT   10    5   16   17    7                                             
CONECT   11    6   18   19                                                  
CONECT   12    6                                                            
CONECT   13    8   20   21                                                  
CONECT   14    9                                                            
CONECT   15    9                                                            
CONECT   16   10   22   23                                                  
CONECT   17   10                                                            
CONECT   18   11   24                                                       
CONECT   19   11                                                            
CONECT   20   13                                                            
CONECT   21   13                                                            
CONECT   22   16                                                            
CONECT   23   16                                                            
CONECT   24   18                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   48    0
END

COMPND    HMDB0000796
HETATM    1  C1  UNL     1      -1.826   3.798   0.337  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.718   2.445  -0.261  1.00  0.00           C  
HETATM    3  O1  UNL     1      -2.370   2.195  -1.327  1.00  0.00           O  
HETATM    4  N1  UNL     1      -0.912   1.481   0.348  1.00  0.00           N  
HETATM    5  C3  UNL     1      -0.709   0.138  -0.111  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.184  -0.901   0.884  1.00  0.00           C  
HETATM    7  O2  UNL     1      -2.456  -0.647   1.385  1.00  0.00           O  
HETATM    8  C5  UNL     1      -2.644  -0.499   2.755  1.00  0.00           C  
HETATM    9  C6  UNL     1      -3.954  -0.228   3.378  1.00  0.00           C  
HETATM   10  O3  UNL     1      -1.644  -0.601   3.497  1.00  0.00           O  
HETATM   11  C7  UNL     1      -1.146  -2.218   0.126  1.00  0.00           C  
HETATM   12  C8  UNL     1       0.157  -2.454  -0.549  1.00  0.00           C  
HETATM   13  O4  UNL     1       1.035  -3.006   0.412  1.00  0.00           O  
HETATM   14  C9  UNL     1      -0.045  -3.517  -1.570  1.00  0.00           C  
HETATM   15  O5  UNL     1      -0.796  -3.276  -2.548  1.00  0.00           O  
HETATM   16  O6  UNL     1       0.551  -4.766  -1.506  1.00  0.00           O  
HETATM   17  O7  UNL     1       0.704  -1.369  -1.182  1.00  0.00           O  
HETATM   18  C10 UNL     1       0.714  -0.202  -0.432  1.00  0.00           C  
HETATM   19  C11 UNL     1       1.395   0.856  -1.273  1.00  0.00           C  
HETATM   20  O8  UNL     1       1.454   2.086  -0.590  1.00  0.00           O  
HETATM   21  C12 UNL     1       2.835   0.433  -1.479  1.00  0.00           C  
HETATM   22  O9  UNL     1       3.406   0.314  -0.206  1.00  0.00           O  
HETATM   23  C13 UNL     1       3.612   1.544  -2.191  1.00  0.00           C  
HETATM   24  O10 UNL     1       4.946   1.244  -2.300  1.00  0.00           O  
HETATM   25  H1  UNL     1      -2.301   3.805   1.326  1.00  0.00           H  
HETATM   26  H2  UNL     1      -2.469   4.462  -0.312  1.00  0.00           H  
HETATM   27  H3  UNL     1      -0.834   4.325   0.362  1.00  0.00           H  
HETATM   28  H4  UNL     1      -0.396   1.733   1.220  1.00  0.00           H  
HETATM   29  H5  UNL     1      -1.306  -0.003  -1.036  1.00  0.00           H  
HETATM   30  H6  UNL     1      -0.392  -0.966   1.667  1.00  0.00           H  
HETATM   31  H7  UNL     1      -4.484  -1.177   3.583  1.00  0.00           H  
HETATM   32  H8  UNL     1      -3.810   0.279   4.356  1.00  0.00           H  
HETATM   33  H9  UNL     1      -4.570   0.451   2.764  1.00  0.00           H  
HETATM   34  H10 UNL     1      -1.337  -3.081   0.811  1.00  0.00           H  
HETATM   35  H11 UNL     1      -1.945  -2.178  -0.633  1.00  0.00           H  
HETATM   36  H12 UNL     1       0.527  -3.786   0.786  1.00  0.00           H  
HETATM   37  H13 UNL     1       1.243  -5.040  -0.835  1.00  0.00           H  
HETATM   38  H14 UNL     1       1.309  -0.319   0.495  1.00  0.00           H  
HETATM   39  H15 UNL     1       0.867   0.975  -2.241  1.00  0.00           H  
HETATM   40  H16 UNL     1       1.821   1.951   0.297  1.00  0.00           H  
HETATM   41  H17 UNL     1       2.908  -0.528  -2.035  1.00  0.00           H  
HETATM   42  H18 UNL     1       3.710   1.216   0.067  1.00  0.00           H  
HETATM   43  H19 UNL     1       3.503   2.445  -1.571  1.00  0.00           H  
HETATM   44  H20 UNL     1       3.207   1.707  -3.196  1.00  0.00           H  
HETATM   45  H21 UNL     1       5.349   0.878  -1.475  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3    3    4
CONECT    4    5   28
CONECT    5    6   18   29
CONECT    6    7   11   30
CONECT    7    8
CONECT    8    9   10   10
CONECT    9   31   32   33
CONECT   11   12   34   35
CONECT   12   13   14   17
CONECT   13   36
CONECT   14   15   15   16
CONECT   16   37
CONECT   17   18
CONECT   18   19   38
CONECT   19   20   21   39
CONECT   20   40
CONECT   21   22   23   41
CONECT   22   42
CONECT   23   24   43   44
CONECT   24   45
END

HMDB0000796
     RDKit          3D
N-Acetyl-4-O-acetylneuraminic acid
 45 45  0  0  0  0  0  0  0  0999 V2000
   -1.8260    3.7978    0.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7179    2.4451   -0.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3704    2.1952   -1.3268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9118    1.4812    0.3481 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7091    0.1382   -0.1106 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1844   -0.9015    0.8837 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4555   -0.6474    1.3848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6444   -0.4986    2.7545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9537   -0.2276    3.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6443   -0.6010    3.4973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1463   -2.2177    0.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1566   -2.4540   -0.5493 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0348   -3.0062    0.4120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0450   -3.5169   -1.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7960   -3.2760   -2.5478 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5509   -4.7665   -1.5061 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7035   -1.3694   -1.1825 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7137   -0.2016   -0.4319 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3949    0.8560   -1.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4537    2.0864   -0.5903 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8352    0.4334   -1.4785 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4061    0.3145   -0.2061 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6122    1.5439   -2.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9461    1.2438   -2.2995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3013    3.8050    1.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4691    4.4621   -0.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8342    4.3245    0.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3962    1.7330    1.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3056   -0.0033   -1.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3924   -0.9659    1.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4845   -1.1771    3.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8102    0.2793    4.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5705    0.4511    2.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3368   -3.0813    0.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9448   -2.1781   -0.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5266   -3.7857    0.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2428   -5.0399   -0.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3092   -0.3193    0.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8667    0.9747   -2.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8208    1.9510    0.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9079   -0.5277   -2.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7096    1.2165    0.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5029    2.4450   -1.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2070    1.7068   -3.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3493    0.8782   -1.4746 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
  7  8  1  0
  8  9  1  0
  8 10  2  0
  6 11  1  0
 11 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  2  0
 14 16  1  0
 12 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 18  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  1
  9 31  1  0
  9 32  1  0
  9 33  1  0
 11 34  1  0
 11 35  1  0
 13 36  1  0
 16 37  1  0
 18 38  1  1
 19 39  1  0
 20 40  1  0
 21 41  1  0
 22 42  1  0
 23 43  1  0
 23 44  1  0
 24 45  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
N-Acetyl-4-O-acetylneuraminate	Generator
N,4-O-Diacetylneuraminate	HMDB
N,4-O-Diacetylneuraminic acid	HMDB
4-Acetate 5-(acetylamino)-3,5-dideoxy-D-glycero-D-galacto-2-nonulosonate	HMDB
4-Acetate 5-(acetylamino)-3,5-dideoxy-D-glycero-D-galacto-2-nonulosonic acid	HMDB
4-Acetate 5-acetamido-3,5-dideoxy-D-glycero-D-galacto-nonulosonate	HMDB
4-Acetate 5-acetamido-3,5-dideoxy-D-glycero-D-galacto-nonulosonic acid	HMDB
4-O-Acetyl-N-acetylneuraminate	HMDB
4-O-Acetyl-N-acetylneuraminic acid	HMDB
Neu4,5ac2	HMDB
N-Acetyl-4-O-acetylneuraminic acid	Generator

Chemical Formula

C₁₃H₂₁NO₁₀

Average Molecular Weight

351.3065

Monoisotopic Molecular Weight

351.116545897

IUPAC Name

(2S,4S,5R,6R)-4-(acetyloxy)-5-acetamido-2-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

Traditional Name

(2S,4S,5R,6R)-4-(acetyloxy)-5-acetamido-2-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

CAS Registry Number

16655-75-7

SMILES

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

InChI Identifier

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

InChI Key

LVBIMVQYUKOENY-FODKYPIKSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Acylaminosugars

Alternative Parents

Substituents

Acylaminosugar
N-acyl-alpha-hexosamine
Hexose monosaccharide
Monosaccharide sulfate
Monosaccharide
Oxane
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Organic sulfuric acid or derivatives
Acetamide
1,2-diol
Carboxamide group
Hemiacetal
Secondary alcohol
Secondary carboxylic acid amide
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

glucosamine sulfate (CHEBI:28132 )
amino monosaccharide (CHEBI:28132 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Cytoplasm (HMDB: HMDB0000796)

Source

Endogenous

Endogenous (HMDB: HMDB0000796)

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

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

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

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

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

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	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	135 g/L	ALOGPS
logP	-2.3	ALOGPS
logP	-3.1	ChemAxon
logS	-0.42	ALOGPS
pKa (Strongest Acidic)	2.97	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	31.77 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]+	179.071	31661259
DarkChem	[M-H]-	174.191	31661259
AllCCS	[M+H]+	178.627	32859911
AllCCS	[M-H]-	177.847	32859911
DeepCCS	[M+H]+	173.212	30932474
DeepCCS	[M-H]-	170.816	30932474
DeepCCS	[M-2H]-	204.793	30932474
DeepCCS	[M+Na]+	179.458	30932474
AllCCS	[M+H]+	178.6	32859911
AllCCS	[M+H-H2O]+	175.8	32859911
AllCCS	[M+NH4]+	181.3	32859911
AllCCS	[M+Na]+	182.0	32859911
AllCCS	[M-H]-	177.8	32859911
AllCCS	[M+Na-2H]-	177.9	32859911
AllCCS	[M+HCOO]-	178.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-Acetyl-4-O-acetylneuraminic acid	CC(=O)N[C@@H]1[C@H](C[C@](O)(O[C@H]1C(O)C(O)CO)C(O)=O)OC(C)=O	4090.1	Standard polar	33892256
N-Acetyl-4-O-acetylneuraminic acid	CC(=O)N[C@@H]1[C@H](C[C@](O)(O[C@H]1C(O)C(O)CO)C(O)=O)OC(C)=O	2447.4	Standard non polar	33892256
N-Acetyl-4-O-acetylneuraminic acid	CC(=O)N[C@@H]1[C@H](C[C@](O)(O[C@H]1C(O)C(O)CO)C(O)=O)OC(C)=O	2826.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-Acetyl-4-O-acetylneuraminic acid,1TMS,isomer #1	CC(=O)N[C@@H]1[C@@H](OC(C)=O)C[C@@](O[Si](C)(C)C)(C(=O)O)O[C@H]1C(O)C(O)CO	2553.0	Semi standard non polar	33892256
N-Acetyl-4-O-acetylneuraminic acid,1TMS,isomer #2	CC(=O)N[C@@H]1[C@@H](OC(C)=O)C[C@@](O)(C(=O)O)O[C@H]1C(O[Si](C)(C)C)C(O)CO	2545.7	Semi standard non polar	33892256
N-Acetyl-4-O-acetylneuraminic acid,1TMS,isomer #3	CC(=O)N[C@@H]1[C@@H](OC(C)=O)C[C@@](O)(C(=O)O)O[C@H]1C(O)C(CO)O[Si](C)(C)C	2546.0	Semi standard non polar	33892256
N-Acetyl-4-O-acetylneuraminic acid,1TMS,isomer #4	CC(=O)N[C@@H]1[C@@H](OC(C)=O)C[C@@](O)(C(=O)O)O[C@H]1C(O)C(O)CO[Si](C)(C)C	2547.0	Semi standard non polar	33892256
N-Acetyl-4-O-acetylneuraminic acid,1TMS,isomer #5	CC(=O)N[C@@H]1[C@@H](OC(C)=O)C[C@@](O)(C(=O)O[Si](C)(C)C)O[C@H]1C(O)C(O)CO	2503.7	Semi standard non polar	33892256
N-Acetyl-4-O-acetylneuraminic acid,1TMS,isomer #6	CC(=O)O[C@H]1C[C@@](O)(C(=O)O)O[C@@H](C(O)C(O)CO)[C@@H]1N(C(C)=O)[Si](C)(C)C	2559.4	Semi standard non polar	33892256
N-Acetyl-4-O-acetylneuraminic acid,2TMS,isomer #1	CC(=O)N[C@@H]1[C@@H](OC(C)=O)C[C@@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)O[C@H]1C(O)C(O)CO	2508.4	Semi standard non polar	33892256
N-Acetyl-4-O-acetylneuraminic acid,2TMS,isomer #10	CC(=O)N[C@@H]1[C@@H](OC(C)=O)C[C@@](O)(C(=O)O[Si](C)(C)C)O[C@H]1C(O)C(CO)O[Si](C)(C)C	2522.3	Semi standard non polar	33892256
N-Acetyl-4-O-acetylneuraminic acid,2TMS,isomer #11	CC(=O)N[C@@H]1[C@@H](OC(C)=O)C[C@@](O)(C(=O)O)O[C@H]1C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C	2535.0	Semi standard non polar	33892256
N-Acetyl-4-O-acetylneuraminic acid,2TMS,isomer #12	CC(=O)O[C@H]1C[C@@](O)(C(=O)O)O[C@@H](C(O)C(CO)O[Si](C)(C)C)[C@@H]1N(C(C)=O)[Si](C)(C)C	2569.4	Semi standard non polar	33892256
N-Acetyl-4-O-acetylneuraminic acid,2TMS,isomer #13	CC(=O)N[C@@H]1[C@@H](OC(C)=O)C[C@@](O)(C(=O)O[Si](C)(C)C)O[C@H]1C(O)C(O)CO[Si](C)(C)C	2524.0	Semi standard non polar	33892256
N-Acetyl-4-O-acetylneuraminic acid,2TMS,isomer #14	CC(=O)O[C@H]1C[C@@](O)(C(=O)O)O[C@@H](C(O)C(O)CO[Si](C)(C)C)[C@@H]1N(C(C)=O)[Si](C)(C)C	2573.7	Semi standard non polar	33892256
N-Acetyl-4-O-acetylneuraminic acid,2TMS,isomer #15	CC(=O)O[C@H]1C[C@@](O)(C(=O)O[Si](C)(C)C)O[C@@H](C(O)C(O)CO)[C@@H]1N(C(C)=O)[Si](C)(C)C	2517.3	Semi standard non polar	33892256
N-Acetyl-4-O-acetylneuraminic acid,2TMS,isomer #2	CC(=O)N[C@@H]1[C@@H](OC(C)=O)C[C@@](O[Si](C)(C)C)(C(=O)O)O[C@H]1C(O[Si](C)(C)C)C(O)CO	2582.0	Semi standard non polar	33892256
N-Acetyl-4-O-acetylneuraminic acid,2TMS,isomer #3	CC(=O)N[C@@H]1[C@@H](OC(C)=O)C[C@@](O[Si](C)(C)C)(C(=O)O)O[C@H]1C(O)C(CO)O[Si](C)(C)C	2589.5	Semi standard non polar	33892256
N-Acetyl-4-O-acetylneuraminic acid,2TMS,isomer #4	CC(=O)N[C@@H]1[C@@H](OC(C)=O)C[C@@](O[Si](C)(C)C)(C(=O)O)O[C@H]1C(O)C(O)CO[Si](C)(C)C	2586.1	Semi standard non polar	33892256
N-Acetyl-4-O-acetylneuraminic acid,2TMS,isomer #5	CC(=O)O[C@H]1C[C@@](O[Si](C)(C)C)(C(=O)O)O[C@@H](C(O)C(O)CO)[C@@H]1N(C(C)=O)[Si](C)(C)C	2567.8	Semi standard non polar	33892256
N-Acetyl-4-O-acetylneuraminic acid,2TMS,isomer #6	CC(=O)N[C@@H]1[C@@H](OC(C)=O)C[C@@](O)(C(=O)O[Si](C)(C)C)O[C@H]1C(O[Si](C)(C)C)C(O)CO	2528.5	Semi standard non polar	33892256
N-Acetyl-4-O-acetylneuraminic acid,2TMS,isomer #7	CC(=O)N[C@@H]1[C@@H](OC(C)=O)C[C@@](O)(C(=O)O)O[C@H]1C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C	2554.0	Semi standard non polar	33892256
N-Acetyl-4-O-acetylneuraminic acid,2TMS,isomer #8	CC(=O)N[C@@H]1[C@@H](OC(C)=O)C[C@@](O)(C(=O)O)O[C@H]1C(O[Si](C)(C)C)C(O)CO[Si](C)(C)C	2538.9	Semi standard non polar	33892256
N-Acetyl-4-O-acetylneuraminic acid,2TMS,isomer #9	CC(=O)O[C@H]1C[C@@](O)(C(=O)O)O[C@@H](C(O[Si](C)(C)C)C(O)CO)[C@@H]1N(C(C)=O)[Si](C)(C)C	2563.7	Semi standard non polar	33892256
N-Acetyl-4-O-acetylneuraminic acid,3TMS,isomer #1	CC(=O)N[C@@H]1[C@@H](OC(C)=O)C[C@@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)O[C@H]1C(O[Si](C)(C)C)C(O)CO	2525.6	Semi standard non polar	33892256
N-Acetyl-4-O-acetylneuraminic acid,3TMS,isomer #10	CC(=O)O[C@H]1C[C@@](O[Si](C)(C)C)(C(=O)O)O[C@@H](C(O)C(O)CO[Si](C)(C)C)[C@@H]1N(C(C)=O)[Si](C)(C)C	2592.1	Semi standard non polar	33892256
N-Acetyl-4-O-acetylneuraminic acid,3TMS,isomer #11	CC(=O)N[C@@H]1[C@@H](OC(C)=O)C[C@@](O)(C(=O)O[Si](C)(C)C)O[C@H]1C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C	2545.3	Semi standard non polar	33892256
N-Acetyl-4-O-acetylneuraminic acid,3TMS,isomer #12	CC(=O)N[C@@H]1[C@@H](OC(C)=O)C[C@@](O)(C(=O)O[Si](C)(C)C)O[C@H]1C(O[Si](C)(C)C)C(O)CO[Si](C)(C)C	2542.1	Semi standard non polar	33892256
N-Acetyl-4-O-acetylneuraminic acid,3TMS,isomer #13	CC(=O)O[C@H]1C[C@@](O)(C(=O)O[Si](C)(C)C)O[C@@H](C(O[Si](C)(C)C)C(O)CO)[C@@H]1N(C(C)=O)[Si](C)(C)C	2547.0	Semi standard non polar	33892256
N-Acetyl-4-O-acetylneuraminic acid,3TMS,isomer #14	CC(=O)N[C@@H]1[C@@H](OC(C)=O)C[C@@](O)(C(=O)O)O[C@H]1C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C	2531.5	Semi standard non polar	33892256
N-Acetyl-4-O-acetylneuraminic acid,3TMS,isomer #15	CC(=O)O[C@H]1C[C@@](O)(C(=O)O)O[C@@H](C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C)[C@@H]1N(C(C)=O)[Si](C)(C)C	2581.6	Semi standard non polar	33892256
N-Acetyl-4-O-acetylneuraminic acid,3TMS,isomer #16	CC(=O)O[C@H]1C[C@@](O)(C(=O)O)O[C@@H](C(O[Si](C)(C)C)C(O)CO[Si](C)(C)C)[C@@H]1N(C(C)=O)[Si](C)(C)C	2578.1	Semi standard non polar	33892256
N-Acetyl-4-O-acetylneuraminic acid,3TMS,isomer #17	CC(=O)N[C@@H]1[C@@H](OC(C)=O)C[C@@](O)(C(=O)O[Si](C)(C)C)O[C@H]1C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C	2532.8	Semi standard non polar	33892256
N-Acetyl-4-O-acetylneuraminic acid,3TMS,isomer #18	CC(=O)O[C@H]1C[C@@](O)(C(=O)O[Si](C)(C)C)O[C@@H](C(O)C(CO)O[Si](C)(C)C)[C@@H]1N(C(C)=O)[Si](C)(C)C	2553.7	Semi standard non polar	33892256
N-Acetyl-4-O-acetylneuraminic acid,3TMS,isomer #19	CC(=O)O[C@H]1C[C@@](O)(C(=O)O)O[C@@H](C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C)[C@@H]1N(C(C)=O)[Si](C)(C)C	2569.6	Semi standard non polar	33892256
N-Acetyl-4-O-acetylneuraminic acid,3TMS,isomer #2	CC(=O)N[C@@H]1[C@@H](OC(C)=O)C[C@@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)O[C@H]1C(O)C(CO)O[Si](C)(C)C	2537.0	Semi standard non polar	33892256
N-Acetyl-4-O-acetylneuraminic acid,3TMS,isomer #20	CC(=O)O[C@H]1C[C@@](O)(C(=O)O[Si](C)(C)C)O[C@@H](C(O)C(O)CO[Si](C)(C)C)[C@@H]1N(C(C)=O)[Si](C)(C)C	2554.9	Semi standard non polar	33892256
N-Acetyl-4-O-acetylneuraminic acid,3TMS,isomer #3	CC(=O)N[C@@H]1[C@@H](OC(C)=O)C[C@@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)O[C@H]1C(O)C(O)CO[Si](C)(C)C	2528.1	Semi standard non polar	33892256
N-Acetyl-4-O-acetylneuraminic acid,3TMS,isomer #4	CC(=O)O[C@H]1C[C@@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)O[C@@H](C(O)C(O)CO)[C@@H]1N(C(C)=O)[Si](C)(C)C	2538.6	Semi standard non polar	33892256
N-Acetyl-4-O-acetylneuraminic acid,3TMS,isomer #5	CC(=O)N[C@@H]1[C@@H](OC(C)=O)C[C@@](O[Si](C)(C)C)(C(=O)O)O[C@H]1C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C	2582.8	Semi standard non polar	33892256
N-Acetyl-4-O-acetylneuraminic acid,3TMS,isomer #6	CC(=O)N[C@@H]1[C@@H](OC(C)=O)C[C@@](O[Si](C)(C)C)(C(=O)O)O[C@H]1C(O[Si](C)(C)C)C(O)CO[Si](C)(C)C	2577.8	Semi standard non polar	33892256
N-Acetyl-4-O-acetylneuraminic acid,3TMS,isomer #7	CC(=O)O[C@H]1C[C@@](O[Si](C)(C)C)(C(=O)O)O[C@@H](C(O[Si](C)(C)C)C(O)CO)[C@@H]1N(C(C)=O)[Si](C)(C)C	2584.3	Semi standard non polar	33892256
N-Acetyl-4-O-acetylneuraminic acid,3TMS,isomer #8	CC(=O)N[C@@H]1[C@@H](OC(C)=O)C[C@@](O[Si](C)(C)C)(C(=O)O)O[C@H]1C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C	2573.7	Semi standard non polar	33892256
N-Acetyl-4-O-acetylneuraminic acid,3TMS,isomer #9	CC(=O)O[C@H]1C[C@@](O[Si](C)(C)C)(C(=O)O)O[C@@H](C(O)C(CO)O[Si](C)(C)C)[C@@H]1N(C(C)=O)[Si](C)(C)C	2588.6	Semi standard non polar	33892256
N-Acetyl-4-O-acetylneuraminic acid,4TMS,isomer #1	CC(=O)N[C@@H]1[C@@H](OC(C)=O)C[C@@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)O[C@H]1C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C	2543.5	Semi standard non polar	33892256
N-Acetyl-4-O-acetylneuraminic acid,4TMS,isomer #10	CC(=O)O[C@H]1C[C@@](O[Si](C)(C)C)(C(=O)O)O[C@@H](C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C)[C@@H]1N(C(C)=O)[Si](C)(C)C	2581.6	Semi standard non polar	33892256
N-Acetyl-4-O-acetylneuraminic acid,4TMS,isomer #11	CC(=O)N[C@@H]1[C@@H](OC(C)=O)C[C@@](O)(C(=O)O[Si](C)(C)C)O[C@H]1C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C	2544.4	Semi standard non polar	33892256
N-Acetyl-4-O-acetylneuraminic acid,4TMS,isomer #12	CC(=O)O[C@H]1C[C@@](O)(C(=O)O[Si](C)(C)C)O[C@@H](C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C)[C@@H]1N(C(C)=O)[Si](C)(C)C	2566.7	Semi standard non polar	33892256
N-Acetyl-4-O-acetylneuraminic acid,4TMS,isomer #13	CC(=O)O[C@H]1C[C@@](O)(C(=O)O[Si](C)(C)C)O[C@@H](C(O[Si](C)(C)C)C(O)CO[Si](C)(C)C)[C@@H]1N(C(C)=O)[Si](C)(C)C	2560.4	Semi standard non polar	33892256
N-Acetyl-4-O-acetylneuraminic acid,4TMS,isomer #14	CC(=O)O[C@H]1C[C@@](O)(C(=O)O)O[C@@H](C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C)[C@@H]1N(C(C)=O)[Si](C)(C)C	2573.9	Semi standard non polar	33892256
N-Acetyl-4-O-acetylneuraminic acid,4TMS,isomer #15	CC(=O)O[C@H]1C[C@@](O)(C(=O)O[Si](C)(C)C)O[C@@H](C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C)[C@@H]1N(C(C)=O)[Si](C)(C)C	2562.8	Semi standard non polar	33892256
N-Acetyl-4-O-acetylneuraminic acid,4TMS,isomer #2	CC(=O)N[C@@H]1[C@@H](OC(C)=O)C[C@@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)O[C@H]1C(O[Si](C)(C)C)C(O)CO[Si](C)(C)C	2544.2	Semi standard non polar	33892256
N-Acetyl-4-O-acetylneuraminic acid,4TMS,isomer #3	CC(=O)O[C@H]1C[C@@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)O[C@@H](C(O[Si](C)(C)C)C(O)CO)[C@@H]1N(C(C)=O)[Si](C)(C)C	2563.1	Semi standard non polar	33892256
N-Acetyl-4-O-acetylneuraminic acid,4TMS,isomer #4	CC(=O)N[C@@H]1[C@@H](OC(C)=O)C[C@@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)O[C@H]1C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C	2533.3	Semi standard non polar	33892256
N-Acetyl-4-O-acetylneuraminic acid,4TMS,isomer #5	CC(=O)O[C@H]1C[C@@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)O[C@@H](C(O)C(CO)O[Si](C)(C)C)[C@@H]1N(C(C)=O)[Si](C)(C)C	2566.9	Semi standard non polar	33892256
N-Acetyl-4-O-acetylneuraminic acid,4TMS,isomer #6	CC(=O)O[C@H]1C[C@@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)O[C@@H](C(O)C(O)CO[Si](C)(C)C)[C@@H]1N(C(C)=O)[Si](C)(C)C	2563.6	Semi standard non polar	33892256
N-Acetyl-4-O-acetylneuraminic acid,4TMS,isomer #7	CC(=O)N[C@@H]1[C@@H](OC(C)=O)C[C@@](O[Si](C)(C)C)(C(=O)O)O[C@H]1C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C	2563.4	Semi standard non polar	33892256
N-Acetyl-4-O-acetylneuraminic acid,4TMS,isomer #8	CC(=O)O[C@H]1C[C@@](O[Si](C)(C)C)(C(=O)O)O[C@@H](C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C)[C@@H]1N(C(C)=O)[Si](C)(C)C	2604.1	Semi standard non polar	33892256
N-Acetyl-4-O-acetylneuraminic acid,4TMS,isomer #9	CC(=O)O[C@H]1C[C@@](O[Si](C)(C)C)(C(=O)O)O[C@@H](C(O[Si](C)(C)C)C(O)CO[Si](C)(C)C)[C@@H]1N(C(C)=O)[Si](C)(C)C	2591.3	Semi standard non polar	33892256
N-Acetyl-4-O-acetylneuraminic acid,5TMS,isomer #1	CC(=O)N[C@@H]1[C@@H](OC(C)=O)C[C@@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)O[C@H]1C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C	2536.5	Semi standard non polar	33892256
N-Acetyl-4-O-acetylneuraminic acid,5TMS,isomer #2	CC(=O)O[C@H]1C[C@@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)O[C@@H](C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C)[C@@H]1N(C(C)=O)[Si](C)(C)C	2571.8	Semi standard non polar	33892256
N-Acetyl-4-O-acetylneuraminic acid,5TMS,isomer #3	CC(=O)O[C@H]1C[C@@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)O[C@@H](C(O[Si](C)(C)C)C(O)CO[Si](C)(C)C)[C@@H]1N(C(C)=O)[Si](C)(C)C	2575.6	Semi standard non polar	33892256
N-Acetyl-4-O-acetylneuraminic acid,5TMS,isomer #4	CC(=O)O[C@H]1C[C@@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)O[C@@H](C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C)[C@@H]1N(C(C)=O)[Si](C)(C)C	2580.1	Semi standard non polar	33892256
N-Acetyl-4-O-acetylneuraminic acid,5TMS,isomer #5	CC(=O)O[C@H]1C[C@@](O[Si](C)(C)C)(C(=O)O)O[C@@H](C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C)[C@@H]1N(C(C)=O)[Si](C)(C)C	2596.2	Semi standard non polar	33892256
N-Acetyl-4-O-acetylneuraminic acid,5TMS,isomer #6	CC(=O)O[C@H]1C[C@@](O)(C(=O)O[Si](C)(C)C)O[C@@H](C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C)[C@@H]1N(C(C)=O)[Si](C)(C)C	2556.3	Semi standard non polar	33892256
N-Acetyl-4-O-acetylneuraminic acid,6TMS,isomer #1	CC(=O)O[C@H]1C[C@@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)O[C@@H](C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C)[C@@H]1N(C(C)=O)[Si](C)(C)C	2601.6	Semi standard non polar	33892256
N-Acetyl-4-O-acetylneuraminic acid,6TMS,isomer #1	CC(=O)O[C@H]1C[C@@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)O[C@@H](C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C)[C@@H]1N(C(C)=O)[Si](C)(C)C	2733.0	Standard non polar	33892256
N-Acetyl-4-O-acetylneuraminic acid,6TMS,isomer #1	CC(=O)O[C@H]1C[C@@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)O[C@@H](C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C)[C@@H]1N(C(C)=O)[Si](C)(C)C	2932.4	Standard polar	33892256
N-Acetyl-4-O-acetylneuraminic acid,1TBDMS,isomer #1	CC(=O)N[C@@H]1[C@@H](OC(C)=O)C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O)O[C@H]1C(O)C(O)CO	2786.1	Semi standard non polar	33892256
N-Acetyl-4-O-acetylneuraminic acid,1TBDMS,isomer #2	CC(=O)N[C@@H]1[C@@H](OC(C)=O)C[C@@](O)(C(=O)O)O[C@H]1C(O[Si](C)(C)C(C)(C)C)C(O)CO	2775.2	Semi standard non polar	33892256
N-Acetyl-4-O-acetylneuraminic acid,1TBDMS,isomer #3	CC(=O)N[C@@H]1[C@@H](OC(C)=O)C[C@@](O)(C(=O)O)O[C@H]1C(O)C(CO)O[Si](C)(C)C(C)(C)C	2789.3	Semi standard non polar	33892256
N-Acetyl-4-O-acetylneuraminic acid,1TBDMS,isomer #4	CC(=O)N[C@@H]1[C@@H](OC(C)=O)C[C@@](O)(C(=O)O)O[C@H]1C(O)C(O)CO[Si](C)(C)C(C)(C)C	2783.0	Semi standard non polar	33892256
N-Acetyl-4-O-acetylneuraminic acid,1TBDMS,isomer #5	CC(=O)N[C@@H]1[C@@H](OC(C)=O)C[C@@](O)(C(=O)O[Si](C)(C)C(C)(C)C)O[C@H]1C(O)C(O)CO	2755.2	Semi standard non polar	33892256
N-Acetyl-4-O-acetylneuraminic acid,1TBDMS,isomer #6	CC(=O)O[C@H]1C[C@@](O)(C(=O)O)O[C@@H](C(O)C(O)CO)[C@@H]1N(C(C)=O)[Si](C)(C)C(C)(C)C	2763.9	Semi standard non polar	33892256
N-Acetyl-4-O-acetylneuraminic acid,2TBDMS,isomer #1	CC(=O)N[C@@H]1[C@@H](OC(C)=O)C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O[Si](C)(C)C(C)(C)C)O[C@H]1C(O)C(O)CO	2994.7	Semi standard non polar	33892256
N-Acetyl-4-O-acetylneuraminic acid,2TBDMS,isomer #10	CC(=O)N[C@@H]1[C@@H](OC(C)=O)C[C@@](O)(C(=O)O[Si](C)(C)C(C)(C)C)O[C@H]1C(O)C(CO)O[Si](C)(C)C(C)(C)C	2972.6	Semi standard non polar	33892256
N-Acetyl-4-O-acetylneuraminic acid,2TBDMS,isomer #11	CC(=O)N[C@@H]1[C@@H](OC(C)=O)C[C@@](O)(C(=O)O)O[C@H]1C(O)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2976.4	Semi standard non polar	33892256
N-Acetyl-4-O-acetylneuraminic acid,2TBDMS,isomer #12	CC(=O)O[C@H]1C[C@@](O)(C(=O)O)O[C@@H](C(O)C(CO)O[Si](C)(C)C(C)(C)C)[C@@H]1N(C(C)=O)[Si](C)(C)C(C)(C)C	2992.1	Semi standard non polar	33892256
N-Acetyl-4-O-acetylneuraminic acid,2TBDMS,isomer #13	CC(=O)N[C@@H]1[C@@H](OC(C)=O)C[C@@](O)(C(=O)O[Si](C)(C)C(C)(C)C)O[C@H]1C(O)C(O)CO[Si](C)(C)C(C)(C)C	2979.5	Semi standard non polar	33892256
N-Acetyl-4-O-acetylneuraminic acid,2TBDMS,isomer #14	CC(=O)O[C@H]1C[C@@](O)(C(=O)O)O[C@@H](C(O)C(O)CO[Si](C)(C)C(C)(C)C)[C@@H]1N(C(C)=O)[Si](C)(C)C(C)(C)C	2998.6	Semi standard non polar	33892256
N-Acetyl-4-O-acetylneuraminic acid,2TBDMS,isomer #15	CC(=O)O[C@H]1C[C@@](O)(C(=O)O[Si](C)(C)C(C)(C)C)O[C@@H](C(O)C(O)CO)[C@@H]1N(C(C)=O)[Si](C)(C)C(C)(C)C	2970.0	Semi standard non polar	33892256
N-Acetyl-4-O-acetylneuraminic acid,2TBDMS,isomer #2	CC(=O)N[C@@H]1[C@@H](OC(C)=O)C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O)O[C@H]1C(O[Si](C)(C)C(C)(C)C)C(O)CO	2989.6	Semi standard non polar	33892256
N-Acetyl-4-O-acetylneuraminic acid,2TBDMS,isomer #3	CC(=O)N[C@@H]1[C@@H](OC(C)=O)C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O)O[C@H]1C(O)C(CO)O[Si](C)(C)C(C)(C)C	3012.7	Semi standard non polar	33892256
N-Acetyl-4-O-acetylneuraminic acid,2TBDMS,isomer #4	CC(=O)N[C@@H]1[C@@H](OC(C)=O)C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O)O[C@H]1C(O)C(O)CO[Si](C)(C)C(C)(C)C	3009.9	Semi standard non polar	33892256
N-Acetyl-4-O-acetylneuraminic acid,2TBDMS,isomer #5	CC(=O)O[C@H]1C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O)O[C@@H](C(O)C(O)CO)[C@@H]1N(C(C)=O)[Si](C)(C)C(C)(C)C	2992.0	Semi standard non polar	33892256
N-Acetyl-4-O-acetylneuraminic acid,2TBDMS,isomer #6	CC(=O)N[C@@H]1[C@@H](OC(C)=O)C[C@@](O)(C(=O)O[Si](C)(C)C(C)(C)C)O[C@H]1C(O[Si](C)(C)C(C)(C)C)C(O)CO	2962.0	Semi standard non polar	33892256
N-Acetyl-4-O-acetylneuraminic acid,2TBDMS,isomer #7	CC(=O)N[C@@H]1[C@@H](OC(C)=O)C[C@@](O)(C(=O)O)O[C@H]1C(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C	2976.1	Semi standard non polar	33892256
N-Acetyl-4-O-acetylneuraminic acid,2TBDMS,isomer #8	CC(=O)N[C@@H]1[C@@H](OC(C)=O)C[C@@](O)(C(=O)O)O[C@H]1C(O[Si](C)(C)C(C)(C)C)C(O)CO[Si](C)(C)C(C)(C)C	2975.8	Semi standard non polar	33892256
N-Acetyl-4-O-acetylneuraminic acid,2TBDMS,isomer #9	CC(=O)O[C@H]1C[C@@](O)(C(=O)O)O[C@@H](C(O[Si](C)(C)C(C)(C)C)C(O)CO)[C@@H]1N(C(C)=O)[Si](C)(C)C(C)(C)C	2983.6	Semi standard non polar	33892256
N-Acetyl-4-O-acetylneuraminic acid,3TBDMS,isomer #1	CC(=O)N[C@@H]1[C@@H](OC(C)=O)C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O[Si](C)(C)C(C)(C)C)O[C@H]1C(O[Si](C)(C)C(C)(C)C)C(O)CO	3185.1	Semi standard non polar	33892256
N-Acetyl-4-O-acetylneuraminic acid,3TBDMS,isomer #10	CC(=O)O[C@H]1C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O)O[C@@H](C(O)C(O)CO[Si](C)(C)C(C)(C)C)[C@@H]1N(C(C)=O)[Si](C)(C)C(C)(C)C	3226.9	Semi standard non polar	33892256
N-Acetyl-4-O-acetylneuraminic acid,3TBDMS,isomer #11	CC(=O)N[C@@H]1[C@@H](OC(C)=O)C[C@@](O)(C(=O)O[Si](C)(C)C(C)(C)C)O[C@H]1C(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C	3186.3	Semi standard non polar	33892256
N-Acetyl-4-O-acetylneuraminic acid,3TBDMS,isomer #12	CC(=O)N[C@@H]1[C@@H](OC(C)=O)C[C@@](O)(C(=O)O[Si](C)(C)C(C)(C)C)O[C@H]1C(O[Si](C)(C)C(C)(C)C)C(O)CO[Si](C)(C)C(C)(C)C	3196.1	Semi standard non polar	33892256
N-Acetyl-4-O-acetylneuraminic acid,3TBDMS,isomer #13	CC(=O)O[C@H]1C[C@@](O)(C(=O)O[Si](C)(C)C(C)(C)C)O[C@@H](C(O[Si](C)(C)C(C)(C)C)C(O)CO)[C@@H]1N(C(C)=O)[Si](C)(C)C(C)(C)C	3190.3	Semi standard non polar	33892256
N-Acetyl-4-O-acetylneuraminic acid,3TBDMS,isomer #14	CC(=O)N[C@@H]1[C@@H](OC(C)=O)C[C@@](O)(C(=O)O)O[C@H]1C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3177.7	Semi standard non polar	33892256
N-Acetyl-4-O-acetylneuraminic acid,3TBDMS,isomer #15	CC(=O)O[C@H]1C[C@@](O)(C(=O)O)O[C@@H](C(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C)[C@@H]1N(C(C)=O)[Si](C)(C)C(C)(C)C	3203.3	Semi standard non polar	33892256
N-Acetyl-4-O-acetylneuraminic acid,3TBDMS,isomer #16	CC(=O)O[C@H]1C[C@@](O)(C(=O)O)O[C@@H](C(O[Si](C)(C)C(C)(C)C)C(O)CO[Si](C)(C)C(C)(C)C)[C@@H]1N(C(C)=O)[Si](C)(C)C(C)(C)C	3216.4	Semi standard non polar	33892256
N-Acetyl-4-O-acetylneuraminic acid,3TBDMS,isomer #17	CC(=O)N[C@@H]1[C@@H](OC(C)=O)C[C@@](O)(C(=O)O[Si](C)(C)C(C)(C)C)O[C@H]1C(O)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3198.3	Semi standard non polar	33892256
N-Acetyl-4-O-acetylneuraminic acid,3TBDMS,isomer #18	CC(=O)O[C@H]1C[C@@](O)(C(=O)O[Si](C)(C)C(C)(C)C)O[C@@H](C(O)C(CO)O[Si](C)(C)C(C)(C)C)[C@@H]1N(C(C)=O)[Si](C)(C)C(C)(C)C	3196.0	Semi standard non polar	33892256
N-Acetyl-4-O-acetylneuraminic acid,3TBDMS,isomer #19	CC(=O)O[C@H]1C[C@@](O)(C(=O)O)O[C@@H](C(O)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H]1N(C(C)=O)[Si](C)(C)C(C)(C)C	3211.0	Semi standard non polar	33892256
N-Acetyl-4-O-acetylneuraminic acid,3TBDMS,isomer #2	CC(=O)N[C@@H]1[C@@H](OC(C)=O)C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O[Si](C)(C)C(C)(C)C)O[C@H]1C(O)C(CO)O[Si](C)(C)C(C)(C)C	3193.9	Semi standard non polar	33892256
N-Acetyl-4-O-acetylneuraminic acid,3TBDMS,isomer #20	CC(=O)O[C@H]1C[C@@](O)(C(=O)O[Si](C)(C)C(C)(C)C)O[C@@H](C(O)C(O)CO[Si](C)(C)C(C)(C)C)[C@@H]1N(C(C)=O)[Si](C)(C)C(C)(C)C	3208.9	Semi standard non polar	33892256
N-Acetyl-4-O-acetylneuraminic acid,3TBDMS,isomer #3	CC(=O)N[C@@H]1[C@@H](OC(C)=O)C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O[Si](C)(C)C(C)(C)C)O[C@H]1C(O)C(O)CO[Si](C)(C)C(C)(C)C	3203.5	Semi standard non polar	33892256
N-Acetyl-4-O-acetylneuraminic acid,3TBDMS,isomer #4	CC(=O)O[C@H]1C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O[Si](C)(C)C(C)(C)C)O[C@@H](C(O)C(O)CO)[C@@H]1N(C(C)=O)[Si](C)(C)C(C)(C)C	3207.3	Semi standard non polar	33892256
N-Acetyl-4-O-acetylneuraminic acid,3TBDMS,isomer #5	CC(=O)N[C@@H]1[C@@H](OC(C)=O)C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O)O[C@H]1C(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C	3198.0	Semi standard non polar	33892256
N-Acetyl-4-O-acetylneuraminic acid,3TBDMS,isomer #6	CC(=O)N[C@@H]1[C@@H](OC(C)=O)C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O)O[C@H]1C(O[Si](C)(C)C(C)(C)C)C(O)CO[Si](C)(C)C(C)(C)C	3210.0	Semi standard non polar	33892256
N-Acetyl-4-O-acetylneuraminic acid,3TBDMS,isomer #7	CC(=O)O[C@H]1C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O)O[C@@H](C(O[Si](C)(C)C(C)(C)C)C(O)CO)[C@@H]1N(C(C)=O)[Si](C)(C)C(C)(C)C	3213.9	Semi standard non polar	33892256
N-Acetyl-4-O-acetylneuraminic acid,3TBDMS,isomer #8	CC(=O)N[C@@H]1[C@@H](OC(C)=O)C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O)O[C@H]1C(O)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3216.6	Semi standard non polar	33892256
N-Acetyl-4-O-acetylneuraminic acid,3TBDMS,isomer #9	CC(=O)O[C@H]1C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O)O[C@@H](C(O)C(CO)O[Si](C)(C)C(C)(C)C)[C@@H]1N(C(C)=O)[Si](C)(C)C(C)(C)C	3218.8	Semi standard non polar	33892256
N-Acetyl-4-O-acetylneuraminic acid,4TBDMS,isomer #1	CC(=O)N[C@@H]1[C@@H](OC(C)=O)C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O[Si](C)(C)C(C)(C)C)O[C@H]1C(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C	3370.9	Semi standard non polar	33892256
N-Acetyl-4-O-acetylneuraminic acid,4TBDMS,isomer #10	CC(=O)O[C@H]1C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O)O[C@@H](C(O)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H]1N(C(C)=O)[Si](C)(C)C(C)(C)C	3430.1	Semi standard non polar	33892256
N-Acetyl-4-O-acetylneuraminic acid,4TBDMS,isomer #11	CC(=O)N[C@@H]1[C@@H](OC(C)=O)C[C@@](O)(C(=O)O[Si](C)(C)C(C)(C)C)O[C@H]1C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3400.5	Semi standard non polar	33892256
N-Acetyl-4-O-acetylneuraminic acid,4TBDMS,isomer #12	CC(=O)O[C@H]1C[C@@](O)(C(=O)O[Si](C)(C)C(C)(C)C)O[C@@H](C(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C)[C@@H]1N(C(C)=O)[Si](C)(C)C(C)(C)C	3393.9	Semi standard non polar	33892256
N-Acetyl-4-O-acetylneuraminic acid,4TBDMS,isomer #13	CC(=O)O[C@H]1C[C@@](O)(C(=O)O[Si](C)(C)C(C)(C)C)O[C@@H](C(O[Si](C)(C)C(C)(C)C)C(O)CO[Si](C)(C)C(C)(C)C)[C@@H]1N(C(C)=O)[Si](C)(C)C(C)(C)C	3411.8	Semi standard non polar	33892256
N-Acetyl-4-O-acetylneuraminic acid,4TBDMS,isomer #14	CC(=O)O[C@H]1C[C@@](O)(C(=O)O)O[C@@H](C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H]1N(C(C)=O)[Si](C)(C)C(C)(C)C	3412.6	Semi standard non polar	33892256
N-Acetyl-4-O-acetylneuraminic acid,4TBDMS,isomer #15	CC(=O)O[C@H]1C[C@@](O)(C(=O)O[Si](C)(C)C(C)(C)C)O[C@@H](C(O)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H]1N(C(C)=O)[Si](C)(C)C(C)(C)C	3413.3	Semi standard non polar	33892256
N-Acetyl-4-O-acetylneuraminic acid,4TBDMS,isomer #2	CC(=O)N[C@@H]1[C@@H](OC(C)=O)C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O[Si](C)(C)C(C)(C)C)O[C@H]1C(O[Si](C)(C)C(C)(C)C)C(O)CO[Si](C)(C)C(C)(C)C	3379.6	Semi standard non polar	33892256
N-Acetyl-4-O-acetylneuraminic acid,4TBDMS,isomer #3	CC(=O)O[C@H]1C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O[Si](C)(C)C(C)(C)C)O[C@@H](C(O[Si](C)(C)C(C)(C)C)C(O)CO)[C@@H]1N(C(C)=O)[Si](C)(C)C(C)(C)C	3396.2	Semi standard non polar	33892256
N-Acetyl-4-O-acetylneuraminic acid,4TBDMS,isomer #4	CC(=O)N[C@@H]1[C@@H](OC(C)=O)C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O[Si](C)(C)C(C)(C)C)O[C@H]1C(O)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3390.9	Semi standard non polar	33892256
N-Acetyl-4-O-acetylneuraminic acid,4TBDMS,isomer #5	CC(=O)O[C@H]1C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O[Si](C)(C)C(C)(C)C)O[C@@H](C(O)C(CO)O[Si](C)(C)C(C)(C)C)[C@@H]1N(C(C)=O)[Si](C)(C)C(C)(C)C	3411.7	Semi standard non polar	33892256
N-Acetyl-4-O-acetylneuraminic acid,4TBDMS,isomer #6	CC(=O)O[C@H]1C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O[Si](C)(C)C(C)(C)C)O[C@@H](C(O)C(O)CO[Si](C)(C)C(C)(C)C)[C@@H]1N(C(C)=O)[Si](C)(C)C(C)(C)C	3414.1	Semi standard non polar	33892256
N-Acetyl-4-O-acetylneuraminic acid,4TBDMS,isomer #7	CC(=O)N[C@@H]1[C@@H](OC(C)=O)C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O)O[C@H]1C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3399.6	Semi standard non polar	33892256
N-Acetyl-4-O-acetylneuraminic acid,4TBDMS,isomer #8	CC(=O)O[C@H]1C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O)O[C@@H](C(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C)[C@@H]1N(C(C)=O)[Si](C)(C)C(C)(C)C	3412.3	Semi standard non polar	33892256
N-Acetyl-4-O-acetylneuraminic acid,4TBDMS,isomer #9	CC(=O)O[C@H]1C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O)O[C@@H](C(O[Si](C)(C)C(C)(C)C)C(O)CO[Si](C)(C)C(C)(C)C)[C@@H]1N(C(C)=O)[Si](C)(C)C(C)(C)C	3426.0	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-4-O-acetylneuraminic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-03ec-9023000000-ceae40b20fb24704fc1b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl-4-O-acetylneuraminic acid GC-MS (4 TMS) - 70eV, Positive	splash10-00di-6270269000-05962272f17756472132	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl-4-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-4-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-4-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-4-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-4-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-4-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-4-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-4-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-4-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-4-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-4-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-4-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-4-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-4-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-4-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-4-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-4-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-4-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-4-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-4-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-4-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-4-O-acetylneuraminic acid GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl-4-O-acetylneuraminic acid GC-MS (TMS_3_1) - 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-4-O-acetylneuraminic acid 10V, Positive-QTOF	splash10-0gwf-1049000000-ff6c316b159ea09aabc4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl-4-O-acetylneuraminic acid 20V, Positive-QTOF	splash10-03dl-9052000000-31a89bc21243d9ec7aa9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl-4-O-acetylneuraminic acid 40V, Positive-QTOF	splash10-01ox-9350000000-e80c07c98be4c8786447	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl-4-O-acetylneuraminic acid 10V, Negative-QTOF	splash10-0kac-3197000000-301a2e7803d04e959a18	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl-4-O-acetylneuraminic acid 20V, Negative-QTOF	splash10-0a4l-9580000000-a3cb7efe371d706a6269	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl-4-O-acetylneuraminic acid 40V, Negative-QTOF	splash10-0a4i-9200000000-e088bc9bb343d1437456	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl-4-O-acetylneuraminic acid 10V, Negative-QTOF	splash10-0pvu-7069000000-28cea8c0f9552dc306c1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl-4-O-acetylneuraminic acid 20V, Negative-QTOF	splash10-0a4i-9030000000-8dfb7a3845c79d40d05a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl-4-O-acetylneuraminic acid 40V, Negative-QTOF	splash10-0a4i-9240000000-f4f783c555d752999f37	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl-4-O-acetylneuraminic acid 10V, Positive-QTOF	splash10-0ul0-0049000000-71afb2af5f35ae6811c4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl-4-O-acetylneuraminic acid 20V, Positive-QTOF	splash10-0w30-0197000000-3514308aca46ccb2f36a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl-4-O-acetylneuraminic acid 40V, Positive-QTOF	splash10-01qc-6590000000-cd292115e7558d04f9a1	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

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

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

FDB022250

KNApSAcK ID

Not Available

Chemspider ID

389185

KEGG Compound ID

C04015

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

5761

PubChem Compound

440197

PDB ID

Not Available

ChEBI ID

32844

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1897321

References

Synthesis Reference

Ogura, Haruo; Furuhata, Kimio; Sato, Shingo; Anazawa, Katsuko; Shidori, Yoshiyasu; Ito, Masayoshi. A process for preparation of N-acetyl-4-O-acetylneuraminic acid, a ganglioside intermediate. Jpn. Kokai Tokkyo Koho (1988), 7 pp. CODEN: JKXXAF JP 63044587 A 19880225 Showa. CAN 109:110857 AN 1988:510857

Material Safety Data Sheet (MSDS)

Not Available

General References

Bulai T, Bratosin D, Pons A, Montreuil J, Zanetta JP: Diversity of the human erythrocyte membrane sialic acids in relation with blood groups. FEBS Lett. 2003 Jan 16;534(1-3):185-9. [PubMed:12527384 ]

Showing metabocard for N-Acetyl-4-O-acetylneuraminic acid (HMDB0000796)

MOL for HMDB0000796 (N-Acetyl-4-O-acetylneuraminic acid)

3D MOL for HMDB0000796 (N-Acetyl-4-O-acetylneuraminic acid)

3D SDF for HMDB0000796 (N-Acetyl-4-O-acetylneuraminic acid)

3D-SDF for HMDB0000796 (N-Acetyl-4-O-acetylneuraminic acid)

PDB for HMDB0000796 (N-Acetyl-4-O-acetylneuraminic acid)

3D PDB for HMDB0000796 (N-Acetyl-4-O-acetylneuraminic acid)

SMILES for HMDB0000796 (N-Acetyl-4-O-acetylneuraminic acid)

INCHI for HMDB0000796 (N-Acetyl-4-O-acetylneuraminic acid)

Structure for HMDB0000796 (N-Acetyl-4-O-acetylneuraminic acid)

3D Structure for HMDB0000796 (N-Acetyl-4-O-acetylneuraminic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra