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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-05-17 01:24:43 UTC

Update Date

2022-03-07 03:17:45 UTC

HMDB ID

HMDB0060492

Secondary Accession Numbers

HMDB60492

Metabolite Identification

Common Name

N-acetyl-O-acetylneuraminate

Description

N-acetyl-O-acetylneuraminate belongs to the class of organic compounds known as neuraminic acids. These are carbohydrate derivatives containing a neuraminic acid moiety. N-acetyl-O-acetylneuraminate is a moderately basic compound (based on its pKa). These are compounds containingor dervivated from a neuraminic acid moeity (5-amino-3,5-dideoxy-D-glycero-D-galacto-non-2-ulosonic acid), which is a 9-carbon monosaccharide.

Structure

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

HMDB0060492
     RDKit          3D
N-acetyl-O-acetylneuraminate
 45 45  0  0  0  0  0  0  0  0999 V2000
    5.9525    0.3675   -0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6448   -0.3063    0.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3447   -1.3828   -0.3093 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7872    0.2807    1.1265 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5490   -0.1726    1.5144 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4867   -0.2684    0.4509 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8350   -1.1254   -0.5435 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2038   -0.6215    1.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0257    0.3299    2.1352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9790   -0.7216    0.2314 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8177   -1.6491   -0.7682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0854   -1.9887   -1.2421 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9635   -2.2762   -0.1845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0732   -3.1540   -2.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7409   -4.2053   -1.9541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2672   -3.1049   -3.2658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6076   -0.7792   -1.9909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6406    0.4433   -1.1382 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8987    1.5409   -1.9623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4090    0.6392   -0.2980 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7917    1.4157    0.8622 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3404    2.5583    1.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8136    3.2465    2.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4076    3.1650    0.3463 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7688    1.4666   -0.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4196   -0.0385   -0.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6152    0.2140    0.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6931   -1.2327    1.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1533    0.3566    2.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4298    0.7668    0.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3223   -0.8651   -1.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3306   -1.5939    1.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5021   -0.1105    2.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8335   -1.0707    0.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7197   -2.7792   -0.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2696   -3.1229   -3.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0238   -0.6662   -2.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6522   -1.0171   -2.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5146    0.3490   -0.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0169    1.8747   -2.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5853    1.1235   -0.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1830    4.1093    2.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8660    3.5806    2.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7318    2.5287    3.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2240    3.8963    0.6634 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
  8 10  1  0
 10 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
 18 20  1  0
 20 21  1  0
 21 22  2  3
 22 23  1  0
 22 24  1  0
 20 10  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  6
  7 31  1  0
  8 32  1  0
  9 33  1  0
 10 34  1  1
 13 35  1  0
 16 36  1  0
 17 37  1  0
 17 38  1  0
 18 39  1  1
 19 40  1  0
 20 41  1  6
 23 42  1  0
 23 43  1  0
 23 44  1  0
 24 45  1  0
M  END


  Mrv0541 05161318242D          

 24 24  0  0  0  0            999 V2000
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1842    3.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4663    4.2947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6283    3.3762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    3.5195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  4  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 11 10  1  1  0  0  0
 13  3  1  0  0  0  0
 13 12  1  1  0  0  0
 14  5  2  0  0  0  0
  9 14  1  6  0  0  0
 15  5  1  0  0  0  0
 16  6  2  0  0  0  0
  7 17  1  1  0  0  0
  8 18  1  6  0  0  0
 19 10  1  0  0  0  0
 20 12  2  0  0  0  0
 21 12  1  0  0  0  0
 13 22  1  6  0  0  0
 23  4  1  0  0  0  0
 23  6  1  0  0  0  0
 24 11  1  0  0  0  0
 24 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060492

> <DATABASE_NAME>
hmdb

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

> <FORMULA>
C13H21NO10

> <MOLECULAR_WEIGHT>
351.3065

> <EXACT_MASS>
351.116545897

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
32.7813019652738

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4S,5R,6R)-6-[(2R)-3-(acetyloxy)-1,2-dihydroxypropyl]-2,4-dihydroxy-5-[(1-hydroxyethylidene)amino]oxane-2-carboxylic acid

> <ALOGPS_LOGP>
-1.99

> <JCHEM_LOGP>
-2.729930865534884

> <ALOGPS_LOGS>
-0.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.187993585584652

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8829963879075646

> <JCHEM_PKA_STRONGEST_BASIC>
2.0616961849362347

> <JCHEM_POLAR_SURFACE_AREA>
186.33999999999997

> <JCHEM_REFRACTIVITY>
73.45460000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.30e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-acetyl-O-acetylneuraminate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060492
     RDKit          3D
N-acetyl-O-acetylneuraminate
 45 45  0  0  0  0  0  0  0  0999 V2000
    5.9525    0.3675   -0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6448   -0.3063    0.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3447   -1.3828   -0.3093 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7872    0.2807    1.1265 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5490   -0.1726    1.5144 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4867   -0.2684    0.4509 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8350   -1.1254   -0.5435 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2038   -0.6215    1.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0257    0.3299    2.1352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9790   -0.7216    0.2314 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8177   -1.6491   -0.7682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0854   -1.9887   -1.2421 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9635   -2.2762   -0.1845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0732   -3.1540   -2.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7409   -4.2053   -1.9541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2672   -3.1049   -3.2658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6076   -0.7792   -1.9909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6406    0.4433   -1.1382 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8987    1.5409   -1.9623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4090    0.6392   -0.2980 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7917    1.4157    0.8622 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3404    2.5583    1.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8136    3.2465    2.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4076    3.1650    0.3463 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7688    1.4666   -0.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4196   -0.0385   -0.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6152    0.2140    0.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6931   -1.2327    1.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1533    0.3566    2.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4298    0.7668    0.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3223   -0.8651   -1.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3306   -1.5939    1.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5021   -0.1105    2.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8335   -1.0707    0.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7197   -2.7792   -0.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2696   -3.1229   -3.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0238   -0.6662   -2.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6522   -1.0171   -2.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5146    0.3490   -0.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0169    1.8747   -2.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5853    1.1235   -0.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1830    4.1093    2.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8660    3.5806    2.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7318    2.5287    3.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2240    3.8963    0.6634 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
  8 10  1  0
 10 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
 18 20  1  0
 20 21  1  0
 21 22  2  3
 22 23  1  0
 22 24  1  0
 20 10  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  6
  7 31  1  0
  8 32  1  0
  9 33  1  0
 10 34  1  1
 13 35  1  0
 16 36  1  0
 17 37  1  0
 17 38  1  0
 18 39  1  1
 19 40  1  0
 20 41  1  6
 23 42  1  0
 23 43  1  0
 23 44  1  0
 24 45  1  0
M  END

HEADER    PROTEIN                                 16-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-MAY-13         0                                  
HETATM    1  C   UNK     0       0.000  -1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669   3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.344   6.570   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334   5.390   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       1.334   0.770   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0      -1.334   0.770   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       9.336   0.770   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       4.001   0.770   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       0.870   8.017   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -1.173   6.302   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       2.324   6.570   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       8.002   3.080   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2    6                                                            
CONECT    3    7   13                                                       
CONECT    4    8   23                                                       
CONECT    5    1   14   15                                                  
CONECT    6    2   16   23                                                  
CONECT    7    3    9   17                                                  
CONECT    8    4   10   18                                                  
CONECT    9    7   11   14                                                  
CONECT   10    8   11   19                                                  
CONECT   11    9   10   24                                                  
CONECT   12   13   20   21                                                  
CONECT   13    3   12   22   24                                             
CONECT   14    5    9                                                       
CONECT   15    5                                                            
CONECT   16    6                                                            
CONECT   17    7                                                            
CONECT   18    8                                                            
CONECT   19   10                                                            
CONECT   20   12                                                            
CONECT   21   12                                                            
CONECT   22   13                                                            
CONECT   23    4    6                                                       
CONECT   24   11   13                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   48    0
END

COMPND    HMDB0060492
HETATM    1  C1  UNL     1       5.952   0.368  -0.042  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.645  -0.306   0.245  1.00  0.00           C  
HETATM    3  O1  UNL     1       4.345  -1.383  -0.309  1.00  0.00           O  
HETATM    4  O2  UNL     1       3.787   0.281   1.126  1.00  0.00           O  
HETATM    5  C3  UNL     1       2.549  -0.173   1.514  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.487  -0.268   0.451  1.00  0.00           C  
HETATM    7  O3  UNL     1       1.835  -1.125  -0.544  1.00  0.00           O  
HETATM    8  C5  UNL     1       0.204  -0.621   1.154  1.00  0.00           C  
HETATM    9  O4  UNL     1      -0.026   0.330   2.135  1.00  0.00           O  
HETATM   10  C6  UNL     1      -0.979  -0.722   0.231  1.00  0.00           C  
HETATM   11  O5  UNL     1      -0.818  -1.649  -0.768  1.00  0.00           O  
HETATM   12  C7  UNL     1      -2.085  -1.989  -1.242  1.00  0.00           C  
HETATM   13  O6  UNL     1      -2.964  -2.276  -0.185  1.00  0.00           O  
HETATM   14  C8  UNL     1      -2.073  -3.154  -2.134  1.00  0.00           C  
HETATM   15  O7  UNL     1      -2.741  -4.205  -1.954  1.00  0.00           O  
HETATM   16  O8  UNL     1      -1.267  -3.105  -3.266  1.00  0.00           O  
HETATM   17  C9  UNL     1      -2.608  -0.779  -1.991  1.00  0.00           C  
HETATM   18  C10 UNL     1      -2.641   0.443  -1.138  1.00  0.00           C  
HETATM   19  O9  UNL     1      -2.899   1.541  -1.962  1.00  0.00           O  
HETATM   20  C11 UNL     1      -1.409   0.639  -0.298  1.00  0.00           C  
HETATM   21  N1  UNL     1      -1.792   1.416   0.862  1.00  0.00           N  
HETATM   22  C12 UNL     1      -1.340   2.558   1.156  1.00  0.00           C  
HETATM   23  C13 UNL     1      -1.814   3.246   2.371  1.00  0.00           C  
HETATM   24  O10 UNL     1      -0.408   3.165   0.346  1.00  0.00           O  
HETATM   25  H1  UNL     1       5.769   1.467  -0.211  1.00  0.00           H  
HETATM   26  H2  UNL     1       6.420  -0.038  -0.949  1.00  0.00           H  
HETATM   27  H3  UNL     1       6.615   0.214   0.811  1.00  0.00           H  
HETATM   28  H4  UNL     1       2.693  -1.233   1.903  1.00  0.00           H  
HETATM   29  H5  UNL     1       2.153   0.357   2.431  1.00  0.00           H  
HETATM   30  H6  UNL     1       1.430   0.767   0.006  1.00  0.00           H  
HETATM   31  H7  UNL     1       1.322  -0.865  -1.372  1.00  0.00           H  
HETATM   32  H8  UNL     1       0.331  -1.594   1.642  1.00  0.00           H  
HETATM   33  H9  UNL     1      -0.502  -0.110   2.872  1.00  0.00           H  
HETATM   34  H10 UNL     1      -1.834  -1.071   0.867  1.00  0.00           H  
HETATM   35  H11 UNL     1      -3.720  -2.779  -0.553  1.00  0.00           H  
HETATM   36  H12 UNL     1      -0.270  -3.123  -3.207  1.00  0.00           H  
HETATM   37  H13 UNL     1      -2.024  -0.666  -2.928  1.00  0.00           H  
HETATM   38  H14 UNL     1      -3.652  -1.017  -2.289  1.00  0.00           H  
HETATM   39  H15 UNL     1      -3.515   0.349  -0.446  1.00  0.00           H  
HETATM   40  H16 UNL     1      -2.017   1.875  -2.280  1.00  0.00           H  
HETATM   41  H17 UNL     1      -0.585   1.124  -0.867  1.00  0.00           H  
HETATM   42  H18 UNL     1      -1.183   4.109   2.651  1.00  0.00           H  
HETATM   43  H19 UNL     1      -2.866   3.581   2.258  1.00  0.00           H  
HETATM   44  H20 UNL     1      -1.732   2.529   3.238  1.00  0.00           H  
HETATM   45  H21 UNL     1       0.224   3.896   0.663  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   28   29
CONECT    6    7    8   30
CONECT    7   31
CONECT    8    9   10   32
CONECT    9   33
CONECT   10   11   20   34
CONECT   11   12
CONECT   12   13   14   17
CONECT   13   35
CONECT   14   15   15   16
CONECT   16   36
CONECT   17   18   37   38
CONECT   18   19   20   39
CONECT   19   40
CONECT   20   21   41
CONECT   21   22   22
CONECT   22   23   24
CONECT   23   42   43   44
CONECT   24   45
END

HMDB0060492
     RDKit          3D
N-acetyl-O-acetylneuraminate
 45 45  0  0  0  0  0  0  0  0999 V2000
    5.9525    0.3675   -0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6448   -0.3063    0.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3447   -1.3828   -0.3093 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7872    0.2807    1.1265 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5490   -0.1726    1.5144 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4867   -0.2684    0.4509 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8350   -1.1254   -0.5435 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2038   -0.6215    1.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0257    0.3299    2.1352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9790   -0.7216    0.2314 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8177   -1.6491   -0.7682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0854   -1.9887   -1.2421 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9635   -2.2762   -0.1845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0732   -3.1540   -2.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7409   -4.2053   -1.9541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2672   -3.1049   -3.2658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6076   -0.7792   -1.9909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6406    0.4433   -1.1382 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8987    1.5409   -1.9623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4090    0.6392   -0.2980 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7917    1.4157    0.8622 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3404    2.5583    1.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8136    3.2465    2.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4076    3.1650    0.3463 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7688    1.4666   -0.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4196   -0.0385   -0.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6152    0.2140    0.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6931   -1.2327    1.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1533    0.3566    2.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4298    0.7668    0.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3223   -0.8651   -1.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3306   -1.5939    1.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5021   -0.1105    2.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8335   -1.0707    0.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7197   -2.7792   -0.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2696   -3.1229   -3.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0238   -0.6662   -2.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6522   -1.0171   -2.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5146    0.3490   -0.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0169    1.8747   -2.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5853    1.1235   -0.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1830    4.1093    2.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8660    3.5806    2.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7318    2.5287    3.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2240    3.8963    0.6634 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
  8 10  1  0
 10 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
 18 20  1  0
 20 21  1  0
 21 22  2  3
 22 23  1  0
 22 24  1  0
 20 10  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  6
  7 31  1  0
  8 32  1  0
  9 33  1  0
 10 34  1  1
 13 35  1  0
 16 36  1  0
 17 37  1  0
 17 38  1  0
 18 39  1  1
 19 40  1  0
 20 41  1  6
 23 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-O-acetylneuraminic acid	Generator

Chemical Formula

C₁₃H₂₁NO₁₀

Average Molecular Weight

351.3065

Monoisotopic Molecular Weight

351.116545897

IUPAC Name

(2S,4S,5R,6R)-6-[(2R)-3-(acetyloxy)-1,2-dihydroxypropyl]-2,4-dihydroxy-5-[(1-hydroxyethylidene)amino]oxane-2-carboxylic acid

Traditional Name

N-acetyl-O-acetylneuraminate

CAS Registry Number

Not Available

SMILES

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

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0060492)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	53 g/L	ALOGPS
logP	-2	ALOGPS
logP	-2.7	ChemAxon
logS	-0.82	ALOGPS
pKa (Strongest Acidic)	2.88	ChemAxon
pKa (Strongest Basic)	2.06	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	186.34 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	73.45 m³·mol⁻¹	ChemAxon
Polarizability	32.78 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]+	180.429	31661259
DarkChem	[M-H]-	175.403	31661259
DeepCCS	[M+H]+	174.146	30932474
DeepCCS	[M-H]-	171.751	30932474
DeepCCS	[M-2H]-	205.026	30932474
DeepCCS	[M+Na]+	180.059	30932474
AllCCS	[M+H]+	179.1	32859911
AllCCS	[M+H-H2O]+	176.2	32859911
AllCCS	[M+NH4]+	181.7	32859911
AllCCS	[M+Na]+	182.4	32859911
AllCCS	[M-H]-	178.1	32859911
AllCCS	[M+Na-2H]-	178.3	32859911
AllCCS	[M+HCOO]-	178.6	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	1.51 minutes	32390414
Predicted by Siyang on May 30, 2022	11.024 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	8.52 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	799.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	233.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	40.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	164.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	62.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	277.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	268.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	668.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	605.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	76.1 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	989.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	206.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	231.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	501.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	342.1 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	475.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-acetyl-O-acetylneuraminate	CC(=O)OC[C@@H](O)C(O)[C@@H]1O[C@@](O)(C[C@H](O)[C@H]1N=C(C)O)C(O)=O	4070.8	Standard polar	33892256
N-acetyl-O-acetylneuraminate	CC(=O)OC[C@@H](O)C(O)[C@@H]1O[C@@](O)(C[C@H](O)[C@H]1N=C(C)O)C(O)=O	2450.5	Standard non polar	33892256
N-acetyl-O-acetylneuraminate	CC(=O)OC[C@@H](O)C(O)[C@@H]1O[C@@](O)(C[C@H](O)[C@H]1N=C(C)O)C(O)=O	2785.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-acetyl-O-acetylneuraminate,1TMS,isomer #1	CC(=O)OC[C@@H](O[Si](C)(C)C)C(O)[C@@H]1O[C@](O)(C(=O)O)C[C@H](O)[C@H]1N=C(C)O	2478.1	Semi standard non polar	33892256
N-acetyl-O-acetylneuraminate,1TMS,isomer #2	CC(=O)OC[C@@H](O)C(O[Si](C)(C)C)[C@@H]1O[C@](O)(C(=O)O)C[C@H](O)[C@H]1N=C(C)O	2494.6	Semi standard non polar	33892256
N-acetyl-O-acetylneuraminate,1TMS,isomer #3	CC(=O)OC[C@@H](O)C(O)[C@@H]1O[C@](O[Si](C)(C)C)(C(=O)O)C[C@H](O)[C@H]1N=C(C)O	2511.6	Semi standard non polar	33892256
N-acetyl-O-acetylneuraminate,1TMS,isomer #4	CC(=O)OC[C@@H](O)C(O)[C@@H]1O[C@](O)(C(=O)O)C[C@H](O[Si](C)(C)C)[C@H]1N=C(C)O	2501.4	Semi standard non polar	33892256
N-acetyl-O-acetylneuraminate,1TMS,isomer #5	CC(=O)OC[C@@H](O)C(O)[C@@H]1O[C@](O)(C(=O)O)C[C@H](O)[C@H]1N=C(C)O[Si](C)(C)C	2520.6	Semi standard non polar	33892256
N-acetyl-O-acetylneuraminate,1TMS,isomer #6	CC(=O)OC[C@@H](O)C(O)[C@@H]1O[C@](O)(C(=O)O[Si](C)(C)C)C[C@H](O)[C@H]1N=C(C)O	2464.9	Semi standard non polar	33892256
N-acetyl-O-acetylneuraminate,2TMS,isomer #1	CC(=O)OC[C@@H](O[Si](C)(C)C)C(O[Si](C)(C)C)[C@@H]1O[C@](O)(C(=O)O)C[C@H](O)[C@H]1N=C(C)O	2470.3	Semi standard non polar	33892256
N-acetyl-O-acetylneuraminate,2TMS,isomer #10	CC(=O)OC[C@@H](O)C(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	2465.8	Semi standard non polar	33892256
N-acetyl-O-acetylneuraminate,2TMS,isomer #11	CC(=O)OC[C@@H](O)C(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	2509.1	Semi standard non polar	33892256
N-acetyl-O-acetylneuraminate,2TMS,isomer #12	CC(=O)OC[C@@H](O)C(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	2548.6	Semi standard non polar	33892256
N-acetyl-O-acetylneuraminate,2TMS,isomer #13	CC(=O)OC[C@@H](O)C(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	2441.7	Semi standard non polar	33892256
N-acetyl-O-acetylneuraminate,2TMS,isomer #14	CC(=O)OC[C@@H](O)C(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	2488.2	Semi standard non polar	33892256
N-acetyl-O-acetylneuraminate,2TMS,isomer #15	CC(=O)OC[C@@H](O)C(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	2482.1	Semi standard non polar	33892256
N-acetyl-O-acetylneuraminate,2TMS,isomer #2	CC(=O)OC[C@@H](O[Si](C)(C)C)C(O)[C@@H]1O[C@](O[Si](C)(C)C)(C(=O)O)C[C@H](O)[C@H]1N=C(C)O	2490.3	Semi standard non polar	33892256
N-acetyl-O-acetylneuraminate,2TMS,isomer #3	CC(=O)OC[C@@H](O[Si](C)(C)C)C(O)[C@@H]1O[C@](O)(C(=O)O[Si](C)(C)C)C[C@H](O)[C@H]1N=C(C)O	2434.5	Semi standard non polar	33892256
N-acetyl-O-acetylneuraminate,2TMS,isomer #4	CC(=O)OC[C@@H](O[Si](C)(C)C)C(O)[C@@H]1O[C@](O)(C(=O)O)C[C@H](O[Si](C)(C)C)[C@H]1N=C(C)O	2463.9	Semi standard non polar	33892256
N-acetyl-O-acetylneuraminate,2TMS,isomer #5	CC(=O)OC[C@@H](O[Si](C)(C)C)C(O)[C@@H]1O[C@](O)(C(=O)O)C[C@H](O)[C@H]1N=C(C)O[Si](C)(C)C	2491.1	Semi standard non polar	33892256
N-acetyl-O-acetylneuraminate,2TMS,isomer #6	CC(=O)OC[C@@H](O)C(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	2513.9	Semi standard non polar	33892256
N-acetyl-O-acetylneuraminate,2TMS,isomer #7	CC(=O)OC[C@@H](O)C(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	2475.8	Semi standard non polar	33892256
N-acetyl-O-acetylneuraminate,2TMS,isomer #8	CC(=O)OC[C@@H](O)C(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	2501.4	Semi standard non polar	33892256
N-acetyl-O-acetylneuraminate,2TMS,isomer #9	CC(=O)OC[C@@H](O)C(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	2503.3	Semi standard non polar	33892256
N-acetyl-O-acetylneuraminate,3TMS,isomer #1	CC(=O)OC[C@@H](O[Si](C)(C)C)C(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	2516.4	Semi standard non polar	33892256
N-acetyl-O-acetylneuraminate,3TMS,isomer #10	CC(=O)OC[C@@H](O[Si](C)(C)C)C(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	2477.8	Semi standard non polar	33892256
N-acetyl-O-acetylneuraminate,3TMS,isomer #11	CC(=O)OC[C@@H](O)C(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	2487.8	Semi standard non polar	33892256
N-acetyl-O-acetylneuraminate,3TMS,isomer #12	CC(=O)OC[C@@H](O)C(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	2533.3	Semi standard non polar	33892256
N-acetyl-O-acetylneuraminate,3TMS,isomer #13	CC(=O)OC[C@@H](O)C(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	2531.6	Semi standard non polar	33892256
N-acetyl-O-acetylneuraminate,3TMS,isomer #14	CC(=O)OC[C@@H](O)C(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	2503.7	Semi standard non polar	33892256
N-acetyl-O-acetylneuraminate,3TMS,isomer #15	CC(=O)OC[C@@H](O)C(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	2489.5	Semi standard non polar	33892256
N-acetyl-O-acetylneuraminate,3TMS,isomer #16	CC(=O)OC[C@@H](O)C(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	2495.0	Semi standard non polar	33892256
N-acetyl-O-acetylneuraminate,3TMS,isomer #17	CC(=O)OC[C@@H](O)C(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	2468.5	Semi standard non polar	33892256
N-acetyl-O-acetylneuraminate,3TMS,isomer #18	CC(=O)OC[C@@H](O)C(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	2458.6	Semi standard non polar	33892256
N-acetyl-O-acetylneuraminate,3TMS,isomer #19	CC(=O)OC[C@@H](O)C(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	2510.4	Semi standard non polar	33892256
N-acetyl-O-acetylneuraminate,3TMS,isomer #2	CC(=O)OC[C@@H](O[Si](C)(C)C)C(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	2477.7	Semi standard non polar	33892256
N-acetyl-O-acetylneuraminate,3TMS,isomer #20	CC(=O)OC[C@@H](O)C(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	2459.1	Semi standard non polar	33892256
N-acetyl-O-acetylneuraminate,3TMS,isomer #3	CC(=O)OC[C@@H](O[Si](C)(C)C)C(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	2487.6	Semi standard non polar	33892256
N-acetyl-O-acetylneuraminate,3TMS,isomer #4	CC(=O)OC[C@@H](O[Si](C)(C)C)C(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	2476.6	Semi standard non polar	33892256
N-acetyl-O-acetylneuraminate,3TMS,isomer #5	CC(=O)OC[C@@H](O[Si](C)(C)C)C(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	2471.2	Semi standard non polar	33892256
N-acetyl-O-acetylneuraminate,3TMS,isomer #6	CC(=O)OC[C@@H](O[Si](C)(C)C)C(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	2505.7	Semi standard non polar	33892256
N-acetyl-O-acetylneuraminate,3TMS,isomer #7	CC(=O)OC[C@@H](O[Si](C)(C)C)C(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	2523.1	Semi standard non polar	33892256
N-acetyl-O-acetylneuraminate,3TMS,isomer #8	CC(=O)OC[C@@H](O[Si](C)(C)C)C(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	2468.3	Semi standard non polar	33892256
N-acetyl-O-acetylneuraminate,3TMS,isomer #9	CC(=O)OC[C@@H](O[Si](C)(C)C)C(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	2461.8	Semi standard non polar	33892256
N-acetyl-O-acetylneuraminate,4TMS,isomer #1	CC(=O)OC[C@@H](O[Si](C)(C)C)C(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	2505.7	Semi standard non polar	33892256
N-acetyl-O-acetylneuraminate,4TMS,isomer #10	CC(=O)OC[C@@H](O[Si](C)(C)C)C(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	2480.3	Semi standard non polar	33892256
N-acetyl-O-acetylneuraminate,4TMS,isomer #11	CC(=O)OC[C@@H](O)C(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	2521.6	Semi standard non polar	33892256
N-acetyl-O-acetylneuraminate,4TMS,isomer #12	CC(=O)OC[C@@H](O)C(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	2489.0	Semi standard non polar	33892256
N-acetyl-O-acetylneuraminate,4TMS,isomer #13	CC(=O)OC[C@@H](O)C(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	2522.2	Semi standard non polar	33892256
N-acetyl-O-acetylneuraminate,4TMS,isomer #14	CC(=O)OC[C@@H](O)C(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	2499.8	Semi standard non polar	33892256
N-acetyl-O-acetylneuraminate,4TMS,isomer #15	CC(=O)OC[C@@H](O)C(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	2478.6	Semi standard non polar	33892256
N-acetyl-O-acetylneuraminate,4TMS,isomer #2	CC(=O)OC[C@@H](O[Si](C)(C)C)C(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	2535.0	Semi standard non polar	33892256
N-acetyl-O-acetylneuraminate,4TMS,isomer #3	CC(=O)OC[C@@H](O[Si](C)(C)C)C(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	2515.3	Semi standard non polar	33892256
N-acetyl-O-acetylneuraminate,4TMS,isomer #4	CC(=O)OC[C@@H](O[Si](C)(C)C)C(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	2518.1	Semi standard non polar	33892256
N-acetyl-O-acetylneuraminate,4TMS,isomer #5	CC(=O)OC[C@@H](O[Si](C)(C)C)C(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	2478.0	Semi standard non polar	33892256
N-acetyl-O-acetylneuraminate,4TMS,isomer #6	CC(=O)OC[C@@H](O[Si](C)(C)C)C(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	2483.7	Semi standard non polar	33892256
N-acetyl-O-acetylneuraminate,4TMS,isomer #7	CC(=O)OC[C@@H](O[Si](C)(C)C)C(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	2513.6	Semi standard non polar	33892256
N-acetyl-O-acetylneuraminate,4TMS,isomer #8	CC(=O)OC[C@@H](O[Si](C)(C)C)C(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	2487.7	Semi standard non polar	33892256
N-acetyl-O-acetylneuraminate,4TMS,isomer #9	CC(=O)OC[C@@H](O[Si](C)(C)C)C(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	2515.1	Semi standard non polar	33892256
N-acetyl-O-acetylneuraminate,5TMS,isomer #1	CC(=O)OC[C@@H](O[Si](C)(C)C)C(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	2541.2	Semi standard non polar	33892256
N-acetyl-O-acetylneuraminate,5TMS,isomer #2	CC(=O)OC[C@@H](O[Si](C)(C)C)C(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	2495.0	Semi standard non polar	33892256
N-acetyl-O-acetylneuraminate,5TMS,isomer #3	CC(=O)OC[C@@H](O[Si](C)(C)C)C(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	2529.1	Semi standard non polar	33892256
N-acetyl-O-acetylneuraminate,5TMS,isomer #4	CC(=O)OC[C@@H](O[Si](C)(C)C)C(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	2500.1	Semi standard non polar	33892256
N-acetyl-O-acetylneuraminate,5TMS,isomer #5	CC(=O)OC[C@@H](O[Si](C)(C)C)C(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	2496.1	Semi standard non polar	33892256
N-acetyl-O-acetylneuraminate,5TMS,isomer #6	CC(=O)OC[C@@H](O)C(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	2500.7	Semi standard non polar	33892256
N-acetyl-O-acetylneuraminate,6TMS,isomer #1	CC(=O)OC[C@@H](O[Si](C)(C)C)C(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	2534.6	Semi standard non polar	33892256
N-acetyl-O-acetylneuraminate,1TBDMS,isomer #1	CC(=O)OC[C@@H](O[Si](C)(C)C(C)(C)C)C(O)[C@@H]1O[C@](O)(C(=O)O)C[C@H](O)[C@H]1N=C(C)O	2680.6	Semi standard non polar	33892256
N-acetyl-O-acetylneuraminate,1TBDMS,isomer #2	CC(=O)OC[C@@H](O)C(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	2712.3	Semi standard non polar	33892256
N-acetyl-O-acetylneuraminate,1TBDMS,isomer #3	CC(=O)OC[C@@H](O)C(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	2737.3	Semi standard non polar	33892256
N-acetyl-O-acetylneuraminate,1TBDMS,isomer #4	CC(=O)OC[C@@H](O)C(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	2705.1	Semi standard non polar	33892256
N-acetyl-O-acetylneuraminate,1TBDMS,isomer #5	CC(=O)OC[C@@H](O)C(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	2732.7	Semi standard non polar	33892256
N-acetyl-O-acetylneuraminate,1TBDMS,isomer #6	CC(=O)OC[C@@H](O)C(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	2703.0	Semi standard non polar	33892256
N-acetyl-O-acetylneuraminate,2TBDMS,isomer #1	CC(=O)OC[C@@H](O[Si](C)(C)C(C)(C)C)C(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	2892.2	Semi standard non polar	33892256
N-acetyl-O-acetylneuraminate,2TBDMS,isomer #10	CC(=O)OC[C@@H](O)C(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	2937.9	Semi standard non polar	33892256
N-acetyl-O-acetylneuraminate,2TBDMS,isomer #11	CC(=O)OC[C@@H](O)C(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	2944.8	Semi standard non polar	33892256
N-acetyl-O-acetylneuraminate,2TBDMS,isomer #12	CC(=O)OC[C@@H](O)C(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	2979.8	Semi standard non polar	33892256
N-acetyl-O-acetylneuraminate,2TBDMS,isomer #13	CC(=O)OC[C@@H](O)C(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	2912.5	Semi standard non polar	33892256
N-acetyl-O-acetylneuraminate,2TBDMS,isomer #14	CC(=O)OC[C@@H](O)C(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	2929.4	Semi standard non polar	33892256
N-acetyl-O-acetylneuraminate,2TBDMS,isomer #15	CC(=O)OC[C@@H](O)C(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	2925.1	Semi standard non polar	33892256
N-acetyl-O-acetylneuraminate,2TBDMS,isomer #2	CC(=O)OC[C@@H](O[Si](C)(C)C(C)(C)C)C(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	2936.3	Semi standard non polar	33892256
N-acetyl-O-acetylneuraminate,2TBDMS,isomer #3	CC(=O)OC[C@@H](O[Si](C)(C)C(C)(C)C)C(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	2891.1	Semi standard non polar	33892256
N-acetyl-O-acetylneuraminate,2TBDMS,isomer #4	CC(=O)OC[C@@H](O[Si](C)(C)C(C)(C)C)C(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	2899.6	Semi standard non polar	33892256
N-acetyl-O-acetylneuraminate,2TBDMS,isomer #5	CC(=O)OC[C@@H](O[Si](C)(C)C(C)(C)C)C(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	2907.1	Semi standard non polar	33892256
N-acetyl-O-acetylneuraminate,2TBDMS,isomer #6	CC(=O)OC[C@@H](O)C(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	2948.2	Semi standard non polar	33892256
N-acetyl-O-acetylneuraminate,2TBDMS,isomer #7	CC(=O)OC[C@@H](O)C(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	2923.9	Semi standard non polar	33892256
N-acetyl-O-acetylneuraminate,2TBDMS,isomer #8	CC(=O)OC[C@@H](O)C(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	2922.8	Semi standard non polar	33892256
N-acetyl-O-acetylneuraminate,2TBDMS,isomer #9	CC(=O)OC[C@@H](O)C(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	2939.4	Semi standard non polar	33892256
N-acetyl-O-acetylneuraminate,3TBDMS,isomer #1	CC(=O)OC[C@@H](O[Si](C)(C)C(C)(C)C)C(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	3145.3	Semi standard non polar	33892256
N-acetyl-O-acetylneuraminate,3TBDMS,isomer #10	CC(=O)OC[C@@H](O[Si](C)(C)C(C)(C)C)C(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	3126.0	Semi standard non polar	33892256
N-acetyl-O-acetylneuraminate,3TBDMS,isomer #11	CC(=O)OC[C@@H](O)C(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	3126.8	Semi standard non polar	33892256
N-acetyl-O-acetylneuraminate,3TBDMS,isomer #12	CC(=O)OC[C@@H](O)C(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	3151.6	Semi standard non polar	33892256
N-acetyl-O-acetylneuraminate,3TBDMS,isomer #13	CC(=O)OC[C@@H](O)C(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	3155.8	Semi standard non polar	33892256
N-acetyl-O-acetylneuraminate,3TBDMS,isomer #14	CC(=O)OC[C@@H](O)C(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	3140.1	Semi standard non polar	33892256
N-acetyl-O-acetylneuraminate,3TBDMS,isomer #15	CC(=O)OC[C@@H](O)C(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	3136.1	Semi standard non polar	33892256
N-acetyl-O-acetylneuraminate,3TBDMS,isomer #16	CC(=O)OC[C@@H](O)C(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	3142.9	Semi standard non polar	33892256
N-acetyl-O-acetylneuraminate,3TBDMS,isomer #17	CC(=O)OC[C@@H](O)C(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	3155.0	Semi standard non polar	33892256
N-acetyl-O-acetylneuraminate,3TBDMS,isomer #18	CC(=O)OC[C@@H](O)C(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	3131.9	Semi standard non polar	33892256
N-acetyl-O-acetylneuraminate,3TBDMS,isomer #19	CC(=O)OC[C@@H](O)C(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	3156.6	Semi standard non polar	33892256
N-acetyl-O-acetylneuraminate,3TBDMS,isomer #2	CC(=O)OC[C@@H](O[Si](C)(C)C(C)(C)C)C(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	3123.8	Semi standard non polar	33892256
N-acetyl-O-acetylneuraminate,3TBDMS,isomer #20	CC(=O)OC[C@@H](O)C(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	3126.4	Semi standard non polar	33892256
N-acetyl-O-acetylneuraminate,3TBDMS,isomer #3	CC(=O)OC[C@@H](O[Si](C)(C)C(C)(C)C)C(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	3126.4	Semi standard non polar	33892256
N-acetyl-O-acetylneuraminate,3TBDMS,isomer #4	CC(=O)OC[C@@H](O[Si](C)(C)C(C)(C)C)C(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	3123.7	Semi standard non polar	33892256
N-acetyl-O-acetylneuraminate,3TBDMS,isomer #5	CC(=O)OC[C@@H](O[Si](C)(C)C(C)(C)C)C(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	3138.1	Semi standard non polar	33892256
N-acetyl-O-acetylneuraminate,3TBDMS,isomer #6	CC(=O)OC[C@@H](O[Si](C)(C)C(C)(C)C)C(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	3149.9	Semi standard non polar	33892256
N-acetyl-O-acetylneuraminate,3TBDMS,isomer #7	CC(=O)OC[C@@H](O[Si](C)(C)C(C)(C)C)C(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	3156.6	Semi standard non polar	33892256
N-acetyl-O-acetylneuraminate,3TBDMS,isomer #8	CC(=O)OC[C@@H](O[Si](C)(C)C(C)(C)C)C(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	3124.9	Semi standard non polar	33892256
N-acetyl-O-acetylneuraminate,3TBDMS,isomer #9	CC(=O)OC[C@@H](O[Si](C)(C)C(C)(C)C)C(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	3107.4	Semi standard non polar	33892256
N-acetyl-O-acetylneuraminate,4TBDMS,isomer #1	CC(=O)OC[C@@H](O[Si](C)(C)C(C)(C)C)C(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	3318.5	Semi standard non polar	33892256
N-acetyl-O-acetylneuraminate,4TBDMS,isomer #10	CC(=O)OC[C@@H](O[Si](C)(C)C(C)(C)C)C(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	3330.1	Semi standard non polar	33892256
N-acetyl-O-acetylneuraminate,4TBDMS,isomer #11	CC(=O)OC[C@@H](O)C(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[Si](C)(C)C(C)(C)C)[C@H]1N=C(C)O	3324.7	Semi standard non polar	33892256
N-acetyl-O-acetylneuraminate,4TBDMS,isomer #12	CC(=O)OC[C@@H](O)C(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	3318.9	Semi standard non polar	33892256
N-acetyl-O-acetylneuraminate,4TBDMS,isomer #13	CC(=O)OC[C@@H](O)C(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	3342.4	Semi standard non polar	33892256
N-acetyl-O-acetylneuraminate,4TBDMS,isomer #14	CC(=O)OC[C@@H](O)C(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	3350.3	Semi standard non polar	33892256
N-acetyl-O-acetylneuraminate,4TBDMS,isomer #15	CC(=O)OC[C@@H](O)C(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	3327.7	Semi standard non polar	33892256
N-acetyl-O-acetylneuraminate,4TBDMS,isomer #2	CC(=O)OC[C@@H](O[Si](C)(C)C(C)(C)C)C(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	3337.9	Semi standard non polar	33892256
N-acetyl-O-acetylneuraminate,4TBDMS,isomer #3	CC(=O)OC[C@@H](O[Si](C)(C)C(C)(C)C)C(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	3343.4	Semi standard non polar	33892256
N-acetyl-O-acetylneuraminate,4TBDMS,isomer #4	CC(=O)OC[C@@H](O[Si](C)(C)C(C)(C)C)C(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	3341.5	Semi standard non polar	33892256
N-acetyl-O-acetylneuraminate,4TBDMS,isomer #5	CC(=O)OC[C@@H](O[Si](C)(C)C(C)(C)C)C(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	3339.8	Semi standard non polar	33892256
N-acetyl-O-acetylneuraminate,4TBDMS,isomer #6	CC(=O)OC[C@@H](O[Si](C)(C)C(C)(C)C)C(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	3334.5	Semi standard non polar	33892256
N-acetyl-O-acetylneuraminate,4TBDMS,isomer #7	CC(=O)OC[C@@H](O[Si](C)(C)C(C)(C)C)C(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	3329.8	Semi standard non polar	33892256
N-acetyl-O-acetylneuraminate,4TBDMS,isomer #8	CC(=O)OC[C@@H](O[Si](C)(C)C(C)(C)C)C(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	3325.3	Semi standard non polar	33892256
N-acetyl-O-acetylneuraminate,4TBDMS,isomer #9	CC(=O)OC[C@@H](O[Si](C)(C)C(C)(C)C)C(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	3340.6	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-O-acetylneuraminate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f7o-5973000000-49c9c0b60b424a88409f	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-acetyl-O-acetylneuraminate GC-MS (4 TMS) - 70eV, Positive	splash10-00di-6411297000-45797104bba9512ff786	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-acetyl-O-acetylneuraminate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-acetyl-O-acetylneuraminate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-acetyl-O-acetylneuraminate 10V, Positive-QTOF	splash10-0f8c-1039000000-8bad72ec9d898b5f72a1	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-acetyl-O-acetylneuraminate 20V, Positive-QTOF	splash10-0fyo-2494000000-121a0b209391f1d47fec	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-acetyl-O-acetylneuraminate 40V, Positive-QTOF	splash10-0h2f-9310000000-6f80bb6111bd6608955c	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-acetyl-O-acetylneuraminate 10V, Negative-QTOF	splash10-0a59-9486000000-d95c6ebb055e11a4a1e7	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-acetyl-O-acetylneuraminate 20V, Negative-QTOF	splash10-052r-9110000000-e97998d2b2fb4f24dc7b	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-acetyl-O-acetylneuraminate 40V, Negative-QTOF	splash10-0a4i-9300000000-43e1a5a5ea54c4a27737	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-acetyl-O-acetylneuraminate 10V, Positive-QTOF	splash10-0uec-0059000000-fe47d7a2cdf61b12bd4c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-acetyl-O-acetylneuraminate 20V, Positive-QTOF	splash10-02tc-1295000000-ffa35b0a5d1de2166d6f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-acetyl-O-acetylneuraminate 40V, Positive-QTOF	splash10-02t9-6950000000-aff2ea52608cc778bb37	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-acetyl-O-acetylneuraminate 10V, Negative-QTOF	splash10-0zfu-0039000000-d1ae5266421dead1055a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-acetyl-O-acetylneuraminate 20V, Negative-QTOF	splash10-0pbc-4091000000-3d64ee676111242dcdf5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-acetyl-O-acetylneuraminate 40V, Negative-QTOF	splash10-0a4l-9110000000-55c51908de9dc9951c49	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11953823

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

M02545

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Enzymes

Enzyme Details

1. Sialate O-acetylesterase

General function:: Involved in sialate O-acetylesterase activity
Specific function:: Catalyzes the removal of O-acetyl ester groups from position 9 of the parent sialic acid, N-acetylneuraminic acid.
Gene Name:: SIAE
Uniprot ID:: Q9HAT2
Molecular weight:: 54572.035

Reactions

N-acetyl-O-acetylneuraminate + Water → N-Acetylneuraminic acid + Acetic acid	details

Showing metabocard for N-acetyl-O-acetylneuraminate (HMDB0060492)

MOL for HMDB0060492 (N-acetyl-O-acetylneuraminate)

3D MOL for HMDB0060492 (N-acetyl-O-acetylneuraminate)

3D SDF for HMDB0060492 (N-acetyl-O-acetylneuraminate)

3D-SDF for HMDB0060492 (N-acetyl-O-acetylneuraminate)

PDB for HMDB0060492 (N-acetyl-O-acetylneuraminate)

3D PDB for HMDB0060492 (N-acetyl-O-acetylneuraminate)

SMILES for HMDB0060492 (N-acetyl-O-acetylneuraminate)

INCHI for HMDB0060492 (N-acetyl-O-acetylneuraminate)

Structure for HMDB0060492 (N-acetyl-O-acetylneuraminate)

3D Structure for HMDB0060492 (N-acetyl-O-acetylneuraminate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

Reactions